From 819b1c735553133b9d69e5215a3f08078aa35241 Mon Sep 17 00:00:00 2001 From: Laura-zj <64767132+Laura-zj@users.noreply.github.com> Date: Fri, 27 Aug 2021 11:03:43 +0800 Subject: [PATCH 1/9] Add files via upload --- .../Subsection/Untitled.ipynb | 305 ++++++++++++++++++ 1 file changed, 305 insertions(+) create mode 100644 scripts/TrajectoriesPreparation/Subsection/Untitled.ipynb diff --git a/scripts/TrajectoriesPreparation/Subsection/Untitled.ipynb b/scripts/TrajectoriesPreparation/Subsection/Untitled.ipynb new file mode 100644 index 0000000..11149fa --- /dev/null +++ b/scripts/TrajectoriesPreparation/Subsection/Untitled.ipynb @@ -0,0 +1,305 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 6, + "metadata": { + "ExecuteTime": { + "end_time": "2021-07-13T02:47:43.349572Z", + "start_time": "2021-07-13T02:47:43.321622Z" + } + }, + "outputs": [], + "source": [ + "rand_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", + "dele_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Truncation/TDD_r2p_1_dele/'\n", + "file_list = os.listdir(dele_path)\n", + "dele_file= rand_path + 'r_p_total_dele_P1.xyz'\n", + "dele_list = []\n", + "for file in file_list:\n", + " traj_dele = dele_path + file\n", + " with open(traj_dele,'r') as fr:\n", + " lines_list = fr.readlines()\n", + " file_len = len(lines_list)\n", + " atom_num = 22\n", + " for i in range(int(file_len/(atom_num+2))): \n", + " dele_list.append(lines_list[i*(atom_num+2):i*(atom_num+2)+atom_num+2])\n", + "with open(dele_file ,'w+') as fw:\n", + " for j in range(len(dele_list)):\n", + " fw.writelines(dele_list[j]) " + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": { + "ExecuteTime": { + "end_time": "2021-07-13T02:55:58.558207Z", + "start_time": "2021-07-13T02:55:58.503340Z" + } + }, + "outputs": [], + "source": [ + "import os\n", + "import math\n", + "atom1_num = 4\n", + "atom2_num = 14\n", + "lines_list = []\n", + "every_point_list = []\n", + "orign_path ='K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", + "dele_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", + "#orign_path = 'C:/Users/Yuan/Desktop/test/yeah/dele'\n", + "#dele_path = 'C:/Users/Yuan/Desktop/test/yeah/P2_10-12_dele_total'\n", + "file_list = os.listdir(orign_path)\n", + "traj_file = orign_path + 'r_p_total_dele_P1.xyz'\n", + "traj_dele = dele_path + \"2.84_2.73_bondlength.xyz\"\n", + " #print(traj_file)\n", + "with open(traj_file,'r') as fr:\n", + " for line in fr:\n", + " lines_list.append(line)\n", + " file_len = len(lines_list)\n", + " atom_num = eval(lines_list[0].strip())\n", + " #print(atom_num)\n", + " for i in range(int(file_len/(atom_num+2))): \n", + " #print(i)\n", + " \n", + " #bond(6,13)\n", + " coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split()\n", + " coord1 = [eval(coord1_list[1]),eval(coord1_list[2]),eval(coord1_list[3])]\n", + " coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split()\n", + " coord2 = [eval(coord2_list[1]),eval(coord2_list[2]),eval(coord2_list[3])]\n", + " length1 = math.sqrt((coord1[0]-coord2[0])**2 + (coord1[1]-coord2[1])**2 + (coord1[2]-coord2[2])**2)\n", + " #print(length1)\n", + " #P1 or P2\n", + " #coord3_list = lines_list[i*(atom_num+2)+atom3_num+1].strip().split()\n", + " #coord3 = [eval(coord3_list[1]),eval(coord3_list[2]),eval(coord3_list[3])]\n", + " #coord4_list = lines_list[i*(atom_num+2)+atom4_num+1].strip().split()\n", + " #coord4 = [eval(coord4_list[1]),eval(coord4_list[2]),eval(coord4_list[3])]\n", + " #length2 = math.sqrt((coord3[0]-coord4[0])**2 + (coord3[1]-coord4[1])**2 + (coord3[2]-coord4[2])**2)\n", + " if length1 >= 2.73 and length1 < 2.84 :\n", + " every_point_list.append(lines_list[i*(atom_num+2):i*(atom_num+2)+atom_num+2])\n", + "\n", + "with open(traj_dele ,'w') as fw:\n", + " for j in range(len( every_point_list)):\n", + " fw.writelines(every_point_list[j]) \n" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": { + "ExecuteTime": { + "end_time": "2021-07-13T02:58:56.423183Z", + "start_time": "2021-07-13T02:58:56.414205Z" + }, + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "6\n" + ] + } + ], + "source": [ + "#统计一共有多少个点(看文件夹下的分文件--分文件汇总)\n", + "orign_path ='K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", + "#orign_path = 'C:/Users/Yuan/Desktop/test/yeah/dele'\n", + "#dele_path = 'C:/Users/Yuan/Desktop/test/yeah/P2_10-12_dele_total'\n", + "file_list = os.listdir(orign_path)\n", + "flag = 0\n", + "traj_file= orign_path + '2.90_2.84_bondlength.xyz'\n", + "with open(traj_file,'r') as fr:\n", + " lines_list = fr.readlines()\n", + " file_len = len(lines_list)\n", + " atom_num = eval(lines_list[0].strip())\n", + " every_point_list = []\n", + " for i in range(int(file_len/(atom_num+2))): \n", + " flag+=1\n", + "print(flag)" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": { + "ExecuteTime": { + "end_time": "2021-07-13T06:20:54.079628Z", + "start_time": "2021-07-13T06:20:54.045696Z" + } + }, + "outputs": [], + "source": [ + "#⑤xyz2xtc\n", + "from __future__ import print_function\n", + "import mdtraj as md\n", + "import matplotlib.pyplot as plt\n", + "plt.switch_backend('agg')\n", + "from matplotlib.colors import colorConverter\n", + "from sklearn.decomposition import PCA\n", + "from itertools import combinations\n", + "from msmbuilder.cluster import MiniBatchKMedoids\n", + "import numpy as np\n", + "traj_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", + "top_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", + "anal_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Parent analysis/'\n", + "\n", + "traj_origin = md.load(traj_path + '2.90_2.84_bondlength.xyz', top = top_path +'./dimerization-low-hp-C2-opt.pdb') \n", + "traj_origin[0:10000:1].save_xtc(anal_path + '2.90_2.84_bondlength.xtc')" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": { + "ExecuteTime": { + "end_time": "2021-07-13T06:28:25.517446Z", + "start_time": "2021-07-13T06:28:25.480784Z" + }, + "run_control": { + "marked": true + } + }, + "outputs": [], + "source": [ + "import os\n", + "import pandas as pd\n", + "from glob import glob\n", + "def Total_Entropy(filename):\n", + " total = []\n", + " with open (filename,'r') as fr:\n", + " line_list = fr.readlines()\n", + " for line in line_list:\n", + " words = line.split()\n", + " #print(words)\n", + " if words[0] == 'TOTAL' and words[1] == 'CONFIGURATIONAL':\n", + " words[4]= float(words[4])\n", + " file = filename.split('\\\\')\n", + " #total_entropy = '%s\\t%s\\t%s\\t%s : %.2f'%(file[1],words[0],words[1],words[2],words[4])\n", + " total_entropy = '%s\\t : %.2f'%(file[1],words[4])\n", + " #print(total_entropy)\n", + " MI_tatal_entropy = path + 'MI_tatal_entropy.txt'\n", + " \n", + "path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Parent analysis/PARENT-master/total_ouputs/'\n", + "\n", + "for filename in glob(path+'\\\\*.txt'):\n", + " Total_Entropy(filename) \n", + "\n", + "D1_D2_conf_file = path + 'D1_D2_conf.txt'\n", + "file_list = os.listdir(path)\n", + "for file in file_list:\n", + " D2_MI_total = 0\n", + " D1_entropy_total = 0\n", + " conf_entropy_total = 0\n", + " filename = path + '\\\\'+file\n", + " with open (filename,'r') as fr:\n", + " line_list = fr.readlines()\n", + " for line in line_list:\n", + " words = line.split()\n", + " #print(words)\n", + " if words[1] == '1D' :\n", + " D1_entropy= float(words[5])\n", + " D1_entropy_total = D1_entropy + D1_entropy_total\n", + " if words[1] == '2D' and words[3] =='MUTUAL':\n", + " D2_MI= float(words[6])\n", + " D2_MI_total = D2_MI + D2_MI_total\n", + " file = filename.split('\\\\')\n", + " if words[1] == 'CONFIGURATIONAL':\n", + " conf_entropy= float(words[4])\n", + " conf_entropy_total = conf_entropy + conf_entropy_total\n", + " #total_entropy = '%s\\t%s\\t%s\\t%s : %.2f'%(file[1],words[0],words[1],words[2],words[4])\n", + " D1_D2_conf_total = \"%s D1_entropy_total %.2f D2_MI_total %.2f conf_entropy_total %.2f\" %(file[1],float(D1_entropy_total),float(D2_MI_total),float(conf_entropy_total))\n", + " with open (D1_D2_conf_file,'a') as fw:\n", + " fw.writelines(D1_D2_conf_total)\n", + " fw.writelines('\\n') \n", + "title = []\n", + "D1_entropy = []\n", + "D2_MI = []\n", + "conf_entropy = []\n", + "with open (D1_D2_conf_file,'r') as fr:\n", + " line_list = fr.readlines()\n", + " for line in line_list:\n", + " words = line.split()\n", + " title.append(words[0])\n", + " D1_entropy.append(words[2])\n", + " D2_MI.append(words[4])\n", + " conf_entropy.append(words[6])\n", + "data = {\"total_outputs\":title,\"D1_entropy\": D1_entropy,\"D2_MI\": D2_MI,\"conf_entropy\":conf_entropy}\n", + "f1 = pd.DataFrame(data,columns = [\"total_outputs\",\"D1_entropy\",\"D2_MI\",\"conf_entropy\"]) \n", + "f1.to_excel(path + 'total_outputs.xls',sheet_name='data',index=None) " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.8" + }, + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "number_sections": true, + "sideBar": true, + "skip_h1_title": false, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": false, + "toc_position": {}, + "toc_section_display": true, + "toc_window_display": false + }, + "varInspector": { + "cols": { + "lenName": 16, + "lenType": 16, + "lenVar": 40 + }, + "kernels_config": { + "python": { + "delete_cmd_postfix": "", + "delete_cmd_prefix": "del ", + "library": "var_list.py", + "varRefreshCmd": "print(var_dic_list())" + }, + "r": { + "delete_cmd_postfix": ") ", + "delete_cmd_prefix": "rm(", + "library": "var_list.r", + "varRefreshCmd": "cat(var_dic_list()) " + } + }, + "types_to_exclude": [ + "module", + "function", + "builtin_function_or_method", + "instance", + "_Feature" + ], + "window_display": false + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} From 6b72e74d785fdfb5ea91851c328783f3ce9c2d27 Mon Sep 17 00:00:00 2001 From: Laura-zj <64767132+Laura-zj@users.noreply.github.com> Date: Thu, 2 Sep 2021 14:56:41 +0800 Subject: [PATCH 2/9] trajectories_processing_files Trajectories preparation: Step1.Run XYZtraj-Trajs.py Processing on the initial trajectories from Progdyn simulation 1.Previous ntraj file is the trajectories after processing. Updated ntraj file is the initial trajectories from Progdyn simulation. 2.Add procedure files: ./Trajectories preparation/Processing/reorder, TDD, TDD_p2p, TDD_r2pA, TDD_r2pB, TDD_r2r, trajTS 3.Update script : XYZtraj-Trajs_QZX.py 4.Update script : traj.conf --- .../XYZtraj-Trajs_QZ-checkpoint.ipynb | 1666 ++ .../Processing/TDD/ntraj1.xyz.txt | 599 + .../Processing/TDD/ntraj2.xyz.txt | 599 + .../Processing/TDD/ntraj3.xyz.txt | 599 + .../Processing/TDD/ntraj4.xyz.txt | 599 + .../Processing/TDD/ntraj5.xyz.txt | 599 + .../Processing/TDD/ntraj6.xyz.txt | 599 + .../Processing/XYZtraj-Trajs_QZX.py | 335 + .../Processing/ntraj/ntraj5.xyz | 14400 ++++++++++++++++ .../Processing/ntraj/ntraj6.xyz | 14400 ++++++++++++++++ .../Processing/reorder/ntraj1.xyz | 14400 ++++++++++++++++ .../Processing/reorder/ntraj2.xyz | 14400 ++++++++++++++++ .../Processing/reorder/ntraj3.xyz | 14400 ++++++++++++++++ .../Processing/reorder/ntraj4.xyz | 14400 ++++++++++++++++ .../Processing/reorder/ntraj5.xyz | 14400 ++++++++++++++++ .../Processing/reorder/ntraj6.xyz | 14400 ++++++++++++++++ .../Processing/traj.conf | 2 +- .../Processing/trajTS/trajTs.txt | 6 + .../Processing/trajTS/trajTs.xyz | 144 + .../Processing/trajTS/traj_log | 6 + 20 files changed, 120952 insertions(+), 1 deletion(-) create mode 100644 scripts/TrajectoriesPreparation/Processing/.ipynb_checkpoints/XYZtraj-Trajs_QZ-checkpoint.ipynb create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD/ntraj1.xyz.txt create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD/ntraj2.xyz.txt create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD/ntraj3.xyz.txt create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD/ntraj4.xyz.txt create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD/ntraj5.xyz.txt create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD/ntraj6.xyz.txt create mode 100644 scripts/TrajectoriesPreparation/Processing/XYZtraj-Trajs_QZX.py create mode 100644 scripts/TrajectoriesPreparation/Processing/ntraj/ntraj5.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/ntraj/ntraj6.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/reorder/ntraj1.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/reorder/ntraj2.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/reorder/ntraj3.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/reorder/ntraj4.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/reorder/ntraj5.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/reorder/ntraj6.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.txt create mode 100644 scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/trajTS/traj_log diff --git a/scripts/TrajectoriesPreparation/Processing/.ipynb_checkpoints/XYZtraj-Trajs_QZ-checkpoint.ipynb b/scripts/TrajectoriesPreparation/Processing/.ipynb_checkpoints/XYZtraj-Trajs_QZ-checkpoint.ipynb new file mode 100644 index 0000000..c531cf0 --- /dev/null +++ b/scripts/TrajectoriesPreparation/Processing/.ipynb_checkpoints/XYZtraj-Trajs_QZ-checkpoint.ipynb @@ -0,0 +1,1666 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "ExecuteTime": { + "end_time": "2021-09-02T06:30:09.561371Z", + "start_time": "2021-09-02T06:29:59.884754Z" + }, + "scrolled": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Run ...\n", + "Available modes:\n", + "Mode 1:\t1 bond always forms, then 1 of 2 other bonds forms to create 2 products\n", + "Mode 2:\t1 of 2 possible bonds form to create 2 products\n", + "\n", + "Please choose analysis mode: 1\n", + "Enter indices for bond that always forms, then for the bonds corresponding to products A and B\n", + "Input atomic indices corresponding to N bonds, using as delimiter. Make sure the forming bond goes first\n", + "6 13 4 14 10 12\n", + "atom 1 6\n", + "atom 2 13\n", + "atom 3 4\n", + "atom 4 14\n", + "atom 5 10\n", + "atom 6 12\n", + "Do you think the indices are reasonable?(y/n): y\n", + "Working\n", + "Run ...\n", + "Working on ntraj1.xyz\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "The xyz file ntraj1.xyz does not have the TS geometry!\n", + "I cannot find the first TS and reorder is not feasible; break!\n", + "Working on ntraj2.xyz\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "The xyz file ntraj2.xyz does not have the TS geometry!\n", + "I cannot find the first TS and reorder is not feasible; break!\n", + "Working on ntraj3.xyz\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "The xyz file ntraj3.xyz does not have the TS geometry!\n", + "I cannot find the first TS and reorder is not feasible; break!\n", + "Working on ntraj4.xyz\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "The xyz file ntraj4.xyz does not have the TS geometry!\n", + "I cannot find the first TS and reorder is not feasible; break!\n", + "Working on ntraj1.xyz\n", + "The file ntraj1.xyz is empty.\n" + ] + }, + { + "ename": "AttributeError", + "evalue": "'Trajectories' object has no attribute 'n_idx'", + "output_type": "error", + "traceback": [ + "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[1;31mAttributeError\u001b[0m Traceback (most recent call last)", + "\u001b[1;32m\u001b[0m in \u001b[0;36m\u001b[1;34m\u001b[0m\n\u001b[0;32m 329\u001b[0m \u001b[0mprint\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'Results\\nTotal number of trajectories: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mtotal\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'\\nTotal forming product: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'\\nA: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m' B: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m' Recrossing_R_R: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mre_R\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m' Recrossing_P_P: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mre_P\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'\\nPercent product A: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m*\u001b[0m\u001b[1;36m100\u001b[0m\u001b[1;33m/\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'%\\nPercent product B: '\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mstr\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m*\u001b[0m\u001b[1;36m100\u001b[0m\u001b[1;33m/\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mA\u001b[0m\u001b[1;33m+\u001b[0m\u001b[0mB\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m+\u001b[0m\u001b[1;34m'%\\n'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m 330\u001b[0m \u001b[1;32mif\u001b[0m \u001b[0m__name__\u001b[0m \u001b[1;33m==\u001b[0m \u001b[1;34m'__main__'\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 331\u001b[1;33m \u001b[0mmain\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m", + "\u001b[1;32m\u001b[0m in \u001b[0;36mmain\u001b[1;34m()\u001b[0m\n\u001b[0;32m 311\u001b[0m \u001b[1;32mfor\u001b[0m \u001b[0mfilename\u001b[0m \u001b[1;32min\u001b[0m \u001b[0mglob\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mglob\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'./reorder/*.xyz'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m 312\u001b[0m \u001b[0mT\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mTrajectories\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mfilename\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0matom\u001b[0m\u001b[1;33m,\u001b[0m\u001b[0mmode\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 313\u001b[1;33m \u001b[0mresult\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mT\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mClassification\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m 314\u001b[0m \u001b[0mtotal\u001b[0m \u001b[1;33m+=\u001b[0m \u001b[1;36m1\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m 315\u001b[0m \u001b[1;32mif\u001b[0m \u001b[0mresult\u001b[0m \u001b[1;33m==\u001b[0m \u001b[1;34m'A'\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n", + "\u001b[1;32m\u001b[0m in \u001b[0;36mClassification\u001b[1;34m(self)\u001b[0m\n\u001b[0;32m 220\u001b[0m \u001b[0mprint\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'The xyz file '\u001b[0m \u001b[1;33m+\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mname\u001b[0m \u001b[1;33m+\u001b[0m \u001b[1;34m' has not been successfully initiated.'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m 221\u001b[0m \u001b[1;32mreturn\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m--> 222\u001b[1;33m \u001b[1;32melif\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mn_idx\u001b[0m \u001b[1;33m==\u001b[0m \u001b[1;36m0\u001b[0m\u001b[1;33m:\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m 223\u001b[0m \u001b[0mprint\u001b[0m\u001b[1;33m(\u001b[0m\u001b[1;34m'The xyz file '\u001b[0m \u001b[1;33m+\u001b[0m \u001b[0mself\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mname\u001b[0m \u001b[1;33m+\u001b[0m \u001b[1;34m' has zero snapshots.'\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0;32m 224\u001b[0m \u001b[1;32mreturn\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n", + "\u001b[1;31mAttributeError\u001b[0m: 'Trajectories' object has no attribute 'n_idx'" + ] + } + ], + "source": [ + "# This script should be revised to an object-oriented program, which defines TS extraction class, trajectories classfication class, etc.\n", + "import numpy as np\n", + "import sys\n", + "import os\n", + "import glob\n", + "import shutil\n", + "import matplotlib as mpl\n", + "mpl.use('Agg')\n", + "import matplotlib.pyplot as plt\n", + "import matplotlib.patches as mpatches\n", + "from matplotlib.collections import LineCollection\n", + "from matplotlib.collections import PatchCollection\n", + "from matplotlib.colors import colorConverter\n", + "from matplotlib.ticker import FuncFormatter\n", + "from scipy import stats\n", + "from scipy.stats import norm\n", + "\n", + "# Modify as needed for trajectories. This should be whatever index comes after \"runpoint\" in the trajectory header\n", + "RUNPOINT_IDX = 3\n", + "\n", + "def mkdir():\n", + " if os.path.exists('./trajTS'):\n", + " shutil.rmtree('./trajTS')\n", + " if os.path.exists('./reorder'):\n", + " shutil.rmtree('./reorder') \n", + " if os.path.exists('./TDD'):\n", + " shutil.rmtree('./TDD') \n", + " if os.path.exists('./TDD_r2pA'):\n", + " shutil.rmtree('./TDD_r2pA') \n", + " if os.path.exists('./TDD_r2pB'):\n", + " shutil.rmtree('./TDD_r2pB')\n", + " if os.path.exists('./TDD_r2r'):\n", + " shutil.rmtree('./TDD_r2r') \n", + " if os.path.exists('./TDD_p2p'):\n", + " shutil.rmtree('./TDD_p2p')\n", + " if os.path.exists('./TDD_inter'):\n", + " shutil.rmtree('./TDD_inter')\n", + " os.mkdir('./trajTS')\n", + " os.mkdir('./reorder')\n", + " os.mkdir('./TDD') \n", + " os.mkdir('./TDD_r2pA')\n", + " os.mkdir('./TDD_r2pB')\n", + " os.mkdir('./TDD_r2r')\n", + " os.mkdir('./TDD_p2p')\n", + " os.mkdir('./TDD_inter')\n", + " \n", + "def read_conf_file():\n", + " f = open('traj.conf')\n", + " lines = [a.strip() for a in f.readlines()]\n", + " f.close()\n", + " reset = lines[0]\n", + " if not lines[1].isdigit():\n", + " print('Invalid mode in conf file, must be a number')\n", + " exit(1)\n", + " else:\n", + " mode = int(lines[1])\n", + " if mode < 1 or mode > 2:\n", + " print('Invalid mode in conf file, too large or too small')\n", + " exit(1)\n", + " atoms = []\n", + " for num in lines[2].split():\n", + " if not num.isdigit():\n", + " print('Invalid atom index')\n", + " exit(1)\n", + " else:\n", + " atoms.append(int(num))\n", + " if (len(atoms) % 2) != 0:\n", + " raise TypeError('Odd number of atomic indices have been received–this is ODD!')\n", + " elif (mode == 1 and len(atoms) != 6) or (mode == 2 and len(atoms) != 4):\n", + " print('Invalid number of atoms. Exiting program')\n", + " exit(1)\n", + " print ('Run ...')\n", + " return reset, mode, atoms\n", + "\n", + "def Get_mode():\n", + " print('Available modes:\\nMode 1:\\t1 bond always forms, then 1 of 2 other bonds forms to create 2 products\\nMode 2:\\t1 of 2 possible bonds form to create 2 products\\n')\n", + " mode = input('Please choose analysis mode: ')\n", + " if not mode.isdigit() or int(mode) < 1 or int(mode) > 2:\n", + " print('Invalid mode selection. Exiting program')\n", + " exit(1)\n", + " return int(mode)\n", + "\n", + "def Get_atomindex(mode):\n", + " if mode == 1:\n", + " print('Enter indices for bond that always forms, then for the bonds corresponding to products A and B')\n", + " elif mode == 2:\n", + " print('Enter indices for bonds corresponding to product A, then product B')\n", + " atoms = [int(x) for x in\n", + " input('Input atomic indices corresponding to N bonds, using ' ' as delimiter. Make sure the forming bond goes first\\n').split()]\n", + " for i in range(0,len(atoms)):\n", + " print('atom ', str(i+1), ' ', str(atoms[i]))\n", + " judge = input('Do you think the indices are reasonable?(y/n): ')\n", + " if judge != 'y'or 'Y':\n", + " print('Working')\n", + " exit(1)\n", + " if (len(atoms) % 2) != 0:\n", + " raise TypeError('Odd number of atomic indices have been received–this is ODD!')\n", + " elif (mode == 1 and len(atoms) != 6) or (mode == 2 and len(atoms) != 4):\n", + " print('Invalid number of atoms. Exiting program')\n", + " exit(1)\n", + " print ('Run ...')\n", + " return atoms\n", + "\n", + "class Trajectories:\n", + " def __init__(self, file, atoms, mode):\n", + " # trajectory format for ProgDyn output\n", + " self.name = os.path.basename(file)\n", + " print ('Working on '+self.name)\n", + " if '.xyz' not in file:\n", + " raise TypeError('A ProgDyn .xyz file must be provided')\n", + " if os.stat(file).st_size == 0:\n", + " print('The file '+self.name+' is empty.')\n", + " return\n", + " #Creating new folders for the following analysis\n", + " #Open new file handles and get parameters\n", + " self.atoms = atoms\n", + " self.mode = mode\n", + " self.lines = open(file).readlines()\n", + " self.n_lines = len(self.lines)\n", + " if self.n_lines == 0:\n", + " print('The file ' + self.name + ' is empty.')\n", + " return\n", + " self.n_atoms = int(self.lines[0].split()[0])\n", + " self.n_idx = int((self.n_lines / (self.n_atoms + 2)))\n", + "\n", + " # This function is used to get distance from coordinates\n", + " def Get_distance(self,n):\n", + " if not hasattr(self, 'atoms'):\n", + " print('The xyz file ' + self.name + ' has not been successfully initiated.')\n", + " return\n", + " elif self.atoms == 0:\n", + " print('The xyz file ' + self.name + ' has zero atoms.')\n", + " return\n", + " X = np.zeros(len(self.atoms))\n", + " Y = np.zeros(len(self.atoms))\n", + " Z = np.zeros(len(self.atoms))\n", + " Bonds = np.zeros(int(len(self.atoms)/2))\n", + " for i in range(0, len(self.atoms)):\n", + " X[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[1])\n", + " Y[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[2])\n", + " Z[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[3])\n", + " for j in range(0, len(Bonds)):\n", + " Bonds[j] = round(((X[j*2+1] - X[j*2]) ** 2 + (Y[j*2+1] - Y[j*2]) ** 2 + (Z[j*2+1] - Z[j*2]) ** 2) ** .5, 3)\n", + " return Bonds\n", + "\n", + " # TS finder is used to collect the sampled TS geometries from trajectories. The sampled TS is usually the starting point of each trajectory\n", + " def TS_finder(self):\n", + " if not hasattr(self, 'n_idx'):\n", + " print('The xyz file ' + self.name + ' has not been successfully initiated.')\n", + " return\n", + " elif self.n_idx == 0:\n", + " print('The xyz file ' + self.name + ' has zero snapshots.')\n", + " return\n", + " fileout_TS_xyz = open('./trajTS/trajTs.xyz', 'a')\n", + " fileout_TS = open('./trajTS/trajTs.txt', 'a')\n", + " for i in range(0, self.n_idx):\n", + " if len(self.lines[1].split()) < RUNPOINT_IDX + 1:\n", + " print('The xyz file ' + self.name + ' does not have the snapshot numeration on the 4th word of the title line.')\n", + " break\n", + " elif int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) == 1:\n", + " bond_TS= self.Get_distance(i)\n", + " fileout_TS.write(self.name + ', ')\n", + " fileout_TS.write(', '.join([str(bond_TS[j]) for j in range(len(bond_TS))]))\n", + " fileout_TS.write('\\n')\n", + " fileout_TS.close()\n", + " for i in range(0, self.n_atoms + 2):\n", + " fileout_TS_xyz.write(self.lines[i])\n", + " fileout_TS_xyz.close()\n", + " break\n", + " else:\n", + " print('The xyz file ' + self.name + ' does not have the TS geometry!')\n", + "\n", + " def Rearrangement(self):\n", + " if not hasattr(self, 'lines'):\n", + " print('The xyz file ' + self.name + ' has not been successfully initiated.')\n", + " return\n", + " elif len(self.lines) == 0:\n", + " print('The xyz file ' + self.name + ' has zero lines.')\n", + " return\n", + " fileout_reorder = open('./reorder/' + self.name, 'w')\n", + " if len(self.lines[1].split()) < RUNPOINT_IDX + 1:\n", + " print('The xyz file ' + self.name + ' does not have the snapshot numeration on the 4th word of the title line.')\n", + " return\n", + " elif int(self.lines[1].split()[RUNPOINT_IDX]) != 1:\n", + " print('I cannot find the first TS and reorder is not feasible; break!')\n", + " return\n", + " else:\n", + " for i in range(1, self.n_idx):\n", + " if self.lines[1].split()[RUNPOINT_IDX] == self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]: break\n", + " n1 = i\n", + " n2 = self.n_idx - i\n", + " if n1 == n2 == 1:\n", + " print('The file ' + self.name + ' only has two TS points.')\n", + " return\n", + " else:\n", + " bond_TS = self.Get_distance(0)\n", + " bond_D1 = self.Get_distance(n1 - 1)\n", + " bond_D2 = self.Get_distance(self.n_idx - 1)\n", + " print('Bond 1 changes from D1:', bond_D1[0], ' to TS:', bond_TS[0], ' then to D2:',\n", + " bond_D2[0])\n", + " print('Assuming bond 1 forms from R to P')\n", + " if (bond_D2[0] > bond_D1[0]):\n", + " for i in range(0, n2):\n", + " for j in range(0, self.n_atoms + 2):\n", + " fileout_reorder.write(self.lines[(self.n_idx - 1 - i) * (self.n_atoms + 2) + j])\n", + " for i in range(0, n1):\n", + " for j in range(0, self.n_atoms + 2):\n", + " fileout_reorder.write(self.lines[i * (self.n_atoms + 2) + j])\n", + " if (bond_D1[0] > bond_D2[0]):\n", + " for i in range(0, n1):\n", + " for j in range(0, self.n_atoms + 2):\n", + " fileout_reorder.write(self.lines[(n1 - 1 - i) * (self.n_atoms + 2) + j])\n", + " for i in range(0, n2):\n", + " for j in range(0, self.n_atoms + 2):\n", + " fileout_reorder.write(self.lines[(i + n1) * (self.n_atoms + 2) + j])\n", + " fileout_reorder.close()\n", + "## classification function take reordered trajectories to prcess, generating distance/angle/dihedral time series that inform where the trajectories come from and end up.\n", + " def Classification(self):\n", + " if not hasattr(self, 'name'):\n", + " print('The xyz file ' + self.name + ' has not been successfully initiated.')\n", + " return\n", + " elif self.n_idx == 0:\n", + " print('The xyz file ' + self.name + ' has zero snapshots.')\n", + " return\n", + " fileout_traj = open('./TDD/' + self.name + '.txt', 'w')\n", + " for i in range(0, self.n_idx):\n", + " if int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) == 1: break\n", + " n1=i\n", + " bond_R = self.Get_distance(0)\n", + " bond_TS = self.Get_distance(n1)\n", + " bond_P = self.Get_distance(self.n_idx-1)\n", + "# now writing every snapshots to TDD\n", + " for i in range(0,self.n_idx):\n", + " runpoint = int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX])\n", + " bond = self.Get_distance(i)\n", + " if in1:\n", + " fileout_traj.write(str(runpoint-1) + ', ')\n", + " fileout_traj.write(', '.join([str(bond[j]) for j in range(len(bond))]))\n", + " fileout_traj.write('\\n')\n", + " fileout_traj.close()\n", + "#Now start classifying trajectories\n", + " if self.mode == 1:\n", + " if (bond_R[0] > bond_TS[0] > bond_P[0]):\n", + " if (bond_P[1] < bond_P[2]):\n", + " shutil.copyfile('./reorder/' + self.name ,'./TDD_r2pA/' + self.name )\n", + " print('go to r2pA')\n", + " return 'A'\n", + " else:\n", + " shutil.copyfile('./reorder/' + self.name , './TDD_r2pB/' + self.name )\n", + " os.system('cp ./ntraj/' + self.name +' ./TDD_r2pB/' + self.name)\n", + " print('go to r2pB')\n", + " return 'B'\n", + "\n", + " elif (bond_R[0] >= bond_TS[0]) and (bond_P[0] >= bond_TS[0]):\n", + " shutil.copyfile( './reorder/' + self.name , './TDD_r2r/' + self.name )\n", + " print('go to r2r')\n", + " return 're_R'\n", + " \n", + " elif (bond_R[0] <= bond_TS[0]) and (bond_P[0] <= bond_TS[0]):\n", + " shutil.copyfile( './reorder/' + self.name ,'./TDD_p2p/' + self.name )\n", + " print('go to p2p')\n", + " return 're_P'\n", + "\n", + " \n", + " elif self.mode == 2:\n", + " if (bond_R[0] > bond_TS[0] > bond_P[0]) or (bond_R[1] > bond_TS[1] > bond_P[1]):\n", + " if (bond_P[0] < bond_P[1]):\n", + " os.system('cp ./ntraj/' + self.name +' ./TDD_r2pA/' + self.name)\n", + " print('go to r2pA')\n", + " return 'A'\n", + " \n", + " else:\n", + " os.system('cp ./ntraj/' + self.name +' ./TDD_r2pB/' + self.name)\n", + " print('go to r2pB')\n", + " return 'B'\n", + "\n", + " elif (bond_R[0] >= bond_TS[0] and bond_P[0] >= bond_TS[0] and bond_R[1] >= bond_TS[1] and bond_P[1] >= bond_TS[1]):\n", + " shutil.copyfile( './reorder/' + self.name , './TDD_r2r/' + self.name )\n", + " print('go to r2r')\n", + " return 'R'\n", + " \n", + " elif (bond_R[0] <= bond_TS[0]) and (bond_P[0] <= bond_TS[0]) or (bond_R[1] <= bond_TS[1]) and (bond_P[1] <= bond_TS[1]):\n", + " shutil.copyfile( './reorder/' + self.name ,'./TDD_p2p/' + self.name )\n", + " print('go to p2p')\n", + " return 'P'\n", + " \n", + "def log_results(total, A, B, re_R, re_P):\n", + " out = open('./trajTS/traj_log', 'w+')\n", + " out.write('Results\\nTotal number of trajectories: '+str(total)+'\\nTotal forming product: '+str(A+B)+'\\nA: '+str(A)+' B: '+str(B)+' Reactant: '+str(re_R)+' \\nPercent product A: '+str(A*100/(A+B))+'%\\nPercent product B: '+str(B*100/(A+B))+'%\\n')\n", + " out.close()\n", + "# main func\n", + "def main():\n", + " # Remember to add a choice function regarding the removal of current folders\n", + " if os.path.exists('traj.conf'):\n", + " reset, mode, atom = read_conf_file()\n", + " if reset == 'y': mkdir()\n", + " else:\n", + " judge = input('Do you want to start analyzing from the very beginning? (y/n) Type y to remove all analysis folders and n to keep the current folder (e.g. reorder, etc.) for analysis: ')\n", + " if judge == 'y': mkdir()\n", + " mode = Get_mode()\n", + " atom = Get_atomindex(mode)\n", + " for filename in glob.glob('./ntraj/*.xyz'):\n", + " T = Trajectories(filename,atom,mode)\n", + " T.TS_finder()\n", + " T.Rearrangement()\n", + " total, A, B, re_R, re_P = 0, 0, 0, 0, 0 \n", + " for filename in glob.glob('./reorder/*.xyz'):\n", + " T = Trajectories(filename,atom,mode)\n", + " result = T.Classification()\n", + " total += 1\n", + " if result == 'A':\n", + " A += 1\n", + " elif result == 'B':\n", + " B += 1\n", + " elif result == 're_R':\n", + " re_R += 1\n", + " elif result == 're_P':\n", + " re_P += 1 \n", + "\n", + " print('Trajectory analysis complete!')\n", + " if (A+B == 0):\n", + " print('Neither product A nor B was formed')\n", + " else:\n", + " log_results(total, A, B, re_R, re_P)\n", + " print('Results\\nTotal number of trajectories: '+str(total)+'\\nTotal forming product: '+str(A+B)+'\\nA: '+str(A)+' B: '+str(B)+' Recrossing_R_R: '+str(re_R)+' Recrossing_P_P: '+str(re_P)+'\\nPercent product A: '+str(A*100/(A+B))+'%\\nPercent product B: '+str(B*100/(A+B))+'%\\n')\n", + "if __name__ == '__main__':\n", + " main() " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.8" + }, + "toc": { + "base_numbering": 1, + "nav_menu": {}, + "number_sections": true, + "sideBar": true, + "skip_h1_title": false, + "title_cell": "Table of Contents", + "title_sidebar": "Contents", + "toc_cell": false, + 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+import matplotlib.pyplot as plt +import matplotlib.patches as mpatches +from matplotlib.collections import LineCollection +from matplotlib.collections import PatchCollection +from matplotlib.colors import colorConverter +from matplotlib.ticker import FuncFormatter +from scipy import stats +from scipy.stats import norm + +# Modify as needed for trajectories. This should be whatever index comes after "runpoint" in the trajectory header +RUNPOINT_IDX = 3 + +def mkdir(): + if os.path.exists('./trajTS'): + shutil.rmtree('./trajTS') + if os.path.exists('./reorder'): + shutil.rmtree('./reorder') + if os.path.exists('./TDD'): + shutil.rmtree('./TDD') + if os.path.exists('./TDD_r2pA'): + shutil.rmtree('./TDD_r2pA') + if os.path.exists('./TDD_r2pB'): + shutil.rmtree('./TDD_r2pB') + if os.path.exists('./TDD_r2r'): + shutil.rmtree('./TDD_r2r') + if os.path.exists('./TDD_p2p'): + shutil.rmtree('./TDD_p2p') + os.mkdir('./trajTS') + os.mkdir('./reorder') + os.mkdir('./TDD') + os.mkdir('./TDD_r2pA') + os.mkdir('./TDD_r2pB') + os.mkdir('./TDD_r2r') + os.mkdir('./TDD_p2p') + +def read_conf_file(): + f = open('traj.conf') + lines = [a.strip() for a in f.readlines()] + f.close() + reset = lines[0] + if not lines[1].isdigit(): + print('Invalid mode in conf file, must be a number') + exit(1) + else: + mode = int(lines[1]) + if mode < 1 or mode > 2: + print('Invalid mode in conf file, too large or too small') + exit(1) + atoms = [] + for num in lines[2].split(): + if not num.isdigit(): + print('Invalid atom index') + exit(1) + else: + atoms.append(int(num)) + if (len(atoms) % 2) != 0: + raise TypeError('Odd number of atomic indices have been received–this is ODD!') + elif (mode == 1 and len(atoms) != 6) or (mode == 2 and len(atoms) != 4): + print('Invalid number of atoms. Exiting program') + exit(1) + print ('Run ...') + return reset, mode, atoms + +def Get_mode(): + print('Available modes:\nMode 1:\t1 bond always forms, then 1 of 2 other bonds forms to create 2 products\nMode 2:\t1 of 2 possible bonds form to create 2 products\n') + mode = input('Please choose analysis mode: ') + if not mode.isdigit() or int(mode) < 1 or int(mode) > 2: + print('Invalid mode selection. Exiting program') + exit(1) + return int(mode) + +def Get_atomindex(mode): + if mode == 1: + print('Enter indices for bond that always forms, then for the bonds corresponding to products A and B') + elif mode == 2: + print('Enter indices for bonds corresponding to product A, then product B') + atoms = [int(x) for x in + input('Input atomic indices corresponding to N bonds, using ' ' as delimiter. Make sure the forming bond goes first\n').split()] + for i in range(0,len(atoms)): + print('atom ', str(i+1), ' ', str(atoms[i])) + judge = input('Do you think the indices are reasonable?(y/n): ') + if judge != 'y'or 'Y': + print('Working') + exit(1) + if (len(atoms) % 2) != 0: + raise TypeError('Odd number of atomic indices have been received–this is ODD!') + elif (mode == 1 and len(atoms) != 6) or (mode == 2 and len(atoms) != 4): + print('Invalid number of atoms. Exiting program') + exit(1) + print ('Run ...') + return atoms + +class Trajectories: + def __init__(self, file, atoms, mode): + # trajectory format for ProgDyn output + self.name = os.path.basename(file) + print ('Working on '+self.name) + if '.xyz' not in file: + raise TypeError('A ProgDyn .xyz file must be provided') + if os.stat(file).st_size == 0: + print('The file '+self.name+' is empty.') + return + #Creating new folders for the following analysis + #Open new file handles and get parameters + self.atoms = atoms + self.mode = mode + self.lines = open(file).readlines() + self.n_lines = len(self.lines) + if self.n_lines == 0: + print('The file ' + self.name + ' is empty.') + return + self.n_atoms = int(self.lines[0].split()[0]) + self.n_idx = int((self.n_lines / (self.n_atoms + 2))) + + # This function is used to get distance from coordinates + def Get_distance(self,n): + if not hasattr(self, 'atoms'): + print('The xyz file ' + self.name + ' has not been successfully initiated.') + return + elif self.atoms == 0: + print('The xyz file ' + self.name + ' has zero atoms.') + return + X = np.zeros(len(self.atoms)) + Y = np.zeros(len(self.atoms)) + Z = np.zeros(len(self.atoms)) + Bonds = np.zeros(int(len(self.atoms)/2)) + for i in range(0, len(self.atoms)): + X[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[1]) + Y[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[2]) + Z[i] = float(self.lines[(self.n_atoms + 2) * n + self.atoms[i] + 1].split()[3]) + for j in range(0, len(Bonds)): + Bonds[j] = round(((X[j*2+1] - X[j*2]) ** 2 + (Y[j*2+1] - Y[j*2]) ** 2 + (Z[j*2+1] - Z[j*2]) ** 2) ** .5, 3) + return Bonds + + # TS finder is used to collect the sampled TS geometries from trajectories. The sampled TS is usually the starting point of each trajectory + def TS_finder(self): + if not hasattr(self, 'n_idx'): + print('The xyz file ' + self.name + ' has not been successfully initiated.') + return + elif self.n_idx == 0: + print('The xyz file ' + self.name + ' has zero snapshots.') + return + fileout_TS_xyz = open('./trajTS/trajTs.xyz', 'a') + fileout_TS = open('./trajTS/trajTs.txt', 'a') + for i in range(0, self.n_idx): + if len(self.lines[1].split()) < RUNPOINT_IDX + 1: + print('The xyz file ' + self.name + ' does not have the snapshot numeration on the 4th word of the title line.') + break + elif int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) == 1: + bond_TS= self.Get_distance(i) + fileout_TS.write(self.name + ', ') + fileout_TS.write(', '.join([str(bond_TS[j]) for j in range(len(bond_TS))])) + fileout_TS.write('\n') + fileout_TS.close() + for i in range(0, self.n_atoms + 2): + fileout_TS_xyz.write(self.lines[i]) + fileout_TS_xyz.close() + break + else: + print('The xyz file ' + self.name + ' does not have the TS geometry!') + + def Rearrangement(self): + if not hasattr(self, 'lines'): + print('The xyz file ' + self.name + ' has not been successfully initiated.') + return + elif len(self.lines) == 0: + print('The xyz file ' + self.name + ' has zero lines.') + return + fileout_reorder = open('./reorder/' + self.name, 'w') + if len(self.lines[1].split()) < RUNPOINT_IDX + 1: + print('The xyz file ' + self.name + ' does not have the snapshot numeration on the 4th word of the title line.') + return + elif int(self.lines[1].split()[RUNPOINT_IDX]) != 1: + print('I cannot find the first TS and reorder is not feasible; break!') + return + else: + for i in range(1, self.n_idx): + if self.lines[1].split()[RUNPOINT_IDX] == self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]: break + n1 = i + n2 = self.n_idx - i + if n1 == n2 == 1: + print('The file ' + self.name + ' only has two TS points.') + return + else: + bond_TS = self.Get_distance(0) + bond_D1 = self.Get_distance(n1 - 1) + bond_D2 = self.Get_distance(self.n_idx - 1) + print('Bond 1 changes from D1:', bond_D1[0], ' to TS:', bond_TS[0], ' then to D2:', + bond_D2[0]) + print('Assuming bond 1 forms from R to P') + if (bond_D2[0] > bond_D1[0]): + for i in range(0, n2): + for j in range(0, self.n_atoms + 2): + fileout_reorder.write(self.lines[(self.n_idx - 1 - i) * (self.n_atoms + 2) + j]) + for i in range(0, n1): + for j in range(0, self.n_atoms + 2): + fileout_reorder.write(self.lines[i * (self.n_atoms + 2) + j]) + if (bond_D1[0] > bond_D2[0]): + for i in range(0, n1): + for j in range(0, self.n_atoms + 2): + fileout_reorder.write(self.lines[(n1 - 1 - i) * (self.n_atoms + 2) + j]) + for i in range(0, n2): + for j in range(0, self.n_atoms + 2): + fileout_reorder.write(self.lines[(i + n1) * (self.n_atoms + 2) + j]) + fileout_reorder.close() +## classification function take reordered trajectories to prcess, generating distance/angle/dihedral time series that inform where the trajectories come from and end up. + def Classification(self): + if not hasattr(self, 'name'): + print('The xyz file ' + self.name + ' has not been successfully initiated.') + return + elif self.n_idx == 0: + print('The xyz file ' + self.name + ' has zero snapshots.') + return + fileout_traj = open('./TDD/' + self.name + '.txt', 'w') + for i in range(0, self.n_idx): + if int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) == 1: break + n1=i + bond_R = self.Get_distance(0) + bond_TS = self.Get_distance(n1) + bond_P = self.Get_distance(self.n_idx-1) +# now writing every snapshots to TDD + for i in range(0,self.n_idx): + runpoint = int(self.lines[1 + i * (self.n_atoms + 2)].split()[RUNPOINT_IDX]) + bond = self.Get_distance(i) + if in1: + fileout_traj.write(str(runpoint-1) + ', ') + fileout_traj.write(', '.join([str(bond[j]) for j in range(len(bond))])) + fileout_traj.write('\n') + fileout_traj.close() +#Now start classifying trajectories + if self.mode == 1: + if (bond_R[0] > bond_TS[0] > bond_P[0]): + if (bond_P[1] < bond_P[2]): + shutil.copyfile('./reorder/' + self.name ,'./TDD_r2pA/' + self.name ) + print('go to r2pA') + return 'A' + else: + shutil.copyfile('./reorder/' + self.name , './TDD_r2pB/' + self.name ) + os.system('cp ./ntraj/' + self.name +' ./TDD_r2pB/' + self.name) + print('go to r2pB') + return 'B' + + elif (bond_R[0] >= bond_TS[0]) and (bond_P[0] >= bond_TS[0]): + shutil.copyfile( './reorder/' + self.name , './TDD_r2r/' + self.name ) + print('go to r2r') + return 're_R' + + elif (bond_R[0] <= bond_TS[0]) and (bond_P[0] <= bond_TS[0]): + shutil.copyfile( './reorder/' + self.name ,'./TDD_p2p/' + self.name ) + print('go to p2p') + return 're_P' + + + elif self.mode == 2: + if (bond_R[0] > bond_TS[0] > bond_P[0]) or (bond_R[1] > bond_TS[1] > bond_P[1]): + if (bond_P[0] < bond_P[1]): + os.system('cp ./ntraj/' + self.name +' ./TDD_r2pA/' + self.name) + print('go to r2pA') + return 'A' + + else: + os.system('cp ./ntraj/' + self.name +' ./TDD_r2pB/' + self.name) + print('go to r2pB') + return 'B' + + elif (bond_R[0] >= bond_TS[0] and bond_P[0] >= bond_TS[0] and bond_R[1] >= bond_TS[1] and bond_P[1] >= bond_TS[1]): + shutil.copyfile( './reorder/' + self.name , './TDD_r2r/' + self.name ) + print('go to r2r') + return 'R' + + elif (bond_R[0] <= bond_TS[0]) and (bond_P[0] <= bond_TS[0]) or (bond_R[1] <= bond_TS[1]) and (bond_P[1] <= bond_TS[1]): + shutil.copyfile( './reorder/' + self.name ,'./TDD_p2p/' + self.name ) + print('go to p2p') + return 'P' + +def log_results(total, A, B, re_R, re_P): + out = open('./trajTS/traj_log', 'w+') + out.write('Results\nTotal number of trajectories: '+str(total)+'\nTotal forming product: '+str(A+B)+'\nA: '+str(A)+' B: '+str(B)+' Reactant: '+str(re_R)+' \nPercent product A: '+str(A*100/(A+B))+'%\nPercent product B: '+str(B*100/(A+B))+'%\n') + out.close() +# main func +def main(): + # Remember to add a choice function regarding the removal of current folders + if os.path.exists('traj.conf'): + reset, mode, atom = read_conf_file() + if reset == 'y': mkdir() + else: + judge = input('Do you want to start analyzing from the very beginning? (y/n) Type y to remove all analysis folders and n to keep the current folder (e.g. reorder, etc.) for analysis: ') + if judge == 'y': mkdir() + mode = Get_mode() + atom = Get_atomindex(mode) + for filename in glob.glob('./ntraj/*.xyz'): + T = Trajectories(filename,atom,mode) + T.TS_finder() + T.Rearrangement() + total, A, B, re_R, re_P = 0, 0, 0, 0, 0 + for filename in glob.glob('./reorder/*.xyz'): + T = Trajectories(filename,atom,mode) + result = T.Classification() + total += 1 + if result == 'A': + A += 1 + elif result == 'B': + B += 1 + elif result == 're_R': + re_R += 1 + elif result == 're_P': + re_P += 1 + + print('Trajectory analysis complete!') + if (A+B == 0): + print('Neither product A nor B was formed') + else: + log_results(total, A, B, re_R, re_P) + print('Results\nTotal number of trajectories: '+str(total)+'\nTotal forming product: '+str(A+B)+'\nA: '+str(A)+' B: '+str(B)+' Recrossing_R_R: '+str(re_R)+' Recrossing_P_P: '+str(re_P)+'\nPercent product A: '+str(A*100/(A+B))+'%\nPercent product B: '+str(B*100/(A+B))+'%\n') +if __name__ == '__main__': + main() + diff --git a/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj5.xyz b/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj5.xyz new file mode 100644 index 0000000..7a4328c --- /dev/null +++ b/scripts/TrajectoriesPreparation/Processing/ntraj/ntraj5.xyz @@ -0,0 +1,14400 @@ +22 +-388.171242 xinge runpoint 1 runisomer 121 +C 1.8200809 -0.8121844 0.5176380 +H 1.7101268 -1.1980769 1.5002391 +H 2.8029416 -1.2137066 0.1663171 +C 0.8013567 0.1136787 -1.4108522 +H 0.3466722 0.2768321 -2.3426085 +C 0.7884512 -1.0221916 -0.5607824 +H 0.5631345 -2.0042671 -1.0067926 +C 1.4792433 1.1684436 -0.6491719 +H 1.6499883 2.1561288 -0.9521033 +C 2.0015824 0.6674768 0.4685286 +H 2.4804824 1.2781628 1.3075264 +C -0.7487784 0.1471514 1.3607333 +C -0.7756150 -1.0061543 0.5617485 +C -2.0620401 0.6537728 -0.4575398 +H -0.2492282 0.3096407 2.3157560 +H -0.7532184 -2.0261084 0.9343582 +H -2.7236667 1.3171116 -1.0322643 +C -1.4267348 1.1579245 0.6539336 +H -1.6678480 2.1518174 1.0348693 +C -1.8697493 -0.7908100 -0.5083373 +H -1.5712667 -1.2423281 -1.4912766 +H -2.6808772 -1.4910546 -0.1467914 +22 +-388.143099899 xinge runpoint 2 runisomer 121 +C 1.81116 -0.80979 0.52081 +H 1.69405 -1.18503 1.51398 +H 2.84467 -1.22432 0.0691351 +C 0.801522 0.117236 -1.40715 +H 0.401156 0.266095 -2.32856 +C 0.802098 -1.02323 -0.554642 +H 0.510277 -1.9831 -1.01676 +C 1.46971 1.17877 -0.664304 +H 1.68774 2.06062 -0.906727 +C 2.00796 0.660473 0.476322 +H 2.46086 1.24176 1.24899 +C -0.754875 0.158639 1.34438 +C -0.768843 -1.0248 0.572137 +C -2.05338 0.663355 -0.458992 +H -0.266601 0.335404 2.31355 +H -0.754995 -1.97482 0.892446 +H -2.74354 1.28011 -1.04929 +C -1.43837 1.15315 0.671972 +H -1.64613 2.15651 1.02682 +C -1.86894 -0.790668 -0.519304 +H -1.61167 -1.22388 -1.41612 +H -2.67152 -1.50681 -0.123788 +22 +-388.108290325 xinge runpoint 3 runisomer 121 341.78 +C 1.8050138 -0.8076278 0.5226615 +H 1.6747684 -1.1791844 1.5328164 +H 2.8695785 -1.2313240 -0.0177740 +C 0.8031557 0.1214717 -1.4002859 +H 0.4432999 0.2552334 -2.3398389 +C 0.8145833 -1.0246618 -0.5495064 +H 0.4657724 -1.9601010 -1.0227937 +C 1.4592760 1.1825633 -0.6781950 +H 1.7358680 2.0376284 -0.8853449 +C 2.0135054 0.6536075 0.4841352 +H 2.4464908 1.2072715 1.1944673 +C -0.7601018 0.1693951 1.3292749 +C -0.7629700 -1.0402887 0.5806597 +C -2.0451691 0.6737905 -0.4603838 +H -0.2858906 0.3577369 2.3073328 +H -0.7507630 -1.9558270 0.8667734 +H -2.7598867 1.2388022 -1.0671189 +C -1.4513753 1.1490527 0.6893074 +H -1.6198165 2.1628128 1.0194001 +C -1.8684103 -0.7915290 -0.5276351 +H -1.6462203 -1.2129209 -1.3646956 +H -2.6625007 -1.5090735 -0.1042751 +22 +-388.061542382 xinge runpoint 4 runisomer 121 232.19 +C 1.8020851 -0.8060353 0.5233659 +H 1.6553188 -1.1800867 1.5508631 +H 2.8726148 -1.2328906 -0.0875701 +C 0.8061130 0.1263623 -1.3904863 +H 0.4730769 0.2434311 -2.3770693 +C 0.8253434 -1.0263161 -0.5456408 +H 0.4323842 -1.9366328 -1.0244099 +C 1.4479433 1.1784848 -0.6896126 +H 1.8013567 2.1005932 -0.8915838 +C 2.0166877 0.6458480 0.4893556 +H 2.4511585 1.1913223 1.1665267 +C -0.7639999 0.1786141 1.3161081 +C -0.7582678 -1.0499527 0.5863901 +C -2.0375681 0.6844399 -0.4618130 +H -0.3067861 0.3760064 2.2964438 +H -0.7398102 -1.9939278 0.8660382 +H -2.7722827 1.1962518 -1.0850702 +C -1.4659480 1.1460895 0.7051801 +H -1.5900790 2.1715298 1.0141617 +C -1.8687404 -0.7919981 -0.5303632 +H -1.6660093 -1.2247059 -1.3690992 +H -2.6542787 -1.4969687 -0.0885327 +22 +-388.068171017 xinge runpoint 5 runisomer 121 240.414 +C 1.8024235 -0.8052962 0.5232946 +H 1.6383576 -1.1865673 1.5622225 +H 2.8531190 -1.2288148 -0.1361882 +C 0.8097094 0.1317992 -1.3793652 +H 0.4955705 0.2287200 -2.4262328 +C 0.8339637 -1.0280218 -0.5431769 +H 0.4118601 -1.9148267 -1.0218607 +C 1.4375858 1.1711413 -0.6988437 +H 1.8681493 2.1961835 -0.9130055 +C 2.0166458 0.6367463 0.4906387 +H 2.4824305 1.2027847 1.1763158 +C -0.7662327 0.1856293 1.3053829 +C -0.7548400 -1.0547158 0.5895382 +C -2.0307041 0.6947240 -0.4633684 +H -0.3279773 0.3898874 2.2820804 +H -0.7226397 -2.0732692 0.8856243 +H -2.7807373 1.1555388 -1.1027883 +C -1.4822192 1.1447469 0.7189698 +H -1.5581080 2.1824646 1.0120801 +C -1.8696620 -0.7918901 -0.5274056 +H -1.6719246 -1.2588398 -1.4281945 +H -2.6483465 -1.4712962 -0.0762863 +22 +-388.084151873 xinge runpoint 6 runisomer 121 277.027 +C 1.8058807 -0.8056878 0.5227486 +H 1.6260202 -1.1973738 1.5627701 +H 2.8127024 -1.2196351 -0.1613839 +C 0.8131822 0.1374622 -1.3689108 +H 0.5158524 0.2099674 -2.4701836 +C 0.8401934 -1.0295555 -0.5420921 +H 0.4046858 -1.8975703 -1.0162285 +C 1.4300213 1.1644152 -0.7060139 +H 1.9202889 2.2818602 -0.9402365 +C 2.0139928 0.6275353 0.4889081 +H 2.5319737 1.2311402 1.2104986 +C -0.7666498 0.1900001 1.2973292 +C -0.7526269 -1.0573258 0.5908327 +C -2.0246987 0.7041846 -0.4651307 +H -0.3473707 0.3993786 2.2671529 +H -0.7010581 -2.1581019 0.9150040 +H -2.7854613 1.1193681 -1.1200889 +C -1.5001905 1.1454575 0.7302558 +H -1.5251885 2.1943176 1.0134954 +C -1.8702756 -0.7922765 -0.5214254 +H -1.6721384 -1.2990768 -1.5092309 +H -2.6471632 -1.4345151 -0.0668199 +22 +-388.071303998 xinge runpoint 7 runisomer 121 247.424 +C 1.8121563 -0.8074374 0.5218494 +H 1.6198050 -1.2115926 1.5509187 +H 2.7548281 -1.2064800 -0.1624064 +C 0.8159408 0.1428494 -1.3606942 +H 0.5367341 0.1874510 -2.4967529 +C 0.8439274 -1.0306274 -0.5422262 +H 0.4100954 -1.8882924 -1.0093083 +C 1.4262512 1.1602135 -0.7109620 +H 1.9505447 2.3391896 -0.9686807 +C 2.0099960 0.6200544 0.4859082 +H 2.5847352 1.2589948 1.2476927 +C -0.7653246 0.1915429 1.2918810 +C -0.7514872 -1.0597254 0.5908138 +C -2.0196564 0.7124749 -0.4671854 +H -0.3625272 0.4047340 2.2556210 +H -0.6773806 -2.2231443 0.9462432 +H -2.7866632 1.0898498 -1.1368274 +C -1.5196601 1.1484703 0.7388541 +H -1.4928302 2.2051127 1.0182376 +C -1.8698071 -0.7939266 -0.5148027 +H -1.6729535 -1.3317215 -1.5833971 +H -2.6539438 -1.3905313 -0.0591367 +22 +-388.044495912 xinge runpoint 8 runisomer 121 181.667 +C 1.8207388 -0.8106091 0.5205857 +H 1.6204489 -1.2288853 1.5278054 +H 2.6858179 -1.1914995 -0.1406746 +C 0.8176134 0.1474125 -1.3556656 +H 0.5590255 0.1623949 -2.5000033 +C 0.8451711 -1.0309164 -0.5433308 +H 0.4265380 -1.8902630 -1.0031929 +C 1.4267422 1.1593989 -0.7135138 +H 1.9566821 2.3615629 -0.9958122 +C 2.0056515 0.6156145 0.4829076 +H 2.6293669 1.2746101 1.2733134 +C -0.7625387 0.1903380 1.2887616 +C -0.7512670 -1.0627958 0.5897981 +C -2.0156502 0.7193443 -0.4696135 +H -0.3713334 0.4062579 2.2511520 +H -0.6537069 -2.2562596 0.9746544 +H -2.7844623 1.0684466 -1.1528438 +C -1.5401975 1.1537654 0.7448131 +H -1.4627935 2.2129165 1.0258108 +C -1.8677805 -0.7969638 -0.5088439 +H -1.6773524 -1.3502838 -1.6351327 +H -2.6719114 -1.3437429 -0.0521760 +22 +-388.028419712 xinge runpoint 9 runisomer 121 140.849 +C 1.8307115 -0.8149425 0.5190176 +H 1.6277886 -1.2496019 1.4971777 +H 2.6172948 -1.1789736 -0.1019059 +C 0.8180551 0.1507014 -1.3541572 +H 0.5821525 0.1364414 -2.4794386 +C 0.8439703 -1.0301805 -0.5451502 +H 0.4525159 -1.9053083 -0.9995406 +C 1.4316221 1.1622878 -0.7136393 +H 1.9385870 2.3470533 -1.0198210 +C 2.0015509 0.6148631 0.4806098 +H 2.6596161 1.2727615 1.2803244 +C -0.7587049 0.1867082 1.2876475 +C -0.7518252 -1.0668129 0.5880030 +C -2.0127137 0.7246323 -0.4724840 +H -0.3727397 0.4040160 2.2554682 +H -0.6317131 -2.2530866 0.9974757 +H -2.7789134 1.0560083 -1.1679997 +C -1.5611762 1.1610465 0.7483709 +H -1.4369789 2.2164898 1.0355635 +C -1.8640490 -0.8012326 -0.5041277 +H -1.6863755 -1.3526585 -1.6573742 +H -2.7025523 -1.2974187 -0.0454992 +22 +-388.032172767 xinge runpoint 10 runisomer 121 149.742 +C 1.8404856 -0.8196698 0.5175773 +H 1.6407149 -1.2747072 1.4649016 +H 2.5689579 -1.1768247 -0.0590628 +C 0.8173688 0.1524599 -1.3558410 +H 0.6044388 0.1112802 -2.4400043 +C 0.8403704 -1.0283873 -0.5474948 +H 0.4872694 -1.9324798 -0.9988500 +C 1.4407183 1.1687602 -0.7115121 +H 1.8974124 2.2963821 -1.0392144 +C 1.9980241 0.6179289 0.4793646 +H 2.6727927 1.2524812 1.2665284 +C -0.7542787 0.1811601 1.2883080 +C -0.7530297 -1.0717199 0.5856076 +C -2.0108252 0.7282577 -0.4758233 +H -0.3671358 0.3976531 2.2673727 +H -0.6126643 -2.2137796 1.0131048 +H -2.7700838 1.0528357 -1.1822428 +C -1.5818537 1.1697901 0.7498852 +H -1.4172046 2.2156767 1.0468371 +C -1.8588630 -0.8065768 -0.5007973 +H -1.7000492 -1.3388817 -1.6475293 +H -2.7438329 -1.2526462 -0.0400204 +22 +-388.052530204 xinge runpoint 11 runisomer 121 202.552 +C 1.8480536 -0.8236195 0.5169995 +H 1.6573701 -1.3053342 1.4376964 +H 2.5646414 -1.1954166 -0.0300492 +C 0.8159041 0.1526870 -1.3596414 +H 0.6231243 0.0882654 -2.3932080 +C 0.8344717 -1.0257900 -0.5502679 +H 0.5306776 -1.9676727 -1.0002746 +C 1.4534959 1.1781348 -0.7074836 +H 1.8361986 2.2143461 -1.0531902 +C 1.9952285 0.6245235 0.4792792 +H 2.6689613 1.2158375 1.2332090 +C -0.7497015 0.1742922 1.2906258 +C -0.7547689 -1.0771526 0.5827395 +C -2.0099025 0.7302066 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333.412 +C 1.9809517 -0.7773706 0.4107295 +H 1.8632025 -1.2252094 1.3847700 +H 3.1100306 -1.2641485 0.2320482 +C 0.9239262 0.0553274 -1.3980791 +H 0.2964717 0.2903537 -2.2988502 +C 1.0945858 -1.0703692 -0.7784757 +H 0.7444170 -2.0666022 -1.0479557 +C 1.3740558 1.1579438 -0.6240152 +H 0.9906894 2.0139340 -0.7617017 +C 1.9065530 0.7606482 0.5651203 +H 2.2604964 1.5198729 1.4448153 +C -0.7245992 0.0788850 1.3948926 +C -1.0507006 -1.0713195 0.7022400 +C -1.9475286 0.6879488 -0.5162412 +H -0.2456679 0.4479862 2.2869225 +H -0.7835335 -2.0447945 0.8788896 +H -2.6458851 1.3771996 -1.0202319 +C -1.4059884 1.1884967 0.6223865 +H -1.2137213 2.1976954 1.0157076 +C -2.0907260 -0.7789119 -0.4524224 +H -2.0072232 -1.3000443 -1.2782492 +H -3.0871277 -1.0847727 0.0403714 +22 +-388.081460233 xinge runpoint 55 runisomer 121 276.714 +C 1.9825345 -0.7802131 0.4114675 +H 1.8244666 -1.2152385 1.3976318 +H 3.1521341 -1.2439648 0.2224276 +C 0.9338728 0.0603453 -1.3952829 +H 0.2601793 0.2681217 -2.3280904 +C 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runisomer 167 453.718 +C 1.9274394 -0.7298472 0.4986541 +H 1.8584057 -1.0513768 1.5887479 +H 2.6556010 -1.3331032 -0.2141399 +C 0.1923956 0.3306685 -1.0682338 +H 0.4023214 0.0454130 -2.1931940 +C 0.5530151 -0.9665409 -0.1816528 +H 0.5286778 -1.7456838 -0.9548818 +C 1.3654901 1.2526166 -0.7135468 +H 1.6244077 2.1241699 -1.2265078 +C 2.2086114 0.6729359 0.2421977 +H 3.0862258 1.0173275 0.5309644 +C -1.0200766 -0.0029102 1.4200138 +C -0.7257258 -1.2017086 0.5321937 +C -1.3326901 0.6671304 -0.7607835 +H -0.8249901 -0.1620728 2.5711467 +H -1.0294090 -2.2321683 1.1532445 +H -1.8615861 1.2260186 -1.5458782 +C -1.3311468 1.1080830 0.7962298 +H -1.4408307 2.3173610 0.9036723 +C -1.8699185 -0.8269395 -0.6592851 +H -1.8058227 -1.2287651 -1.5673092 +H -2.8054905 -0.9753823 -0.3050085 +22 +-388.111783206 xinge runpoint 25 runisomer 167 378.361 +C 1.9194500 -0.7375898 0.4892129 +H 1.8200123 -1.0108959 1.6352789 +H 2.6084096 -1.3141714 -0.1939560 +C 0.1725834 0.3313763 -1.0679327 +H 0.3635803 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0.2447192 +C 0.5361610 0.2356379 -1.2197695 +H 0.2993061 0.1291615 -2.3180858 +C 0.7158817 -0.9339822 -0.3873693 +H 0.3980268 -1.9442637 -0.9280311 +C 1.4729815 1.3054096 -0.6370443 +H 1.3738107 2.3537146 -0.6604657 +C 2.2669846 0.7298768 0.2696173 +H 2.7124746 1.0297091 1.1565079 +C -0.9900975 -0.0034852 1.4054975 +C -0.9104821 -1.1692027 0.6579935 +C -1.6028363 0.6752872 -0.6453388 +H -0.5958054 -0.1257830 2.5673786 +H -1.0689392 -2.1624668 1.3021475 +H -2.0144353 1.0317153 -1.5614905 +C -1.3948664 1.1463410 0.6420639 +H -1.3555958 2.4143141 0.9262391 +C -1.9793877 -0.9215887 -0.5062136 +H -1.9191421 -1.4099476 -1.5339611 +H -3.0465696 -1.0775248 -0.1459741 +22 +-388.037783791 xinge runpoint 9 runisomer 167 182.364 +C 1.9401077 -0.7350877 0.3722888 +H 1.8655685 -1.1013414 1.5066699 +H 2.6372805 -1.4708260 0.2599262 +C 0.5423037 0.2398145 -1.2176362 +H 0.3306420 0.1077883 -2.3429964 +C 0.7166999 -0.9299546 -0.3917152 +H 0.4110062 -1.9261669 -0.9026941 +C 1.4666638 1.3070737 -0.6390369 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runisomer 167 295.348 +C 1.9114559 -0.7589857 0.3953374 +H 1.8243225 -0.9374830 1.4177731 +H 2.8520316 -1.5120580 0.1707145 +C 0.5608984 0.2614240 -1.2213773 +H 0.4628560 0.0775309 -2.2777448 +C 0.7015369 -0.9277702 -0.4202319 +H 0.5632413 -1.8345690 -0.8178602 +C 1.4392191 1.2968534 -0.6442407 +H 1.3531331 2.4198282 -0.6207625 +C 2.2296904 0.6711772 0.2534436 +H 2.6535037 1.2236090 1.2291684 +C -0.9605469 0.0454463 1.4339469 +C -0.8952343 -1.2056536 0.6297541 +C -1.6022443 0.6508449 -0.6156575 +H -0.7854884 0.0197826 2.3948396 +H -0.9487890 -2.0881194 1.2620957 +H -1.9333842 1.1248005 -1.5558036 +C -1.4142968 1.1777109 0.6352876 +H -1.3775756 2.1198868 0.9633275 +C -1.9505304 -0.9323552 -0.4956262 +H -1.9375002 -1.3902807 -1.4781684 +H -2.9630611 -0.9278328 -0.1001646 +22 +-388.077565026 xinge runpoint 14 runisomer 167 281.936 +C 1.9098301 -0.7684683 0.4034738 +H 1.7983561 -0.8952633 1.4181751 +H 2.8767620 -1.4944899 0.1319618 +C 0.5635250 0.2673030 -1.2242060 +H 0.4884487 0.0840010 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runpoint 80 runisomer 167 367.941 +C 1.9375019 -0.5645984 0.4651434 +H 1.9372695 -0.8821248 1.4068920 +H 2.7998033 -1.3354885 0.1301758 +C 0.1592921 0.2163901 -1.2002919 +H 0.2148867 0.1991507 -2.2512480 +C 0.5824904 -1.0521315 -0.2542856 +H 0.7707155 -1.8940137 -0.8602458 +C 1.1873831 1.2480984 -0.6026522 +H 1.3973690 2.2194310 -0.9565714 +C 2.1266759 0.8249549 0.2561835 +H 3.1684921 1.4248879 0.6306573 +C -1.0498557 -0.0389962 1.4700520 +C -0.8150078 -1.1871522 0.5930134 +C -1.2654731 0.5418725 -0.8130421 +H -0.7305132 0.0548946 2.6114728 +H -0.8794365 -2.1496642 0.9634185 +H -1.7124484 1.3352885 -1.4984100 +C -1.0687686 1.0726857 0.6793924 +H -0.8254417 1.9348551 1.0312065 +C -1.9106033 -0.8139454 -0.5844001 +H -1.8994713 -1.6730290 -1.3142820 +H -2.8472375 -0.5628751 -0.0060375 +22 +-388.099899500 xinge runpoint 81 runisomer 167 344.871 +C 1.9387383 -0.5547283 0.4735764 +H 1.9354235 -0.8613755 1.4367678 +H 2.7970137 -1.3381119 0.0795629 +C 0.1623851 0.2132517 -1.1845446 +H 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runisomer 109 332.759 +C 2.0206212 -0.9128853 0.3932984 +H 1.7626346 -1.6179958 1.2019522 +H 3.0027984 -1.1977134 0.4375999 +C 0.9793659 0.1255740 -1.5131670 +H 0.2798433 0.2477206 -2.1259234 +C 1.3431211 -1.1285768 -0.9055297 +H 1.1105515 -2.0677547 -1.1677801 +C 1.4054571 1.1273383 -0.6026147 +H 1.2711038 1.9993220 -1.1257558 +C 1.7946746 0.5831986 0.5628097 +H 1.9485008 1.1227926 1.5338045 +C -0.8451394 0.2570501 1.3817414 +C -1.0481522 -0.9728248 0.7838168 +C -2.2052316 0.6895431 -0.3891080 +H -0.1181805 0.3476323 2.1815888 +H -0.7347151 -2.0038244 0.9802571 +H -2.7737383 1.0829736 -1.2130274 +C -1.5117888 1.3005719 0.6658458 +H -1.7581936 2.3430253 0.8921506 +C -1.9057590 -0.7497913 -0.3586483 +H -1.4149804 -1.1165888 -1.4530800 +H -2.8988858 -1.3262345 -0.3606205 +22 +-388.096751826 xinge runpoint 43 runisomer 109 328.618 +C 2.0098935 -0.9038404 0.4027604 +H 1.7795267 -1.6169200 1.1766084 +H 3.0598297 -1.2292289 0.3894977 +C 0.9876009 0.1135358 -1.5174636 +H 0.2053951 0.3070821 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-0.5582966 +H 1.2429088 2.2950958 -0.9960236 +C 1.8050659 0.6402615 0.5837804 +H 2.3459207 1.3547321 1.3128910 +C -0.7041386 0.1971579 1.3185548 +C -0.8119524 -1.0042775 0.6068356 +C -2.1292108 0.7642022 -0.4278170 +H -0.1777830 0.1718203 2.2371143 +H -0.5967059 -2.0174566 1.0223378 +H -2.7753736 1.2590115 -1.1409101 +C -1.4406659 1.2134532 0.6451078 +H -1.5501846 2.2925760 0.8756906 +C -1.9439759 -0.8044866 -0.4219140 +H -1.9460108 -1.2992526 -1.5662554 +H -2.6413517 -1.4318540 0.1478102 +22 +-388.081101056 xinge runpoint 19 runisomer 109 289.051 +C 1.8711423 -0.8275461 0.4512896 +H 1.9299539 -1.3727710 1.3528708 +H 2.9534877 -1.0908797 0.2227834 +C 0.9365285 0.0920631 -1.4413290 +H 1.2031666 0.0332937 -2.5672429 +C 0.9550462 -1.1077556 -0.7056487 +H 0.8660629 -2.2409936 -1.1601158 +C 1.3712832 1.1595194 -0.5712825 +H 1.2499332 2.3050121 -1.0531349 +C 1.8136296 0.6393458 0.5847304 +H 2.3363718 1.3154553 1.2989507 +C -0.7051653 0.1898644 1.3125058 +C -0.8083919 -1.0085151 0.5995790 +C -2.1243030 0.7629425 -0.4168234 +H -0.1452216 0.1568104 2.2209409 +H -0.6427246 -2.0244363 0.9916448 +H -2.7584104 1.2488517 -1.1585787 +C -1.4425322 1.2156897 0.6312369 +H -1.5535015 2.2848458 0.9134675 +C -1.9368350 -0.8060581 -0.4182239 +H -1.9554120 -1.2892634 -1.5085676 +H -2.6551032 -1.3974007 0.1377427 +22 +-388.072692414 xinge runpoint 18 runisomer 109 267.432 +C 1.8674914 -0.8289371 0.4603906 +H 1.8915235 -1.3923247 1.3818892 +H 3.0053558 -1.1311218 0.1850548 +C 0.9317268 0.0920404 -1.4238089 +H 1.2519940 0.0610684 -2.6437959 +C 0.9477422 -1.0949632 -0.6972761 +H 0.8799685 -2.2224662 -1.1441439 +C 1.3611199 1.1661115 -0.5873142 +H 1.2638139 2.2856606 -1.0907061 +C 1.8230198 0.6402396 0.5865469 +H 2.3220952 1.2660657 1.2846883 +C -0.7060662 0.1812697 1.3060869 +C -0.8052158 -1.0126300 0.5914730 +C -2.1198778 0.7588611 -0.4066782 +H -0.1127285 0.1498697 2.2114306 +H -0.6879491 -2.0250477 0.9611366 +H -2.7393779 1.2404457 -1.1724287 +C -1.4445478 1.2197510 0.6183540 +H -1.5507654 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241.864 +C 1.8677150 -0.8342461 0.4791977 +H 1.7847025 -1.4334296 1.4478966 +H 3.0437975 -1.1870751 0.1053899 +C 0.9259535 0.0903097 -1.3993141 +H 1.2894314 0.1250284 -2.6980751 +C 0.9344951 -1.0766520 -0.6817699 +H 0.9111047 -2.1050543 -1.0896414 +C 1.3409059 1.1839269 -0.6240517 +H 1.3077821 2.1742980 -1.1081833 +C 1.8405834 0.6448709 0.5867600 +H 2.3111600 1.1816003 1.2975902 +C -0.7064650 0.1612782 1.2936451 +C -0.8008010 -1.0196193 0.5721760 +C -2.1142214 0.7423717 -0.3926622 +H -0.0616434 0.1606442 2.1964040 +H -0.7650047 -2.0265712 0.9125984 +H -2.6946026 1.2268175 -1.1829999 +C -1.4465069 1.2324912 0.5995560 +H -1.5302784 2.2273506 1.0263968 +C -1.9153563 -0.8069437 -0.4112217 +H -1.9450952 -1.2368624 -1.2834487 +H -2.7739105 -1.2763560 0.1109872 +22 +-388.068260838 xinge runpoint 15 runisomer 109 257.2 +C 1.8714070 -0.8386387 0.4892336 +H 1.7243620 -1.4446169 1.4679802 +H 3.0218756 -1.2008716 0.0729440 +C 0.9249581 0.0893713 -1.3936381 +H 1.2759739 0.1564157 -2.6703179 +C 0.9287045 -1.0704239 -0.6736038 +H 0.9253158 -2.0279472 -1.0606657 +C 1.3320310 1.1928348 -0.6420534 +H 1.3348652 2.1072911 -1.0978142 +C 1.8473175 0.6475603 0.5828974 +H 2.3255567 1.1626384 1.3397745 +C -0.7055613 0.1506739 1.2882473 +C -0.7997741 -1.0223436 0.5609895 +C -2.1132892 0.7303493 -0.3898695 +H -0.0485742 0.1770202 2.1846459 +H -0.7929846 -2.0347658 0.8986641 +H -2.6712221 1.2215542 -1.1802735 +C -1.4454812 1.2401356 0.5949092 +H -1.5148514 2.2067999 1.0590172 +C -1.9095636 -0.8030159 -0.4039630 +H -1.9292838 -1.2479822 -1.2733870 +H -2.8265377 -1.2298422 0.1034495 +22 +-388.082394113 xinge runpoint 14 runisomer 109 291.458 +C 1.8768722 -0.8441595 0.4995932 +H 1.6651454 -1.4456875 1.4734147 +H 2.9726992 -1.2054416 0.0500410 +C 0.9251280 0.0888212 -1.3926108 +H 1.2410748 0.1843012 -2.6075705 +C 0.9235229 -1.0641268 -0.6640417 +H 0.9369168 -1.9691599 -1.0430948 +C 1.3245798 1.1987801 -0.6574920 +H 1.3640781 2.0668690 -1.0907731 +C 1.8528499 0.6508718 0.5767125 +H 2.3480983 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0.8911333 +H -2.6340483 1.2164581 -1.1698084 +C -1.4385989 1.2541964 0.5954051 +H -1.4797330 2.1867027 1.1142347 +C -1.9038155 -0.7890046 -0.3812843 +H -1.8838731 -1.3219664 -1.3705723 +H -2.9141023 -1.1284263 0.0813981 +22 +-388.057380881 xinge runpoint 12 runisomer 109 228.044 +C 1.8899439 -0.8571347 0.5201577 +H 1.5643500 -1.4177958 1.4418405 +H 2.8151077 -1.1942655 0.0382658 +C 0.9281183 0.0896970 -1.4024985 +H 1.1140897 0.2216875 -2.4106435 +C 0.9145436 -1.0457936 -0.6382514 +H 0.9517992 -1.9828961 -1.0739515 +C 1.3146794 1.1959918 -0.6757526 +H 1.4324152 2.1356010 -1.1228274 +C 1.8627497 0.6614916 0.5621766 +H 2.3833790 1.1479102 1.4975930 +C -0.6984087 0.1223266 1.2760622 +C -0.8004608 -1.0313330 0.5248306 +C -2.1145067 0.6856281 -0.3961785 +H -0.0608059 0.2523737 2.1331725 +H -0.8251801 -2.0738671 0.8941176 +H -2.6247415 1.2173047 -1.1674475 +C -1.4330337 1.2591473 0.5998157 +H -1.4619744 2.1901094 1.1358119 +C -1.9048400 -0.7816893 -0.3709966 +H -1.8576913 -1.3566898 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2.6822601 -1.1930149 0.0444288 +C 0.9312087 0.0919001 -1.4109839 +H 0.9453909 0.2440591 -2.3306215 +C 0.9063018 -1.0284589 -0.6085499 +H 0.9534593 -2.0752921 -1.1464555 +C 1.3137176 1.1859598 -0.6803802 +H 1.5005495 2.2702664 -1.1594845 +C 1.8734659 0.6776683 0.5505103 +H 2.3752948 1.1299389 1.5185969 +C -0.6921128 0.1106227 1.2692101 +C -0.8018718 -1.0420601 0.5030752 +C -2.1138481 0.6579319 -0.4068413 +H -0.0852536 0.3079032 2.1165475 +H -0.8042859 -2.0769887 0.9041924 +H -2.6279276 1.2217850 -1.1727588 +C -1.4191754 1.2625271 0.6145270 +H -1.4292800 2.2143786 1.1592756 +C -1.9150813 -0.7708999 -0.3601683 +H -1.8106549 -1.3826997 -1.4631981 +H -2.9508772 -0.9908848 0.0250310 +22 +-388.063974756 xinge runpoint 9 runisomer 109 243.092 +C 1.8937621 -0.8674438 0.5489819 +H 1.4762133 -1.3500455 1.3695781 +H 2.6767896 -1.2166022 0.0312238 +C 0.9323238 0.0924418 -1.4077295 +H 0.8484353 0.2590389 -2.4143260 +C 0.9020071 -1.0242280 -0.5950089 +H 0.9480588 -2.1014721 -1.1721502 +C 1.3175991 1.1831983 -0.6793809 +H 1.5253153 2.3087875 -1.1584225 +C 1.8793375 0.6870104 0.5466386 +H 2.3535837 1.1188638 1.4939161 +C -0.6891834 0.1077482 1.2655743 +C -0.8022198 -1.0490426 0.4940300 +C -2.1120719 0.6480022 -0.4127459 +H -0.0942219 0.3326484 2.1218035 +H -0.7833431 -2.0679053 0.9090434 +H -2.6381017 1.2214584 -1.1775057 +C -1.4115610 1.2605274 0.6238331 +H -1.4151082 2.2281318 1.1576545 +C -1.9235388 -0.7683129 -0.3607900 +H -1.7940856 -1.3701872 -1.4441928 +H -2.9421778 -0.9623367 0.0051253 +22 +-388.067502108 xinge runpoint 8 runisomer 109 253.434 +C 1.8873228 -0.8645544 0.5570226 +H 1.4578772 -1.3404777 1.3722899 +H 2.7099443 -1.2560599 0.0093951 +C 0.9331912 0.0932092 -1.4040232 +H 0.7416481 0.2689425 -2.5235894 +C 0.8973634 -1.0237482 -0.5831713 +H 0.9384467 -2.1039514 -1.1837718 +C 1.3246344 1.1830083 -0.6767148 +H 1.5409732 2.3178423 -1.1417508 +C 1.8853273 0.6964455 0.5438338 +H 2.3239884 1.1108605 1.4518334 +C -0.6864108 0.1070135 1.2619546 +C -0.8021776 -1.0565881 0.4864786 +C -2.1091416 0.6419191 -0.4186850 +H -0.1009378 0.3528919 2.1346239 +H -0.7570614 -2.0547619 0.9136054 +H -2.6515372 1.2168414 -1.1807625 +C -1.4039217 1.2559601 0.6337584 +H -1.4026064 2.2388801 1.1459199 +C -1.9332287 -0.7679035 -0.3656361 +H -1.7843318 -1.3416003 -1.4012445 +H -2.9324255 -0.9479194 -0.0107709 +22 +-388.066241013 xinge runpoint 7 runisomer 109 250.443 +C 1.8792694 -0.8589482 0.5624849 +H 1.4433077 -1.3410401 1.3951297 +H 2.7597143 -1.3014106 -0.0071685 +C 0.9331768 0.0946105 -1.4031173 +H 0.6329305 0.2690863 -2.6155973 +C 0.8922393 -1.0269967 -0.5733771 +H 0.9248472 -2.0817242 -1.1793985 +C 1.3347634 1.1855265 -0.6727504 +H 1.5467799 2.2966542 -1.1102437 +C 1.8909712 0.7052022 0.5412866 +H 2.2929509 1.1120074 1.4043387 +C -0.6836549 0.1084325 1.2586872 +C -0.8017091 -1.0640716 0.4804731 +C -2.1049884 0.6402041 -0.4244233 +H -0.1071109 0.3665232 2.1512501 +H -0.7268106 -2.0417015 0.9186920 +H -2.6665665 1.2071152 -1.1809703 +C -1.3965581 1.2488355 0.6437702 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runisomer 109 253.059 +C 1.8629285 -0.8437175 0.5652300 +H 1.4389763 -1.3551263 1.4727817 +H 2.8432670 -1.3756435 0.0112359 +C 0.9286394 0.0994387 -1.4124887 +H 0.4381951 0.2403200 -2.6883458 +C 0.8801553 -1.0423989 -0.5605025 +H 0.8874694 -1.9798204 -1.1261877 +C 1.3630040 1.1965626 -0.6622984 +H 1.5317139 2.1864200 -1.0152245 +C 1.8988343 0.7170769 0.5322761 +H 2.2588166 1.1719554 1.3584578 +C -0.6775854 0.1171230 1.2545220 +C -0.7994718 -1.0764135 0.4729066 +C -2.0928740 0.6497733 -0.4342360 +H -0.1244205 0.3677153 2.1807832 +H -0.6598726 -2.0307156 0.9342611 +H -2.6977448 1.1756593 -1.1711509 +C -1.3837364 1.2273336 0.6619312 +H -1.3735602 2.2439091 1.0587050 +C -1.9628795 -0.7767079 -0.3971062 +H -1.7943074 -1.2202299 -1.2438226 +H -2.9509918 -1.0025749 -0.0121298 +22 +-388.080622853 xinge runpoint 4 runisomer 109 290.648 +C 1.8555431 -0.8358023 0.5637600 +H 1.4557804 -1.3575769 1.5089273 +H 2.8609622 -1.3947437 0.0510900 +C 0.9236757 0.1026812 -1.4220429 +H 0.3619034 0.2146570 -2.6623344 +C 0.8730474 -1.0518647 -0.5568998 +H 0.8649417 -1.9243150 -1.0885610 +C 1.3798488 1.2019159 -0.6561003 +H 1.5165843 2.1318534 -0.9657691 +C 1.9008261 0.7193958 0.5254204 +H 2.2609137 1.2341056 1.3704842 +C -0.6740800 0.1236703 1.2540138 +C -0.7976774 -1.0805586 0.4712150 +C -2.0849268 0.6599906 -0.4377868 +H -0.1367782 0.3543535 2.1893439 +H -0.6262446 -2.0347896 0.9448224 +H -2.7137049 1.1583601 -1.1628325 +C -1.3787468 1.2134391 0.6691026 +H -1.3654598 2.2395010 1.0191332 +C -1.9731077 -0.7798070 -0.4059581 +H -1.7999686 -1.2098612 -1.2608718 +H -2.9693707 -1.0491498 0.0005823 +22 +-388.108532913 xinge runpoint 3 runisomer 109 359.207 +C 1.8490005 -0.8284579 0.5613472 +H 1.4861494 -1.3516649 1.5342580 +H 2.8587512 -1.3986633 0.1096146 +C 0.9167922 0.1062779 -1.4339564 +H 0.3042647 0.1842320 -2.5957067 +C 0.8652098 -1.0594162 -0.5539727 +H 0.8403994 -1.8960823 -1.0601841 +C 1.3973527 1.2035216 -0.6491093 +H 1.5024666 2.1186666 -0.9294382 +C 1.9023076 0.7200053 0.5188090 +H 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0.5559265 +H 1.5769146 -1.3097000 1.5445260 +H 2.8003316 -1.3607867 0.2661085 +C 0.8974716 0.1135095 -1.4612818 +H 0.2497987 0.1197441 -2.3621451 +C 0.8476226 -1.0625582 -0.5475906 +H 0.7848535 -1.9763518 -1.0625564 +C 1.4321252 1.1933083 -0.6354669 +H 1.4784205 2.2416750 -0.9024020 +C 1.9063613 0.7192222 0.5122502 +H 2.2790486 1.4304754 1.3930672 +C -0.6615245 0.1446359 1.2583263 +C -0.7889671 -1.0854387 0.4737279 +C -2.0552172 0.7014696 -0.4418878 +H -0.1758287 0.2721141 2.2008609 +H -0.5481843 -2.0520485 0.9700868 +H -2.7650329 1.1316905 -1.1360328 +C -1.3714075 1.1658603 0.6791438 +H -1.3392956 2.2275667 0.9022795 +C -2.0067565 -0.7897795 -0.4215938 +H -1.8237875 -1.2680681 -1.5074457 +H -2.9799940 -1.2213688 0.0325596 +22 +-388.124284681 xinge runpoint 2 runisomer 109 +C 1.83572 -0.811546 0.553777 +H 1.6274 -1.27559 1.53413 +H 2.7576 -1.32497 0.350773 +C 0.886275 0.116521 -1.47336 +H 0.240883 0.0921632 -2.22751 +C 0.837857 -1.0603 -0.545513 +H 0.756205 -2.05236 -1.07541 +C 1.4487 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-1.1306551 1.5610922 +H 2.8169585 -1.2377956 0.5597936 +C 0.8691870 0.1218570 -1.4620477 +H -0.1089683 0.0519630 -2.1323992 +C 0.7940428 -1.0577409 -0.5550810 +H 0.6782002 -2.1782324 -1.0172235 +C 1.5004198 1.1795225 -0.6521959 +H 1.4101414 2.3601760 -0.8306276 +C 1.9305685 0.7185074 0.5467662 +H 2.2440085 1.4535247 1.1662349 +C -0.6340323 0.1460098 1.2778283 +C -0.7640625 -1.0730499 0.4890511 +C -2.0133945 0.7527705 -0.4454634 +H -0.1816339 0.1114188 2.2769362 +H -0.5571365 -2.0113406 0.9571951 +H -2.7848666 1.2284294 -1.0500707 +C -1.3814511 1.1174192 0.6621089 +H -1.2790230 2.1881099 0.8056225 +C -2.0481027 -0.8347394 -0.4735393 +H -1.9845405 -1.2236431 -1.5403928 +H -2.8120057 -1.4279064 -0.0129268 +22 +-388.065853229 xinge runpoint 7 runisomer 109 248.722 +C 1.8132715 -0.7730910 0.5507415 +H 1.7022888 -1.1028865 1.5980500 +H 2.8804368 -1.2310110 0.5678814 +C 0.8656003 0.1209762 -1.4510296 +H -0.2000307 0.0681180 -2.1516715 +C 0.7831073 -1.0605552 -0.5605806 +H 0.6716171 -2.1413535 -0.9733975 +C 1.5088354 1.1829764 -0.6642560 +H 1.4024999 2.2924524 -0.8101010 +C 1.9347249 0.7163301 0.5542946 +H 2.2551766 1.4507953 1.1487245 +C -0.6275500 0.1390102 1.2839166 +C -0.7585930 -1.0668705 0.4903918 +C -2.0105715 0.7547520 -0.4488788 +H -0.1816358 0.0896994 2.2881396 +H -0.5748116 -2.0106389 0.9569864 +H -2.7696985 1.2677593 -1.0253891 +C -1.3840365 1.1166464 0.6571262 +H -1.2662620 2.1787850 0.8088264 +C -2.0500065 -0.8447305 -0.4879107 +H -2.0197901 -1.1932912 -1.4800843 +H -2.7902026 -1.4537574 -0.0206625 +22 +-388.059792903 xinge runpoint 8 runisomer 109 232.662 +C 1.8118126 -0.7642243 0.5530684 +H 1.6704878 -1.0776747 1.6328582 +H 2.9330566 -1.2201347 0.5604995 +C 0.8592738 0.1192427 -1.4397517 +H -0.2556161 0.0954896 -2.1590519 +C 0.7727416 -1.0640407 -0.5662057 +H 0.6696509 -2.0852804 -0.9249182 +C 1.5155126 1.1865867 -0.6773713 +H 1.3975586 2.2130465 -0.7940482 +C 1.9372080 0.7123974 0.5586214 +H 2.2834052 1.4665902 1.1632487 +C -0.6211773 0.1302202 1.2905909 +C 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-1.3861870 1.1219223 0.6494666 +H -1.2436872 2.1721887 0.8376212 +C -2.0464817 -0.8586035 -0.5092850 +H -2.0686449 -1.1638674 -1.4333533 +H -2.7872573 -1.4942292 -0.0142234 +22 +-388.032595697 xinge runpoint 10 runisomer 109 165.5 +C 1.8173443 -0.7502109 0.5646648 +H 1.5846853 -1.0339028 1.6643415 +H 2.9731007 -1.1808106 0.5104234 +C 0.8378096 0.1142570 -1.4181112 +H -0.2502950 0.1764544 -2.1309164 +C 0.7552646 -1.0662075 -0.5738988 +H 0.6708139 -1.9976841 -0.8491239 +C 1.5248843 1.1837400 -0.7028557 +H 1.3843206 2.1389514 -0.7946990 +C 1.9383580 0.7046203 0.5590283 +H 2.3683167 1.5062555 1.2460298 +C -0.6103420 0.1097197 1.3041602 +C -0.7434037 -1.0446936 0.4863586 +C -2.0151873 0.7416583 -0.4642888 +H -0.1940947 0.0582824 2.2936110 +H -0.6420887 -2.0365081 0.9676990 +H -2.7056029 1.4119630 -0.9670030 +C -1.3851374 1.1268427 0.6473169 +H -1.2351591 2.1758592 0.8611829 +C -2.0417991 -0.8614279 -0.5126474 +H -2.0803477 -1.1780210 -1.4851156 +H -2.7999091 -1.5031104 -0.0032102 +22 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runpoint 39 runisomer 109 242.106 +C 1.8709212 -0.8049571 0.5392294 +H 1.6903592 -1.1517624 1.5543394 +H 2.6265960 -1.0716421 -0.1006009 +C 0.5986033 0.1441673 -1.3183321 +H 0.5593962 -0.1742779 -2.4309178 +C 0.5750712 -0.9783523 -0.3638077 +H 0.6745040 -2.0578506 -0.9263127 +C 1.4811930 1.1881706 -0.7525225 +H 1.9734720 2.1655318 -1.1179624 +C 1.9426131 0.7237648 0.4559418 +H 2.5767803 1.3136699 1.0517949 +C -0.7445623 0.0541683 1.3401844 +C -0.6679789 -1.1431230 0.4837363 +C -1.8606761 0.7079656 -0.5533110 +H -0.2731896 0.1262057 2.3227641 +H -0.8076547 -2.0795079 0.9660668 +H -2.5274837 1.3935822 -1.0438066 +C -1.4401234 1.1974482 0.7371442 +H -1.3466683 2.2107567 1.0997889 +C -1.8165707 -0.8148486 -0.5307111 +H -1.7546350 -0.9533195 -1.6803050 +H -2.6567543 -1.3772115 -0.1421276 +22 +-388.081048841 xinge runpoint 40 runisomer 109 287.995 +C 1.8758222 -0.7938667 0.5409756 +H 1.6674607 -1.1866308 1.5546621 +H 2.6500409 -1.0940069 -0.1387900 +C 0.5991618 0.1405178 -1.3115398 +H 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218.493 +C 1.8965064 -0.8110922 0.5200861 +H 1.4123030 -1.1903491 1.3916311 +H 2.8954565 -1.3562972 0.3886414 +C 0.8083388 0.1289964 -1.4070858 +H 0.1039402 0.3091669 -2.2091401 +C 0.7317963 -1.0543237 -0.6021514 +H 0.8502866 -2.0702438 -0.9661453 +C 1.4873248 1.1757130 -0.7139766 +H 1.2344145 2.1467395 -0.9461477 +C 1.9886185 0.7035417 0.5652172 +H 2.5503454 1.3684852 1.3942247 +C -0.7166619 0.1049904 1.4378458 +C -0.8102603 -0.9713635 0.5195335 +C -2.1180980 0.6590101 -0.4200811 +H -0.1376484 0.0395797 2.3537534 +H -0.6145450 -1.9267484 1.0185495 +H -2.6675843 1.2422626 -1.1903826 +C -1.3545515 1.1828396 0.5744443 +H -1.4912751 2.2314738 0.8905079 +C -1.8858911 -0.8488651 -0.4972445 +H -1.5554220 -1.1210474 -1.5174518 +H -2.9033397 -1.2680027 -0.3291238 +22 +-388.028460119 xinge runpoint 11 runisomer 121 144.325 +C 1.8876274 -0.8090025 0.5157306 +H 1.4464887 -1.2135568 1.4143960 +H 2.9565103 -1.3819132 0.4231394 +C 0.8046345 0.1258694 -1.4148793 +H 0.1315446 0.2929278 -2.1836589 +C 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2.8809706 -1.3110754 0.4830862 +C 0.8037547 0.1100922 -1.4183774 +H 0.1376300 0.2904917 -2.3441593 +C 0.7269240 -1.0283884 -0.5930126 +H 0.8308214 -2.0658985 -0.9410617 +C 1.5087147 1.1459086 -0.6287650 +H 1.4306412 2.3971525 -1.0866404 +C 1.9915667 0.7060294 0.4922135 +H 2.4544364 1.2663568 1.3067322 +C -0.7218760 0.1011873 1.4316643 +C -0.8078267 -0.9490491 0.5187183 +C -2.1034782 0.6326358 -0.4459158 +H -0.1596998 0.1613263 2.3504903 +H -0.7073472 -2.0294247 1.0548745 +H -2.6274188 1.3827810 -1.0085648 +C -1.3837431 1.1806155 0.5792382 +H -1.6780995 2.1284970 1.0272991 +C -1.8645832 -0.8183625 -0.4802499 +H -1.4956550 -1.2013861 -1.5814131 +H -2.7867608 -1.3405934 -0.2705737 +22 +-388.043543031 xinge runpoint 5 runisomer 121 181.774 +C 1.8523285 -0.8125089 0.5030960 +H 1.6875678 -1.2786896 1.5147605 +H 2.8099124 -1.2665120 0.4565500 +C 0.8042707 0.1086541 -1.4161019 +H 0.1524569 0.2946681 -2.3782655 +C 0.7361417 -1.0252694 -0.5875454 +H 0.7878780 -2.0601733 -0.9519342 +C 1.5069174 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-1.04929 +C -1.43837 1.15315 0.671972 +H -1.64613 2.15651 1.02682 +C -1.86894 -0.790668 -0.519304 +H -1.61167 -1.22388 -1.41612 +H -2.67152 -1.50681 -0.123788 +22 +-388.108290325 xinge runpoint 3 runisomer 121 341.78 +C 1.8050138 -0.8076278 0.5226615 +H 1.6747684 -1.1791844 1.5328164 +H 2.8695785 -1.2313240 -0.0177740 +C 0.8031557 0.1214717 -1.4002859 +H 0.4432999 0.2552334 -2.3398389 +C 0.8145833 -1.0246618 -0.5495064 +H 0.4657724 -1.9601010 -1.0227937 +C 1.4592760 1.1825633 -0.6781950 +H 1.7358680 2.0376284 -0.8853449 +C 2.0135054 0.6536075 0.4841352 +H 2.4464908 1.2072715 1.1944673 +C -0.7601018 0.1693951 1.3292749 +C -0.7629700 -1.0402887 0.5806597 +C -2.0451691 0.6737905 -0.4603838 +H -0.2858906 0.3577369 2.3073328 +H -0.7507630 -1.9558270 0.8667734 +H -2.7598867 1.2388022 -1.0671189 +C -1.4513753 1.1490527 0.6893074 +H -1.6198165 2.1628128 1.0194001 +C -1.8684103 -0.7915290 -0.5276351 +H -1.6462203 -1.2129209 -1.3646956 +H -2.6625007 -1.5090735 -0.1042751 +22 +-388.061542382 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0.4955705 0.2287200 -2.4262328 +C 0.8339637 -1.0280218 -0.5431769 +H 0.4118601 -1.9148267 -1.0218607 +C 1.4375858 1.1711413 -0.6988437 +H 1.8681493 2.1961835 -0.9130055 +C 2.0166458 0.6367463 0.4906387 +H 2.4824305 1.2027847 1.1763158 +C -0.7662327 0.1856293 1.3053829 +C -0.7548400 -1.0547158 0.5895382 +C -2.0307041 0.6947240 -0.4633684 +H -0.3279773 0.3898874 2.2820804 +H -0.7226397 -2.0732692 0.8856243 +H -2.7807373 1.1555388 -1.1027883 +C -1.4822192 1.1447469 0.7189698 +H -1.5581080 2.1824646 1.0120801 +C -1.8696620 -0.7918901 -0.5274056 +H -1.6719246 -1.2588398 -1.4281945 +H -2.6483465 -1.4712962 -0.0762863 +22 +-388.084151873 xinge runpoint 6 runisomer 121 277.027 +C 1.8058807 -0.8056878 0.5227486 +H 1.6260202 -1.1973738 1.5627701 +H 2.8127024 -1.2196351 -0.1613839 +C 0.8131822 0.1374622 -1.3689108 +H 0.5158524 0.2099674 -2.4701836 +C 0.8401934 -1.0295555 -0.5420921 +H 0.4046858 -1.8975703 -1.0162285 +C 1.4300213 1.1644152 -0.7060139 +H 1.9202889 2.2818602 -0.9402365 +C 2.0139928 0.6275353 0.4889081 +H 2.5319737 1.2311402 1.2104986 +C -0.7666498 0.1900001 1.2973292 +C -0.7526269 -1.0573258 0.5908327 +C -2.0246987 0.7041846 -0.4651307 +H -0.3473707 0.3993786 2.2671529 +H -0.7010581 -2.1581019 0.9150040 +H -2.7854613 1.1193681 -1.1200889 +C -1.5001905 1.1454575 0.7302558 +H -1.5251885 2.1943176 1.0134954 +C -1.8702756 -0.7922765 -0.5214254 +H -1.6721384 -1.2990768 -1.5092309 +H -2.6471632 -1.4345151 -0.0668199 +22 +-388.071303998 xinge runpoint 7 runisomer 121 247.424 +C 1.8121563 -0.8074374 0.5218494 +H 1.6198050 -1.2115926 1.5509187 +H 2.7548281 -1.2064800 -0.1624064 +C 0.8159408 0.1428494 -1.3606942 +H 0.5367341 0.1874510 -2.4967529 +C 0.8439274 -1.0306274 -0.5422262 +H 0.4100954 -1.8882924 -1.0093083 +C 1.4262512 1.1602135 -0.7109620 +H 1.9505447 2.3391896 -0.9686807 +C 2.0099960 0.6200544 0.4859082 +H 2.5847352 1.2589948 1.2476927 +C -0.7653246 0.1915429 1.2918810 +C -0.7514872 -1.0597254 0.5908138 +C -2.0196564 0.7124749 -0.4671854 +H -0.3625272 0.4047340 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-1.4913111 0.4526232 +C 0.3853180 0.2289740 -1.1889895 +H 0.5105806 0.2211950 -2.3407644 +C 0.5660303 -1.0651967 -0.3855081 +H 0.4401627 -1.9575770 -1.1328850 +C 1.2819672 1.2553664 -0.7211283 +H 1.0828576 2.3622539 -0.8522364 +C 2.2284133 0.6875805 0.0825620 +H 3.0073219 1.3145031 0.4967175 +C -1.0810057 -0.0730439 1.5906448 +C -0.8655207 -1.1548445 0.5558010 +C -1.2127888 0.7550441 -0.6441575 +H -1.0985281 0.1082700 2.7709686 +H -1.3367732 -2.2550097 0.8688892 +H -1.8407941 1.3282065 -1.3416695 +C -1.2739644 0.9991026 0.7642056 +H -1.6073618 2.2020425 0.9580454 +C -1.7503948 -0.7477684 -0.5980578 +H -1.5109624 -1.2528375 -1.4867807 +H -2.7941572 -0.7939519 -0.4790747 +22 +-388.056842111 xinge runpoint 47 runisomer 167 236.931 +C 1.8252331 -0.6904858 0.5817910 +H 1.3163169 -0.5621017 1.6440269 +H 2.5841945 -1.5616346 0.4381364 +C 0.3929575 0.2287872 -1.1714466 +H 0.5040810 0.2196614 -2.3504669 +C 0.5585722 -1.0565065 -0.3817685 +H 0.4357245 -1.9231810 -1.0966534 +C 1.2712962 1.2590304 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runisomer 167 343.031 +C 1.7986634 -0.7249768 0.5657082 +H 1.6314162 -0.7099460 1.5864276 +H 2.5310921 -1.6435866 0.4615721 +C 0.3888672 0.2403823 -1.1225158 +H 0.3857835 0.1594219 -2.2104158 +C 0.5289821 -1.0129677 -0.3439383 +H 0.5195892 -1.8575606 -0.9342857 +C 1.2604442 1.2617595 -0.7443563 +H 1.1815380 2.3130361 -0.7551423 +C 2.1899647 0.6872965 0.0492500 +H 2.9408399 1.3070410 0.6382957 +C -1.0535723 -0.0216772 1.5201736 +C -0.8549024 -1.1580049 0.5430359 +C -1.2119431 0.7594120 -0.6400691 +H -1.1500177 0.0508732 2.5443979 +H -1.0814400 -2.1451705 0.8190646 +H -1.6772803 1.3165529 -1.4452521 +C -1.2808412 1.0176499 0.7747473 +H -1.6430750 1.8906814 1.1753568 +C -1.7010065 -0.7975076 -0.5887799 +H -1.5590388 -1.4594838 -1.5381467 +H -2.8506814 -0.5985350 -0.5001862 +22 +-388.094401370 xinge runpoint 42 runisomer 167 333.324 +C 1.7948573 -0.7381221 0.5545370 +H 1.7038616 -0.7453092 1.6038151 +H 2.4933090 -1.6104615 0.4735178 +C 0.3777205 0.2460304 -1.1151458 +H 0.3385586 0.1326245 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-0.7589857 0.3953374 +H 1.8243225 -0.9374830 1.4177731 +H 2.8520316 -1.5120580 0.1707145 +C 0.5608984 0.2614240 -1.2213773 +H 0.4628560 0.0775309 -2.2777448 +C 0.7015369 -0.9277702 -0.4202319 +H 0.5632413 -1.8345690 -0.8178602 +C 1.4392191 1.2968534 -0.6442407 +H 1.3531331 2.4198282 -0.6207625 +C 2.2296904 0.6711772 0.2534436 +H 2.6535037 1.2236090 1.2291684 +C -0.9605469 0.0454463 1.4339469 +C -0.8952343 -1.2056536 0.6297541 +C -1.6022443 0.6508449 -0.6156575 +H -0.7854884 0.0197826 2.3948396 +H -0.9487890 -2.0881194 1.2620957 +H -1.9333842 1.1248005 -1.5558036 +C -1.4142968 1.1777109 0.6352876 +H -1.3775756 2.1198868 0.9633275 +C -1.9505304 -0.9323552 -0.4956262 +H -1.9375002 -1.3902807 -1.4781684 +H -2.9630611 -0.9278328 -0.1001646 +22 +-388.077565026 xinge runpoint 14 runisomer 167 281.936 +C 1.9098301 -0.7684683 0.4034738 +H 1.7983561 -0.8952633 1.4181751 +H 2.8767620 -1.4944899 0.1319618 +C 0.5635250 0.2673030 -1.2242060 +H 0.4884487 0.0840010 -2.2488357 +C 0.6951860 -0.9260554 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runisomer 167 352.386 +C 1.9078682 -0.8195151 0.5023291 +H 1.7196355 -1.0559825 1.4906363 +H 2.8064645 -1.3884230 -0.0494860 +C 0.5025894 0.2965513 -1.2620857 +H 0.4478605 0.3195793 -2.3278777 +C 0.6195006 -1.0182029 -0.4576979 +H 0.7946105 -1.7620827 -1.1227321 +C 1.3785961 1.2480109 -0.6128031 +H 1.3430045 2.3251765 -0.9939146 +C 2.1270236 0.6789507 0.3083816 +H 3.0022438 1.3479770 0.7933829 +C -0.9606936 0.1287658 1.4604517 +C -0.8111891 -1.1228573 0.5688046 +C -1.5718525 0.5670098 -0.7012163 +H -0.7761610 0.3203354 2.3973864 +H -0.6536557 -2.1069783 0.9291406 +H -2.0178532 1.3200810 -1.3725966 +C -1.3968870 1.1010875 0.7039956 +H -1.4884436 2.0349412 0.9866685 +C -1.8469124 -0.8227820 -0.4665041 +H -1.7475238 -1.5809058 -1.2354041 +H -2.8096219 -0.9824505 -0.0158170 +22 +-388.097891232 xinge runpoint 25 runisomer 167 336.552 +C 1.9018256 -0.8150316 0.5082655 +H 1.7442228 -1.1326034 1.4898716 +H 2.8131977 -1.4167538 -0.0271969 +C 0.4853984 0.2941583 -1.2674734 +H 0.4280187 0.3509054 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b/scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.xyz new file mode 100644 index 0000000..0709734 --- /dev/null +++ b/scripts/TrajectoriesPreparation/Processing/trajTS/trajTs.xyz @@ -0,0 +1,144 @@ +22 +-388.171242 xinge runpoint 1 runisomer 109 +C 1.8391604 -0.8164814 0.5559265 +H 1.5769146 -1.3097000 1.5445260 +H 2.8003316 -1.3607867 0.2661085 +C 0.8974716 0.1135095 -1.4612818 +H 0.2497987 0.1197441 -2.3621451 +C 0.8476226 -1.0625582 -0.5475906 +H 0.7848535 -1.9763518 -1.0625564 +C 1.4321252 1.1933083 -0.6354669 +H 1.4784205 2.2416750 -0.9024020 +C 1.9063613 0.7192222 0.5122502 +H 2.2790486 1.4304754 1.3930672 +C -0.6615245 0.1446359 1.2583263 +C -0.7889671 -1.0854387 0.4737279 +C -2.0552172 0.7014696 -0.4418878 +H -0.1758287 0.2721141 2.2008609 +H -0.5481843 -2.0520485 0.9700868 +H -2.7650329 1.1316905 -1.1360328 +C -1.3714075 1.1658603 0.6791438 +H -1.3392956 2.2275667 0.9022795 +C -2.0067565 -0.7897795 -0.4215938 +H -1.8237875 -1.2680681 -1.5074457 +H -2.9799940 -1.2213688 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-1.4511615 -1.3358738 +H -2.9124935 -1.1007629 -0.1905475 diff --git a/scripts/TrajectoriesPreparation/Processing/trajTS/traj_log b/scripts/TrajectoriesPreparation/Processing/trajTS/traj_log new file mode 100644 index 0000000..5816632 --- /dev/null +++ b/scripts/TrajectoriesPreparation/Processing/trajTS/traj_log @@ -0,0 +1,6 @@ +Results +Total number of trajectories: 6 +Total forming product: 4 +A: 2 B: 2 Reactant: 1 +Percent product A: 50.0% +Percent product B: 50.0% From 69df1c7e0795beca4577b0ec51aeaf7dff9bd2f1 Mon Sep 17 00:00:00 2001 From: Laura-zj <64767132+Laura-zj@users.noreply.github.com> Date: Thu, 2 Sep 2021 15:17:10 +0800 Subject: [PATCH 3/9] trajectories_processing_files continue to unload --- .../Processing/TDD_p2p/ntraj6.xyz | 14400 ++++++++++++++++ .../Processing/TDD_r2pA/ntraj1.xyz | 14400 ++++++++++++++++ .../Processing/TDD_r2pA/ntraj2.xyz | 14400 ++++++++++++++++ .../Processing/TDD_r2pB/ntraj3.xyz | 14400 ++++++++++++++++ .../Processing/TDD_r2pB/ntraj4.xyz | 14400 ++++++++++++++++ .../Processing/TDD_r2r/ntraj5.xyz | 14400 ++++++++++++++++ 6 files changed, 86400 insertions(+) create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD_p2p/ntraj6.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD_r2pA/ntraj1.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD_r2pA/ntraj2.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD_r2pB/ntraj3.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD_r2pB/ntraj4.xyz create mode 100644 scripts/TrajectoriesPreparation/Processing/TDD_r2r/ntraj5.xyz diff --git a/scripts/TrajectoriesPreparation/Processing/TDD_p2p/ntraj6.xyz b/scripts/TrajectoriesPreparation/Processing/TDD_p2p/ntraj6.xyz new file mode 100644 index 0000000..af47b81 --- /dev/null +++ b/scripts/TrajectoriesPreparation/Processing/TDD_p2p/ntraj6.xyz @@ -0,0 +1,14400 @@ +22 +-388.084924702 xinge runpoint 300 runisomer 167 303.465 +C 1.6929306 -0.7306959 0.6453304 +H 1.3697014 -0.7424961 1.8793073 +H 2.4811416 -1.6144617 0.6846088 +C 0.3498001 0.3323709 -1.0374502 +H 0.2906847 0.2876269 -2.2081510 +C 0.5081282 -1.0031682 -0.3309501 +H 0.7519496 -1.7621596 -1.1025593 +C 1.6470476 1.1594050 -0.7454459 +H 1.6823720 2.2977123 -0.7978873 +C 2.3835257 0.6591896 0.2721540 +H 2.9481417 1.2722811 0.9128136 +C -1.0246016 -0.1913696 1.3448381 +C -1.0779596 -1.2437872 0.3292433 +C -1.3240913 0.7971747 -0.6533890 +H -0.8822134 -0.4257398 2.3771561 +H -1.0648506 -2.3289439 0.8590941 +H -1.6370804 1.7265962 -1.2668700 +C -1.1966141 1.0732627 0.7805076 +H -1.3750890 2.0923067 1.2980096 +C -1.9261374 -0.6347800 -0.6480062 +H -1.8002065 -1.0338721 -1.7232536 +H -3.1935916 -0.7434751 -0.3826995 +22 +-388.079286093 xinge runpoint 299 runisomer 167 292.819 +C 1.6828247 -0.7323773 0.6416599 +H 1.4214592 -0.7906116 1.8904081 +H 2.4859405 -1.6257531 0.6765506 +C 0.3509112 0.3324082 -1.0373108 +H 0.2331584 0.2323283 -2.1431236 +C 0.5029821 -0.9909779 -0.3267446 +H 0.7489305 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runpoint 50 runisomer 167 332.785 +C 1.8393562 -0.6787450 0.5819893 +H 1.2213288 -0.5043769 1.5730094 +H 2.5615644 -1.3613466 0.5078402 +C 0.3626700 0.2331843 -1.2252477 +H 0.4947567 0.2080617 -2.2869447 +C 0.5791884 -1.0829934 -0.3911073 +H 0.4851890 -1.9902254 -1.1495669 +C 1.3079012 1.2497293 -0.6984275 +H 1.0698755 2.3669742 -0.9305540 +C 2.2317261 0.6899531 0.0917730 +H 3.1318308 1.3674909 0.5179677 +C -1.0929111 -0.0845407 1.6250855 +C -0.8741077 -1.1770581 0.5604513 +C -1.2120034 0.7291624 -0.6645846 +H -1.0566457 0.0485560 2.6880597 +H -1.2987581 -2.1554047 0.8757118 +H -1.8740205 1.3778702 -1.2855052 +C -1.2786975 1.0229926 0.7700262 +H -1.5084100 2.1237511 0.8917794 +C -1.7658018 -0.7108840 -0.5991620 +H -1.4591700 -1.2526141 -1.5975203 +H -2.9277506 -0.8838673 -0.4100606 +22 +-388.081784460 xinge runpoint 49 runisomer 167 295.254 +C 1.8373910 -0.6830680 0.5821600 +H 1.2310535 -0.5158189 1.6142653 +H 2.5575714 -1.4185084 0.4764063 +C 0.3750683 0.2304527 -1.2073812 +H 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runisomer 167 306.123 +C 1.7982478 -0.7834130 0.4870004 +H 1.8502829 -0.8097820 1.5177172 +H 2.6561015 -1.5840455 0.0967904 +C 0.1630097 0.3204191 -1.0690998 +H 0.0296273 -0.0821128 -2.1279107 +C 0.5031770 -0.9567544 -0.1466803 +H 0.7593174 -1.7484321 -0.7182596 +C 1.3486760 1.2874247 -0.7133437 +H 1.3268340 2.2792195 -1.0801259 +C 2.1747474 0.6611856 0.1265742 +H 2.9396592 1.1848243 0.7073284 +C -1.0023627 -0.0319169 1.4099272 +C -0.7572913 -1.2024591 0.5209052 +C -1.1641059 0.6260417 -0.7680600 +H -1.0628353 -0.2912267 2.4431817 +H -0.5749632 -2.1584869 1.0735754 +H -1.5130891 1.4301559 -1.3967354 +C -1.3285789 1.1703980 0.7923972 +H -1.6224434 1.9970424 1.4254226 +C -1.7702988 -0.7754748 -0.6584481 +H -1.6097889 -1.4385512 -1.5182967 +H -2.7656777 -0.9188222 -0.1983041 +22 +-388.063902188 xinge runpoint 32 runisomer 167 255.417 +C 1.8124454 -0.7815967 0.4858033 +H 1.8261125 -0.8118223 1.4931449 +H 2.6422581 -1.5412334 0.0431215 +C 0.1444430 0.3249688 -1.0705140 +H 0.0484959 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runisomer 167 +C 1.9891036 -0.7405137 0.4293051 +H 1.7595476 -0.9664632 1.4294291 +H 2.7888297 -1.4921696 -0.1020632 +C 0.4961651 0.2315683 -1.2003435 +H 0.0888321 0.3035482 -2.2499746 +C 0.6614614 -0.9874057 -0.4003660 +H 0.6391493 -1.8699977 -0.9499278 +C 1.4815193 1.2929781 -0.6401750 +H 1.3746838 2.3336188 -0.9329942 +C 2.3077485 0.7558906 0.3186892 +H 3.0203701 1.2308796 1.0199603 +C -1.0306484 0.0105834 1.4390225 +C -0.9812460 -1.1418171 0.6356398 +C -1.6228582 0.6191671 -0.7100972 +H -0.5313797 0.0442093 2.3354250 +H -0.9272547 -2.2090923 1.1005687 +H -2.0975931 1.2755101 -1.4666419 +C -1.3506503 1.0919402 0.6865389 +H -1.2908874 2.1919178 0.8701832 +C -1.9628937 -0.8532559 -0.5185368 +H -1.7653320 -1.4511615 -1.3358738 +H -2.9124935 -1.1007629 -0.1905475 +22 +-388.118726340 xinge runpoint 2 runisomer 167 +C 1.98198 -0.73369 0.424974 +H 1.77353 -0.984184 1.3945 +H 2.78476 -1.54357 -0.0690257 +C 0.501168 0.229123 -1.20866 +H 0.115069 0.281862 -2.23133 +C 0.671421 -0.984118 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runisomer 109 267.432 +C 1.8674914 -0.8289371 0.4603906 +H 1.8915235 -1.3923247 1.3818892 +H 3.0053558 -1.1311218 0.1850548 +C 0.9317268 0.0920404 -1.4238089 +H 1.2519940 0.0610684 -2.6437959 +C 0.9477422 -1.0949632 -0.6972761 +H 0.8799685 -2.2224662 -1.1441439 +C 1.3611199 1.1661115 -0.5873142 +H 1.2638139 2.2856606 -1.0907061 +C 1.8230198 0.6402396 0.5865469 +H 2.3220952 1.2660657 1.2846883 +C -0.7060662 0.1812697 1.3060869 +C -0.8052158 -1.0126300 0.5914730 +C -2.1198778 0.7588611 -0.4066782 +H -0.1127285 0.1498697 2.2114306 +H -0.6879491 -2.0250477 0.9611366 +H -2.7393779 1.2404457 -1.1724287 +C -1.4445478 1.2197510 0.6183540 +H -1.5507654 2.2701032 0.9525110 +C -1.9294960 -0.8074794 -0.4161203 +H -1.9587201 -1.2702883 -1.4291885 +H -2.6829390 -1.3595851 0.1273395 +22 +-388.063208497 xinge runpoint 17 runisomer 109 244.362 +C 1.8663143 -0.8310556 0.4696126 +H 1.8418594 -1.4145221 1.4168242 +H 3.0375756 -1.1636824 0.1441594 +C 0.9281950 0.0913220 -1.4095125 +H 1.2812753 0.0924572 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1.4418405 +H 2.8151077 -1.1942655 0.0382658 +C 0.9281183 0.0896970 -1.4024985 +H 1.1140897 0.2216875 -2.4106435 +C 0.9145436 -1.0457936 -0.6382514 +H 0.9517992 -1.9828961 -1.0739515 +C 1.3146794 1.1959918 -0.6757526 +H 1.4324152 2.1356010 -1.1228274 +C 1.8627497 0.6614916 0.5621766 +H 2.3833790 1.1479102 1.4975930 +C -0.6984087 0.1223266 1.2760622 +C -0.8004608 -1.0313330 0.5248306 +C -2.1145067 0.6856281 -0.3961785 +H -0.0608059 0.2523737 2.1331725 +H -0.8251801 -2.0738671 0.8941176 +H -2.6247415 1.2173047 -1.1674475 +C -1.4330337 1.2591473 0.5998157 +H -1.4619744 2.1901094 1.1358119 +C -1.9048400 -0.7816893 -0.3709966 +H -1.8576913 -1.3566898 -1.4230729 +H -2.9399707 -1.0774854 0.0651622 +22 +-388.036117637 xinge runpoint 11 runisomer 109 177.74 +C 1.8950032 -0.8630368 0.5299706 +H 1.5270300 -1.3937761 1.4130488 +H 2.7340777 -1.1880369 0.0438013 +C 0.9299165 0.0909300 -1.4091032 +H 1.0322977 0.2319503 -2.3303848 +C 0.9104170 -1.0360060 -0.6232641 +H 0.9546107 -2.0312257 -1.1110367 +C 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runpoint 7 runisomer 109 250.443 +C 1.8792694 -0.8589482 0.5624849 +H 1.4433077 -1.3410401 1.3951297 +H 2.7597143 -1.3014106 -0.0071685 +C 0.9331768 0.0946105 -1.4031173 +H 0.6329305 0.2690863 -2.6155973 +C 0.8922393 -1.0269967 -0.5733771 +H 0.9248472 -2.0817242 -1.1793985 +C 1.3347634 1.1855265 -0.6727504 +H 1.5467799 2.2966542 -1.1102437 +C 1.8909712 0.7052022 0.5412866 +H 2.2929509 1.1120074 1.4043387 +C -0.6836549 0.1084325 1.2586872 +C -0.8017091 -1.0640716 0.4804731 +C -2.1049884 0.6402041 -0.4244233 +H -0.1071109 0.3665232 2.1512501 +H -0.7268106 -2.0417015 0.9186920 +H -2.6665665 1.2071152 -1.1809703 +C -1.3965581 1.2488355 0.6437702 +H -1.3917034 2.2450166 1.1244570 +C -1.9432759 -0.7696069 -0.3743254 +H -1.7821620 -1.3006097 -1.3414248 +H -2.9288171 -0.9497637 -0.0196580 +22 +-388.064029306 xinge runpoint 6 runisomer 109 245.299 +C 1.8709348 -0.8516806 0.5650559 +H 1.4356517 -1.3478657 1.4318803 +H 2.8077312 -1.3433232 -0.0080373 +C 0.9317573 0.0967107 -1.4059902 +H 0.5299191 0.2590903 -2.6724379 +C 0.8865321 -1.0335347 -0.5658315 +H 0.9076584 -2.0376718 -1.1591717 +C 1.3477201 1.1903963 -0.6678546 +H 1.5430784 2.2491113 -1.0663824 +C 1.8956223 0.7123373 0.5377382 +H 2.2690997 1.1303585 1.3687418 +C -0.6807540 0.1118939 1.2561224 +C -0.8008075 -1.0708452 0.4759731 +C -2.0995703 0.6429408 -0.4296988 +H -0.1145641 0.3717838 2.1676425 +H -0.6939469 -2.0328770 0.9253824 +H -2.6820987 1.1927943 -1.1775976 +C -1.3897461 1.2392356 0.6533330 +H -1.3821496 2.2463449 1.0946643 +C -1.9531264 -0.7729114 -0.3856314 +H -1.7867045 -1.2553657 -1.2800082 +H -2.9354866 -0.9684317 -0.0198659 +22 +-388.066816434 xinge runpoint 5 runisomer 109 253.059 +C 1.8629285 -0.8437175 0.5652300 +H 1.4389763 -1.3551263 1.4727817 +H 2.8432670 -1.3756435 0.0112359 +C 0.9286394 0.0994387 -1.4124887 +H 0.4381951 0.2403200 -2.6883458 +C 0.8801553 -1.0423989 -0.5605025 +H 0.8874694 -1.9798204 -1.1261877 +C 1.3630040 1.1965626 -0.6622984 +H 1.5317139 2.1864200 -1.0152245 +C 1.8988343 0.7170769 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-1.0625582 -0.5475906 +H 0.7848535 -1.9763518 -1.0625564 +C 1.4321252 1.1933083 -0.6354669 +H 1.4784205 2.2416750 -0.9024020 +C 1.9063613 0.7192222 0.5122502 +H 2.2790486 1.4304754 1.3930672 +C -0.6615245 0.1446359 1.2583263 +C -0.7889671 -1.0854387 0.4737279 +C -2.0552172 0.7014696 -0.4418878 +H -0.1758287 0.2721141 2.2008609 +H -0.5481843 -2.0520485 0.9700868 +H -2.7650329 1.1316905 -1.1360328 +C -1.3714075 1.1658603 0.6791438 +H -1.3392956 2.2275667 0.9022795 +C -2.0067565 -0.7897795 -0.4215938 +H -1.8237875 -1.2680681 -1.5074457 +H -2.9799940 -1.2213688 0.0325596 +22 +-388.171242 xinge runpoint 1 runisomer 109 +C 1.8391604 -0.8164814 0.5559265 +H 1.5769146 -1.3097000 1.5445260 +H 2.8003316 -1.3607867 0.2661085 +C 0.8974716 0.1135095 -1.4612818 +H 0.2497987 0.1197441 -2.3621451 +C 0.8476226 -1.0625582 -0.5475906 +H 0.7848535 -1.9763518 -1.0625564 +C 1.4321252 1.1933083 -0.6354669 +H 1.4784205 2.2416750 -0.9024020 +C 1.9063613 0.7192222 0.5122502 +H 2.2790486 1.4304754 1.3930672 +C 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1.7057584 -1.1978575 1.5195138 +H 2.7234871 -1.2601644 0.4903020 +C 0.8722699 0.1206651 -1.4790125 +H 0.1275934 0.0553952 -2.0956448 +C 0.8164717 -1.0563876 -0.5469677 +H 0.7075718 -2.1679791 -1.0727509 +C 1.4780348 1.1781089 -0.6350553 +H 1.4343773 2.4076698 -0.8704501 +C 1.9194725 0.7188368 0.5272999 +H 2.2576153 1.4848219 1.2686670 +C -0.6462099 0.1529370 1.2680635 +C -0.7750006 -1.0814314 0.4834373 +C -2.0256532 0.7393057 -0.4420135 +H -0.1856791 0.1690100 2.2416808 +H -0.5337652 -2.0300354 0.9652727 +H -2.7964023 1.1685563 -1.0948958 +C -1.3755125 1.1280478 0.6720688 +H -1.3049716 2.2093332 0.8231368 +C -2.0366447 -0.8136424 -0.4474267 +H -1.9084534 -1.2718765 -1.6141024 +H -2.8861025 -1.3649884 0.0144540 +22 +-388.053933957 xinge runpoint 5 runisomer 109 220.477 +C 1.8226696 -0.7917953 0.5505719 +H 1.7223359 -1.1620658 1.5323858 +H 2.7580979 -1.2450936 0.5342809 +C 0.8707695 0.1217403 -1.4719608 +H 0.0080172 0.0480122 -2.1079389 +C 0.8052531 -1.0562869 -0.5503762 +H 0.6901775 -2.1878097 -1.0512981 +C 1.4901568 1.1776712 -0.6421724 +H 1.4209612 2.4007115 -0.8516668 +C 1.9251986 0.7190325 0.5371164 +H 2.2472140 1.4697704 1.2111396 +C -0.6403136 0.1507490 1.2725327 +C -0.7695831 -1.0779103 0.4866159 +C -2.0184834 0.7475398 -0.4431970 +H -0.1834696 0.1381912 2.2606371 +H -0.5430110 -2.0186984 0.9604151 +H -2.7941719 1.1952134 -1.0738738 +C -1.3784442 1.1211318 0.6672725 +H -1.2920739 2.1989969 0.8104326 +C -2.0435615 -0.8240775 -0.4597264 +H -1.9462512 -1.2516097 -1.5895268 +H -2.8458517 -1.3989362 0.0000793 +22 +-388.064307044 xinge runpoint 6 runisomer 109 243.656 +C 1.8172174 -0.7825412 0.5501666 +H 1.7207113 -1.1306551 1.5610922 +H 2.8169585 -1.2377956 0.5597936 +C 0.8691870 0.1218570 -1.4620477 +H -0.1089683 0.0519630 -2.1323992 +C 0.7940428 -1.0577409 -0.5550810 +H 0.6782002 -2.1782324 -1.0172235 +C 1.5004198 1.1795225 -0.6521959 +H 1.4101414 2.3601760 -0.8306276 +C 1.9305685 0.7185074 0.5467662 +H 2.2440085 1.4535247 1.1662349 +C -0.6340323 0.1460098 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-0.8470546 0.2838038 +C 3.5023834 0.5567715 -2.3547632 +H 3.5333347 0.6780503 -3.3947832 +C 4.1872743 -0.5581110 -1.8157238 +H 4.9507478 -0.9094836 -2.3285573 +C 2.4622891 0.9275400 -1.3479012 +H 1.8194435 1.8064888 -1.4351584 +C 2.6669604 0.1704312 -0.2545823 +H 2.1041722 0.2394976 0.5989440 +C -3.2375457 0.3987300 2.3464132 +C -4.2528348 -0.5309178 1.9422593 +C -2.7071865 0.1282451 0.1545488 +H -3.1405325 1.0321694 3.2945266 +H -5.0050427 -0.9620935 2.4434372 +H -2.2155900 0.1301840 -0.7965605 +C -2.3416228 0.7869623 1.2970033 +H -1.3182148 1.1513129 1.6387848 +C -3.9042970 -0.7182306 0.4966473 +H -4.1030845 -1.8746061 0.1189178 +H -4.9157399 -0.3098612 -0.0198713 From 58a39ca640902038ad4fe45dd4709404715bd39f Mon Sep 17 00:00:00 2001 From: Laura-zj <64767132+Laura-zj@users.noreply.github.com> Date: Thu, 2 Sep 2021 16:13:20 +0800 Subject: [PATCH 4/9] Trajectories preparation_Step2 Run truncation.py 1.Trajectories of product A and B should be treated separately. 2.Update Truncation_QZ.py --- .../Truncation/TDD_r2pA_dele/ntraj1.xyz | 4776 +++++++++++++++++ .../Truncation/TDD_r2pA_dele/ntraj2.xyz | 4176 ++++++++++++++ .../Truncation/Truncation_QZ.py | 56 + 3 files changed, 9008 insertions(+) create mode 100644 scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj1.xyz create mode 100644 scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj2.xyz create mode 100644 scripts/TrajectoriesPreparation/Truncation/Truncation_QZ.py diff --git a/scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj1.xyz b/scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj1.xyz new file mode 100644 index 0000000..1fc2666 --- /dev/null +++ b/scripts/TrajectoriesPreparation/Truncation/TDD_r2pA_dele/ntraj1.xyz @@ -0,0 +1,4776 @@ +22 +-388.070895635 xinge runpoint 117 runisomer 109 264.604 +C 2.7308773 -0.8762211 -0.0069003 +H 2.9730677 -1.7379113 0.5219719 +H 3.9157778 -0.7473052 -0.2027777 +C 1.6194603 0.0664589 -1.7206527 +H 0.9220787 0.3838031 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1.8899439 -0.8571347 0.5201577 +H 1.5643500 -1.4177958 1.4418405 +H 2.8151077 -1.1942655 0.0382658 +C 0.9281183 0.0896970 -1.4024985 +H 1.1140897 0.2216875 -2.4106435 +C 0.9145436 -1.0457936 -0.6382514 +H 0.9517992 -1.9828961 -1.0739515 +C 1.3146794 1.1959918 -0.6757526 +H 1.4324152 2.1356010 -1.1228274 +C 1.8627497 0.6614916 0.5621766 +H 2.3833790 1.1479102 1.4975930 +C -0.6984087 0.1223266 1.2760622 +C -0.8004608 -1.0313330 0.5248306 +C -2.1145067 0.6856281 -0.3961785 +H -0.0608059 0.2523737 2.1331725 +H -0.8251801 -2.0738671 0.8941176 +H -2.6247415 1.2173047 -1.1674475 +C -1.4330337 1.2591473 0.5998157 +H -1.4619744 2.1901094 1.1358119 +C -1.9048400 -0.7816893 -0.3709966 +H -1.8576913 -1.3566898 -1.4230729 +H -2.9399707 -1.0774854 0.0651622 +22 +-388.036117637 xinge runpoint 11 runisomer 109 177.74 +C 1.8950032 -0.8630368 0.5299706 +H 1.5270300 -1.3937761 1.4130488 +H 2.7340777 -1.1880369 0.0438013 +C 0.9299165 0.0909300 -1.4091032 +H 1.0322977 0.2319503 -2.3303848 +C 0.9104170 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-1.3433232 -0.0080373 +C 0.9317573 0.0967107 -1.4059902 +H 0.5299191 0.2590903 -2.6724379 +C 0.8865321 -1.0335347 -0.5658315 +H 0.9076584 -2.0376718 -1.1591717 +C 1.3477201 1.1903963 -0.6678546 +H 1.5430784 2.2491113 -1.0663824 +C 1.8956223 0.7123373 0.5377382 +H 2.2690997 1.1303585 1.3687418 +C -0.6807540 0.1118939 1.2561224 +C -0.8008075 -1.0708452 0.4759731 +C -2.0995703 0.6429408 -0.4296988 +H -0.1145641 0.3717838 2.1676425 +H -0.6939469 -2.0328770 0.9253824 +H -2.6820987 1.1927943 -1.1775976 +C -1.3897461 1.2392356 0.6533330 +H -1.3821496 2.2463449 1.0946643 +C -1.9531264 -0.7729114 -0.3856314 +H -1.7867045 -1.2553657 -1.2800082 +H -2.9354866 -0.9684317 -0.0198659 +22 +-388.066816434 xinge runpoint 5 runisomer 109 253.059 +C 1.8629285 -0.8437175 0.5652300 +H 1.4389763 -1.3551263 1.4727817 +H 2.8432670 -1.3756435 0.0112359 +C 0.9286394 0.0994387 -1.4124887 +H 0.4381951 0.2403200 -2.6883458 +C 0.8801553 -1.0423989 -0.5605025 +H 0.8874694 -1.9798204 -1.1261877 +C 1.3630040 1.1965626 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runisomer 109 244.37 +C 1.8281161 -0.7999215 0.5513136 +H 1.7057584 -1.1978575 1.5195138 +H 2.7234871 -1.2601644 0.4903020 +C 0.8722699 0.1206651 -1.4790125 +H 0.1275934 0.0553952 -2.0956448 +C 0.8164717 -1.0563876 -0.5469677 +H 0.7075718 -2.1679791 -1.0727509 +C 1.4780348 1.1781089 -0.6350553 +H 1.4343773 2.4076698 -0.8704501 +C 1.9194725 0.7188368 0.5272999 +H 2.2576153 1.4848219 1.2686670 +C -0.6462099 0.1529370 1.2680635 +C -0.7750006 -1.0814314 0.4834373 +C -2.0256532 0.7393057 -0.4420135 +H -0.1856791 0.1690100 2.2416808 +H -0.5337652 -2.0300354 0.9652727 +H -2.7964023 1.1685563 -1.0948958 +C -1.3755125 1.1280478 0.6720688 +H -1.3049716 2.2093332 0.8231368 +C -2.0366447 -0.8136424 -0.4474267 +H -1.9084534 -1.2718765 -1.6141024 +H -2.8861025 -1.3649884 0.0144540 +22 +-388.053933957 xinge runpoint 5 runisomer 109 220.477 +C 1.8226696 -0.7917953 0.5505719 +H 1.7223359 -1.1620658 1.5323858 +H 2.7580979 -1.2450936 0.5342809 +C 0.8707695 0.1217403 -1.4719608 +H 0.0080172 0.0480122 -2.1079389 +C 0.8052531 -1.0562869 -0.5503762 +H 0.6901775 -2.1878097 -1.0512981 +C 1.4901568 1.1776712 -0.6421724 +H 1.4209612 2.4007115 -0.8516668 +C 1.9251986 0.7190325 0.5371164 +H 2.2472140 1.4697704 1.2111396 +C -0.6403136 0.1507490 1.2725327 +C -0.7695831 -1.0779103 0.4866159 +C -2.0184834 0.7475398 -0.4431970 +H -0.1834696 0.1381912 2.2606371 +H -0.5430110 -2.0186984 0.9604151 +H -2.7941719 1.1952134 -1.0738738 +C -1.3784442 1.1211318 0.6672725 +H -1.2920739 2.1989969 0.8104326 +C -2.0435615 -0.8240775 -0.4597264 +H -1.9462512 -1.2516097 -1.5895268 +H -2.8458517 -1.3989362 0.0000793 +22 +-388.064307044 xinge runpoint 6 runisomer 109 243.656 +C 1.8172174 -0.7825412 0.5501666 +H 1.7207113 -1.1306551 1.5610922 +H 2.8169585 -1.2377956 0.5597936 +C 0.8691870 0.1218570 -1.4620477 +H -0.1089683 0.0519630 -2.1323992 +C 0.7940428 -1.0577409 -0.5550810 +H 0.6782002 -2.1782324 -1.0172235 +C 1.5004198 1.1795225 -0.6521959 +H 1.4101414 2.3601760 -0.8306276 +C 1.9305685 0.7185074 0.5467662 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2.9574936 -0.9691145 0.2669120 +C 0.6861838 0.0321229 -1.3419643 +H 0.1546816 0.1298970 -2.2980356 +C 0.7575833 -1.0953529 -0.5039936 +H 0.8569190 -2.2757368 -0.8879156 +C 1.3180493 1.2469734 -0.6655983 +H 1.2809980 1.9459020 -1.4186907 +C 1.9843599 0.8245593 0.3889469 +H 2.5959754 1.2807908 1.1193981 +C -0.8027537 -0.0020957 1.4551386 +C -0.9771249 -1.1287807 0.5185310 +C -1.7127278 0.7599295 -0.5522518 +H -0.2462176 -0.0545661 2.5165537 +H -0.9488585 -2.1796206 0.8010660 +H -1.9923661 1.5398762 -1.2594616 +C -1.3214684 1.1500913 0.7589233 +H -1.2708328 2.2594032 1.1107367 +C -1.8769818 -0.8122524 -0.5504730 +H -1.6835937 -1.2703217 -1.5030820 +H -3.0083184 -1.0325791 -0.2826911 +22 +-388.053069489 xinge runpoint 5 runisomer 12 220.936 +C 1.9308218 -0.7109929 0.5219758 +H 1.4744097 -0.9111171 1.5151064 +H 2.9552426 -0.9910398 0.2457733 +C 0.6778946 0.0442248 -1.3329098 +H 0.1790551 0.1252729 -2.3245091 +C 0.7582989 -1.0848473 -0.5028075 +H 0.8437208 -2.3249711 -0.8544629 +C 1.3102282 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1.4302429 1.2513031 -0.5960452 +H 1.4952911 2.2119710 -0.8718708 +C 1.9887915 0.7365096 0.4435289 +H 2.6773348 1.2689453 0.9219561 +C -0.7596379 0.1036944 1.3465306 +C -0.6926915 -1.0698222 0.4916292 +C -1.5598902 0.5766179 -0.6873435 +H -0.2342234 0.1347399 2.4606852 +H -0.6699530 -2.0078804 1.0942454 +H -2.0538139 1.1400411 -1.5333613 +C -1.3364711 1.1343319 0.6919252 +H -1.2130626 2.3047241 0.9440259 +C -1.9540549 -0.8720380 -0.4908800 +H -1.9636273 -1.5112958 -1.3821456 +H -2.7584008 -0.9705792 0.0145797 +22 +-388.085254557 xinge runpoint 40 runisomer 12 305.472 +C 1.8119762 -0.8024582 0.4386332 +H 1.7022713 -1.2420363 1.6422703 +H 2.5837589 -1.2672988 -0.2212263 +C 0.4345747 0.2555429 -1.2152039 +H 0.4839865 0.3629273 -2.3461164 +C 0.5647360 -1.0333935 -0.3989376 +H 0.4527584 -2.0430958 -1.0497932 +C 1.4365203 1.2542736 -0.6040028 +H 1.4638604 2.2189389 -0.8275902 +C 1.9934461 0.7240060 0.4502184 +H 2.6878857 1.2636885 0.8790988 +C -0.7559320 0.1060970 1.3403535 +C -0.6832010 -1.0636926 0.4946249 +C -1.5436816 0.5669612 -0.6937908 +H -0.2630321 0.1507992 2.4442191 +H -0.6526454 -1.9853942 1.1201503 +H -2.0424026 1.1529385 -1.5132113 +C -1.3490499 1.1254844 0.6971716 +H -1.2317262 2.3313581 0.9756801 +C -1.9431758 -0.8727522 -0.4867836 +H -1.9796828 -1.4822628 -1.4090860 +H -2.7994845 -0.9435344 0.0372052 +22 +-388.084310279 xinge runpoint 41 runisomer 12 302.869 +C 1.8003988 -0.8126317 0.4462279 +H 1.6932722 -1.2521650 1.6064988 +H 2.5825699 -1.2107285 -0.2426079 +C 0.4151623 0.2580673 -1.2220186 +H 0.5147765 0.3078418 -2.3461096 +C 0.5621009 -1.0110475 -0.3956375 +H 0.4732338 -2.0845322 -1.0812633 +C 1.4397772 1.2535504 -0.6124048 +H 1.4345221 2.2668999 -0.7966272 +C 1.9967846 0.7083281 0.4553858 +H 2.7345200 1.2795802 0.8676017 +C -0.7516725 0.1097450 1.3377688 +C -0.6748324 -1.0600300 0.4978720 +C -1.5269246 0.5590438 -0.7013341 +H -0.3040347 0.1658995 2.4011097 +H -0.6372643 -1.9614394 1.1409840 +H -2.0265993 1.1625971 -1.4843576 +C -1.3609030 1.1189598 0.7017076 +H -1.2569682 2.3242979 1.0005728 +C -1.9284322 -0.8730632 -0.4836492 +H -1.9929920 -1.4523900 -1.4318450 +H -2.8718684 -0.9199071 0.0780307 +22 +-388.102582358 xinge runpoint 42 runisomer 12 345.982 +C 1.7895136 -0.8231385 0.4554169 +H 1.6913696 -1.2565601 1.5394727 +H 2.5851481 -1.1573785 -0.2493157 +C 0.3953233 0.2621394 -1.2294687 +H 0.5399971 0.2459416 -2.3361629 +C 0.5586961 -0.9905823 -0.3941129 +H 0.5015790 -2.0974784 -1.0950858 +C 1.4402845 1.2504647 -0.6209180 +H 1.4072875 2.3361931 -0.7743277 +C 1.9996561 0.6911371 0.4591962 +H 2.8015237 1.3041975 0.8774713 +C -0.7472789 0.1147434 1.3382310 +C -0.6676498 -1.0588400 0.5012595 +C -1.5094508 0.5530132 -0.7095974 +H -0.3521699 0.1794373 2.3405544 +H -0.6237423 -1.9383845 1.1566094 +H -2.0085436 1.1697732 -1.4513195 +C -1.3719332 1.1148679 0.7054682 +H -1.2885637 2.2834702 1.0176605 +C -1.9127168 -0.8731702 -0.4802020 +H -2.0029564 -1.4227472 -1.4474358 +H -2.9432059 -0.8980161 0.1176031 +22 +-388.111841145 xinge runpoint 43 runisomer 12 368.817 +C 1.7796289 -0.8334149 0.4652250 +H 1.6961206 -1.2588815 1.4515073 +H 2.5911295 -1.1108542 -0.2414818 +C 0.3752013 0.2676561 -1.2370816 +H 0.5586005 0.1798490 -2.3198587 +C 0.5546401 -0.9726731 -0.3943924 +H 0.5356554 -2.0796628 -1.0901593 +C 1.4382956 1.2469105 -0.6292402 +H 1.3832012 2.4015565 -0.7565393 +C 2.0033321 0.6743671 0.4620576 +H 2.8679197 1.3218861 0.8966775 +C -0.7435283 0.1210583 1.3401885 +C -0.6616974 -1.0598829 0.5046876 +C -1.4910518 0.5488397 -0.7180392 +H -0.3986007 0.1916128 2.2821683 +H -0.6119875 -1.9195321 1.1677901 +H -1.9914421 1.1766480 -1.4201462 +C -1.3820208 1.1128499 0.7083399 +H -1.3259097 2.2137177 1.0270319 +C -1.8977849 -0.8730556 -0.4758406 +H -2.0091027 -1.3950137 -1.4540892 +H -2.9945622 -0.8778669 0.1451688 +22 +-388.100554900 xinge runpoint 44 runisomer 12 340.224 +C 1.7710714 -0.8424663 0.4736810 +H 1.7056966 -1.2680342 1.3655641 +H 2.6002301 -1.0743532 -0.2203169 +C 0.3549039 0.2744732 -1.2442974 +H 0.5700073 0.1122492 -2.3017706 +C 0.5501268 -0.9577746 -0.3963422 +H 0.5730881 -2.0314314 -1.0671489 +C 1.4340816 1.2441185 -0.6369426 +H 1.3636264 2.4461249 -0.7414288 +C 2.0084963 0.6593988 0.4641076 +H 2.9196012 1.3230068 0.9172804 +C -0.7414710 0.1284661 1.3411188 +C -0.6569815 -1.0627527 0.5080832 +C -1.4715288 0.5464003 -0.7261204 +H -0.4316415 0.2037860 2.2559320 +H -0.6018946 -1.9083044 1.1758304 +H -1.9786992 1.1858703 -1.3968000 +C -1.3910411 1.1119023 0.7100864 +H -1.3681264 2.1274020 1.0308388 +C -1.8845084 -0.8725976 -0.4703939 +H -2.0111246 -1.3713755 -1.4515571 +H -3.0174311 -0.8599596 0.1563655 +22 +-388.077240701 xinge runpoint 45 runisomer 12 283.429 +C 1.7641504 -0.8486941 0.4778219 +H 1.7171218 -1.2997702 1.3173937 +H 2.6124854 -1.0504706 -0.1883172 +C 0.3345256 0.2824275 -1.2505961 +H 0.5739204 0.0457807 -2.2859286 +C 0.5454122 -0.9461055 -0.3996676 +H 0.6113239 -1.9559007 -1.0285639 +C 1.4279504 1.2426245 -0.6435667 +H 1.3496029 2.4617134 -0.7285883 +C 2.0152738 0.6470348 0.4652824 +H 2.9493524 1.3036155 0.9348487 +C -0.7417430 0.1366428 1.3392466 +C -0.6534694 -1.0670156 0.5114140 +C -1.4508006 0.5456258 -0.7335174 +H -0.4444376 0.2171870 2.2826777 +H -0.5933899 -1.9071437 1.1819072 +H -1.9724334 1.1987506 -1.3849690 +C -1.3988748 1.1100848 0.7101694 +H -1.4144988 2.0485926 1.0351253 +C -1.8733094 -0.8716352 -0.4638337 +H -2.0088887 -1.3543018 -1.4411524 +H -3.0087056 -0.8447834 0.1500290 +22 +-388.069433618 xinge runpoint 46 runisomer 12 265.629 +C 1.7589530 -0.8509307 0.4761164 +H 1.7287456 -1.3645402 1.3273029 +H 2.6285119 -1.0410478 -0.1493601 +C 0.3141821 0.2913228 -1.2556278 +H 0.5699684 -0.0167393 -2.2743966 +C 0.5407625 -0.9374204 -0.4038047 +H 0.6478802 -1.8615320 -0.9803346 +C 1.4202249 1.2425103 -0.6487000 +H 1.3417010 2.4460794 -0.7182614 +C 2.0234675 0.6376574 0.4654382 +H 2.9544557 1.2633823 0.9471002 +C -0.7439000 0.1453432 1.3357288 +C -0.6510765 -1.0723402 0.5146975 +C -1.4290035 0.5466176 -0.7402570 +H -0.4421677 0.2306180 2.3491691 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-1.9916583 -1.3490995 -1.4074263 +H -2.8999034 -0.8238126 0.0892803 +22 +-388.111750686 xinge runpoint 48 runisomer 12 366.056 +C 1.7532377 -0.8475133 0.4646272 +H 1.7530872 -1.5328936 1.4232418 +H 2.6746843 -1.0686651 -0.0682029 +C 0.2742933 0.3108213 -1.2613981 +H 0.5357673 -0.1166133 -2.2619070 +C 0.5319442 -0.9230309 -0.4094034 +H 0.7142943 -1.7067196 -0.9144908 +C 1.4013151 1.2449257 -0.6532056 +H 1.3441112 2.3375574 -0.7079260 +C 2.0421533 0.6277377 0.4617756 +H 2.8980498 1.1328779 0.9551724 +C -0.7502050 0.1629500 1.3338828 +C -0.6490897 -1.0855547 0.5214315 +C -1.3836768 0.5546503 -0.7531893 +H -0.4299598 0.2491596 2.4866503 +H -0.5783727 -1.9589060 1.1871623 +H -1.9786972 1.2352899 -1.4062866 +C -1.4139762 1.0843586 0.6946206 +H -1.5889122 2.0699825 1.1170453 +C -1.8522178 -0.8644246 -0.4384847 +H -1.9765570 -1.3639222 -1.3896064 +H -2.8131762 -0.8178566 0.0434694 +22 +-388.105190787 xinge runpoint 49 runisomer 12 351.781 +C 1.7528271 -0.8446159 0.4595218 +H 1.7640051 -1.5994578 1.4588862 +H 2.7023937 -1.1046122 -0.0316436 +C 0.2551821 0.3207757 -1.2621029 +H 0.5043307 -0.1471073 -2.2573999 +C 0.5272734 -0.9130731 -0.4075796 +H 0.7505389 -1.7049778 -0.9355949 +C 1.3908164 1.2453732 -0.6520794 +H 1.3530215 2.2707939 -0.7102194 +C 2.0507704 0.6261408 0.4570717 +H 2.8532637 1.0575371 0.9577395 +C -0.7530310 0.1707930 1.3387572 +C -0.6491564 -1.0933296 0.5250734 +C -1.3610542 0.5617890 -0.7602302 +H -0.4311283 0.2526701 2.5226576 +H -0.5776281 -1.9849396 1.1806252 +H -1.9784397 1.2344429 -1.4206448 +C -1.4168589 1.0744042 0.6857078 +H -1.6549117 2.1178600 1.1488382 +C -1.8466228 -0.8605799 -0.4300252 +H -1.9569014 -1.3902548 -1.3728569 +H -2.7309189 -0.8136325 0.0017076 +22 +-388.083803097 xinge runpoint 50 runisomer 12 297.201 +C 1.7543862 -0.8419235 0.4559977 +H 1.7721127 -1.6417209 1.4732828 +H 2.7279046 -1.1523570 0.0012695 +C 0.2369183 0.3304979 -1.2613252 +H 0.4633589 -0.1609974 -2.2521024 +C 0.5226767 -0.9021798 -0.4029636 +H 0.7865312 -1.7477647 -0.9892853 +C 1.3800768 1.2427973 -0.6484346 +H 1.3656319 2.2278997 -0.7198277 +C 2.0568078 0.6253881 0.4493455 +H 2.8203540 0.9917176 0.9713818 +C -0.7552210 0.1773317 1.3482713 +C -0.6497532 -1.1017510 0.5289972 +C -1.3390403 0.5707688 -0.7680297 +H -0.4400531 0.2526413 2.5283079 +H -0.5792858 -2.0098139 1.1681695 +H -1.9727047 1.2237066 -1.4340725 +C -1.4194880 1.0675971 0.6763608 +H -1.7169942 2.1488791 1.1669961 +C -1.8377228 -0.8564049 -0.4239967 +H -1.9326665 -1.4261307 -1.3562511 +H -2.6904914 -0.8088031 -0.0171880 +22 +-388.065461505 xinge runpoint 51 runisomer 12 255.924 +C 1.7581645 -0.8398874 0.4540871 +H 1.7760546 -1.6563165 1.4651458 +H 2.7461816 -1.2080754 0.0306584 +C 0.2197035 0.3397913 -1.2589829 +H 0.4138040 -0.1569727 -2.2457479 +C 0.5190021 -0.8932703 -0.3974268 +H 0.8132114 -1.8030902 -1.0532238 +C 1.3693280 1.2356791 -0.6421963 +H 1.3816790 2.2298115 -0.7386156 +C 2.0588453 0.6244869 0.4377783 +H 2.8162888 0.9458852 1.0065596 +C -0.7568038 0.1823102 1.3622277 +C -0.6507936 -1.1105827 0.5332335 +C -1.3180082 0.5812132 -0.7766141 +H -0.4569215 0.2497610 2.5041233 +H -0.5833128 -2.0315496 1.1498770 +H -1.9608599 1.2038009 -1.4459848 +C -1.4221188 1.0647367 0.6671088 +H -1.7712115 2.1548399 1.1676852 +C -1.8236146 -0.8522672 -0.4216042 +H -1.9042025 -1.4684426 -1.3378418 +H -2.7153256 -0.8016027 -0.0024437 +22 +-388.080320984 xinge runpoint 52 runisomer 12 290.478 +C 1.7642455 -0.8389359 0.4535777 +H 1.7746737 -1.6420689 1.4360061 +H 2.7533248 -1.2672595 0.0562381 +C 0.2037396 0.3485057 -1.2549297 +H 0.3574594 -0.1352661 -2.2394127 +C 0.5168135 -0.8881984 -0.3922788 +H 0.8248102 -1.8500203 -1.1115447 +C 1.3586768 1.2249053 -0.6336237 +H 1.4014415 2.2700051 -0.7662943 +C 2.0572260 0.6232481 0.4227612 +H 2.8387467 0.9203008 1.0612373 +C -0.7580929 0.1856981 1.3797438 +C -0.6521757 -1.1194646 0.5377596 +C -1.2982510 0.5926377 -0.7857679 +H -0.4804085 0.2449678 2.4563128 +H -0.5895723 -2.0496782 1.1268256 +H -1.9438567 1.1771563 -1.4574151 +C -1.4247375 1.0658602 0.6583897 +H -1.8149634 2.1335990 1.1497827 +C -1.8063715 -0.8483531 -0.4220899 +H -1.8722420 -1.5135887 -1.3158147 +H -2.7817048 -0.7931529 0.0335333 +22 +-388.105973943 xinge runpoint 53 runisomer 12 352.575 +C 1.7724977 -0.8394219 0.4541292 +H 1.7670281 -1.5996235 1.3897130 +H 2.7475517 -1.3254240 0.0769711 +C 0.1892425 0.3565396 -1.2489593 +H 0.2968656 -0.0976291 -2.2355362 +C 0.5163002 -0.8877416 -0.3881887 +H 0.8195756 -1.8789736 -1.1561598 +C 1.3482180 1.2131030 -0.6234148 +H 1.4239864 2.3222295 -0.7994083 +C 2.0537700 0.6219520 0.4059438 +H 2.8696582 0.9088779 1.1203908 +C -0.7597102 0.1876236 1.3989821 +C -0.6537822 -1.1279223 0.5425026 +C -1.2799892 0.6044779 -0.7950389 +H -0.5068935 0.2395811 2.4002329 +H -0.5978751 -2.0652096 1.1009653 +H -1.9241523 1.1475397 -1.4708335 +C -1.4271189 1.0704804 0.6505948 +H -1.8469281 2.0870035 1.1140390 +C -1.7891827 -0.8447805 -0.4241051 +H -1.8379315 -1.5579294 -1.2890682 +H -2.8523230 -0.7855626 0.0720049 diff --git a/scripts/TrajectoriesPreparation/Truncation/Truncation_QZ.py b/scripts/TrajectoriesPreparation/Truncation/Truncation_QZ.py new file mode 100644 index 0000000..474a287 --- /dev/null +++ b/scripts/TrajectoriesPreparation/Truncation/Truncation_QZ.py @@ -0,0 +1,56 @@ +#!/usr/bin/env python +# coding: utf-8 + +# In[12]: + + +import os +import math +#bond(6,13): common bond that always forms in product A and B +atom1_num = 6 +atom2_num = 13 +#bond(4,14) or bond(10,12): selective bond that forms in product A or B +atom3_num = 4 +atom4_num = 14 + +orign_path_start = '../Processing/TDD_r2p' +dele_path = './TDD_r2pA_dele/' +orign_path = orign_path_start + 'A/' +file_list = os.listdir(orign_path) +for file in file_list: + traj_file = orign_path + file + traj_dele = dele_path + file + with open(traj_file,'r') as fr: + lines_list = fr.readlines() + file_len = len(lines_list) + atom_num = eval(lines_list[0].strip()) + every_point_list = [] + for i in range(int(file_len/(atom_num+2))): + #bond(6,13) + coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split() + coord1 = [eval(coord1_list[j]) for j in range(1,4)] + coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split() + coord2 = [eval(coord2_list[j]) for j in range(1,4)] + length1 = math.sqrt(sum([(coord1[j]-coord2[j])**2 for j in range(3)])) + #P1 or P2 + coord3_list = lines_list[i*(atom_num+2)+atom3_num+1].strip().split() + coord3 = [eval(coord3_list[j]) for j in range(1,4)] + coord4_list = lines_list[i*(atom_num+2)+atom4_num+1].strip().split() + coord4 = [eval(coord4_list[j]) for j in range(1,4)] + length2 = math.sqrt(sum([(coord3[j]-coord4[j])**2 for j in range(3)])) + if length1 <= 5.0: + every_point_list.append(lines_list[i*(atom_num+2):(i+1)*(atom_num+2)]) + #print(i) + #print(every_point_list) + if length2 <= 1.58: + break + with open(traj_dele ,'w') as fw: + for chunk in every_point_list: + fw.writelines(chunk) + + +# In[ ]: + + + + From fc4dcbad4c912999bd88bf5e0cb7c99b73022a4b Mon Sep 17 00:00:00 2001 From: Laura-zj <64767132+Laura-zj@users.noreply.github.com> Date: Thu, 2 Sep 2021 16:20:44 +0800 Subject: [PATCH 5/9] Trajectories preparation_Step2 continue to unload --- .../Truncation/TDD_r2p_1_dele/ntraj1.xyz | 10032 ---------------- .../Truncation/TDD_r2p_1_dele/ntraj2.xyz | 9648 --------------- .../Truncation/TDD_r2p_1_dele/ntraj4.xyz | 4776 -------- .../Truncation/TDD_r2p_1_dele/ntraj5.xyz | 5568 --------- .../Truncation/Truncation.py | 45 - 5 files changed, 30069 deletions(-) delete mode 100644 scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj1.xyz delete mode 100644 scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj2.xyz delete mode 100644 scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj4.xyz delete mode 100644 scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj5.xyz delete mode 100644 scripts/TrajectoriesPreparation/Truncation/Truncation.py diff --git a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj1.xyz b/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj1.xyz deleted file mode 100644 index b604dd8..0000000 --- a/scripts/TrajectoriesPreparation/Truncation/TDD_r2p_1_dele/ntraj1.xyz +++ /dev/null @@ -1,10032 +0,0 @@ -22 --388.110752163 xinge runpoint 117 runisomer 10 353.621 -C 2.6558417 -0.7096572 0.2224233 -H 2.1696093 -1.3445350 1.1007851 -H 3.7913311 -0.9182223 0.3640941 -C 1.6659683 0.0512055 -1.6852623 -H 1.3307301 0.2346687 -2.7293579 -C 2.1040593 -1.0542077 -1.1347156 -H 1.8758160 -1.9418233 -1.4388767 -C 1.8535076 1.3246762 -0.8692299 -H 1.8168325 2.4090418 -1.2499776 -C 2.3864054 0.8768782 0.2861320 -H 2.4922946 1.5129516 1.2145937 -C -1.6313560 -0.1110845 1.7117413 -C -2.3395872 -1.1785959 1.1412920 -C -2.2165520 0.7498475 -0.2810284 -H -1.2875499 -0.2925022 2.7314328 -H -2.4388008 -2.2135358 1.6070948 -H -2.3629782 1.4828565 -1.1970034 -C -1.7247981 1.0216468 0.8650240 -H -1.3362114 1.9041826 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-0.6877314 -H -0.7706907 -0.2856448 2.5408662 -H -0.8980993 -2.1989778 1.0522707 -H -1.5404944 1.2938542 -1.4148088 -C -1.3142869 1.0222685 0.7996479 -H -1.1409316 2.0194855 1.0206371 -C -1.8338719 -0.8481377 -0.5930372 -H -1.7880194 -1.5415300 -1.6003532 -H -2.7756042 -0.6991260 0.0940727 -22 --388.089376110 xinge runpoint 83 runisomer 110 306.241 -C 1.7413675 -0.6729984 0.5690382 -H 1.3597048 -1.1179359 1.4478255 -H 2.6566183 -1.3484390 0.3637239 -C 0.2217231 0.3217171 -1.1572675 -H 0.2104046 0.3638536 -2.4378176 -C 0.5289892 -0.9885858 -0.3936021 -H 0.8326775 -1.7838238 -1.1649244 -C 1.4293219 1.2312170 -0.7324947 -H 1.4299060 2.2762895 -1.3302881 -C 2.0275854 0.7880137 0.2712121 -H 2.6805972 1.3373987 0.9139709 -C -0.9570125 0.0076889 1.4993618 -C -0.6349127 -1.1695816 0.4868059 -C -1.2519149 0.5859985 -0.7092557 -H -0.7740635 -0.2714674 2.5094951 -H -0.8870785 -2.1787804 1.0041184 -H -1.5363583 1.2566142 -1.3726198 -C -1.2988690 1.0190340 0.7955514 -H -1.1287687 1.9832264 1.0516116 -C -1.8300443 -0.8377377 -0.5819239 -H -1.7811743 -1.5910336 -1.6363834 -H -2.7764112 -0.6941647 0.0880029 diff --git a/scripts/TrajectoriesPreparation/Truncation/Truncation.py b/scripts/TrajectoriesPreparation/Truncation/Truncation.py deleted file mode 100644 index 649023f..0000000 --- a/scripts/TrajectoriesPreparation/Truncation/Truncation.py +++ /dev/null @@ -1,45 +0,0 @@ -import os -import math - -atom1_num = 6 -atom2_num = 13 -#bond(4,14) or bond(10,12) -atom3_num = 4 -atom4_num = 14 - -orign_path_start = '../Processing/TDD_r2p' -dele_path = './TDD_r2p_1_dele/' -for product in ['A/', 'B/']: - orign_path = orign_path_start + product - file_list = os.listdir(orign_path) - for file in file_list: - traj_file = orign_path + file - traj_dele = dele_path + file - #print(traj_file) - with open(traj_file,'r') as fr: - lines_list = fr.readlines() - file_len = len(lines_list) - atom_num = eval(lines_list[0].strip()) - every_point_list = [] - for i in range(int(file_len/(atom_num+2))): - #bond(6,13) - coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split() - coord1 = [eval(coord1_list[j]) for j in range(1,4)] - coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split() - coord2 = [eval(coord2_list[j]) for j in range(1,4)] - length1 = math.sqrt(sum([(coord1[j]-coord2[j])**2 for j in range(3)])) - #P1 or P2 - coord3_list = lines_list[i*(atom_num+2)+atom3_num+1].strip().split() - coord3 = [eval(coord3_list[j]) for j in range(1,4)] - coord4_list = lines_list[i*(atom_num+2)+atom4_num+1].strip().split() - coord4 = [eval(coord4_list[j]) for j in range(1,4)] - length2 = math.sqrt(sum([(coord3[j]-coord4[j])**2 for j in range(3)])) - if length1 <= 5.0: - every_point_list.append(lines_list[i*(atom_num+2):(i+1)*(atom_num+2)]) - #print(i) - #print(every_point_list) - if length2 <= 1.58: - break - with open(traj_dele ,'w') as fw: - for chunk in every_point_list: - fw.writelines(chunk) From 10177aa1e0ab78a01dd38fe03e938a544ab55a68 Mon Sep 17 00:00:00 2001 From: Laura-zj <64767132+Laura-zj@users.noreply.github.com> Date: Thu, 2 Sep 2021 18:47:31 +0800 Subject: [PATCH 6/9] Trajectories preparation_Step3 1.Trajectories of product A and B should be treated separately. 2.Update Subsection_QZ.py 3.Update new range of bond(4,14) length file--bond(4,14).xlsx based on the average interval bond length. --- .../Subsection/IRC_bond(4,14).xlsx | Bin 13217 -> 0 bytes .../Subsection/Subsection.py | 82 - .../Subsection/Subsection_QZ.py | 84 + .../2.768_2.636_bondlength.xyz | 720 + .../2.900_2.768_bondlength.xyz | 288 + .../dimerization-low-hp-C2-opt.pdb | 0 .../TDD_r2pA_Subsection/r_pA_combination.xyz | 8952 +++++ .../2.84_2.73_bondlength.xyz | 1296 - .../2.90_2.84_bondlength.xyz | 1416 - .../2.9_2.9_bondlength.xyz | 1416 - .../r_p_total_dele_P1.xyz | 30024 ---------------- .../Subsection/Untitled.ipynb | 305 - .../Subsection/bond(4,14).xlsx | Bin 0 -> 10788 bytes 13 files changed, 10044 insertions(+), 34539 deletions(-) delete mode 100644 scripts/TrajectoriesPreparation/Subsection/IRC_bond(4,14).xlsx delete mode 100644 scripts/TrajectoriesPreparation/Subsection/Subsection.py create mode 100644 scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py create mode 100644 scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.768_2.636_bondlength.xyz create mode 100644 scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.900_2.768_bondlength.xyz rename scripts/TrajectoriesPreparation/Subsection/{TDD_r2p_1_Subsection => TDD_r2pA_Subsection}/dimerization-low-hp-C2-opt.pdb (100%) create mode 100644 scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/r_pA_combination.xyz delete mode 100644 scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.84_2.73_bondlength.xyz delete mode 100644 scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.90_2.84_bondlength.xyz delete mode 100644 scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/2.9_2.9_bondlength.xyz delete mode 100644 scripts/TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/r_p_total_dele_P1.xyz delete mode 100644 scripts/TrajectoriesPreparation/Subsection/Untitled.ipynb create mode 100644 scripts/TrajectoriesPreparation/Subsection/bond(4,14).xlsx diff --git a/scripts/TrajectoriesPreparation/Subsection/IRC_bond(4,14).xlsx b/scripts/TrajectoriesPreparation/Subsection/IRC_bond(4,14).xlsx deleted file mode 100644 index 0215744bd7926d3eefb76d8222740949e84ab7c5..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 13217 zcmeIZg8N{@9y5a z?_coUp3ijm^mJACsq<9T=~GXuDZ{|x0^k9N00008Fh9$)HHHEJl3)P<8~`HpJ82hZ z4=ZO66D=QCD|aI{Zzo5}VpwQ~LI5=6{QoWghb>T@HlaGmfhl{Z@GQN_>HPWSl8XGd&r)^Ba z&pr%3q3tCgN&y+@pBLhiNN^IFn8aIu1Z26j4QlYnY)UFs6Wik9iv@4zt%7y1Hby#7 zD-Fs8N7wp)s_Oi}5*V*oz}%k0S+uuf^fUgo&8i3+OXatY?`8Z+4XCHdXs*!#ddyVr 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zs)MlAw;H9{P26hjIflsar4}?rinSz;@t~kU(dXZnulp|jiWK$%0?uUMy^`EpG+a_X zFL)RPq{wjQF#P#8`y#3yC=oK4J5-pn;HGLQS8w;p<+pFxzg*-$(J{19n^6RCp0U*o zj+-!re|93rA8ypaQWEM5Tzd*_FO!v9%bs-D;8>BjF|+d!o-RGp!Fh|HZ9sziEu zPT!@5^vvHQDHJp-gi`h2UxxT+|NV3OUtWz+Q~pl{|4G~ar{EvkOo)^G8;SeRg8xZn z{dd7`2%G8upV<0mJ%8pm{!7z2(5&LGoAiR2LRB| r3;_Hkx&B%FKV#y*iwm>;oA^H>q?$4uq;~-TWXLD@52iooAHV(|O(Col diff --git a/scripts/TrajectoriesPreparation/Subsection/Subsection.py b/scripts/TrajectoriesPreparation/Subsection/Subsection.py deleted file mode 100644 index 2ee3d77..0000000 --- a/scripts/TrajectoriesPreparation/Subsection/Subsection.py +++ /dev/null @@ -1,82 +0,0 @@ -#①combination - -import os -import math -rand_path = './TDD_r2p_1_Subsection/' -dele_path = '../Truncation/TDD_r2p_1_dele/' -file_list = os.listdir(dele_path) -dele_file= rand_path + 'r_p_total_dele_P1.xyz' -dele_list = [] -for file in file_list: - traj_dele = dele_path + file - with open(traj_dele,'r') as fr: - lines_list = fr.readlines() - file_len = len(lines_list) - atom_num = 22 - for i in range(int(file_len/(atom_num+2))): - dele_list.append(lines_list[i*(atom_num+2):(i+1)*(atom_num+2)]) -with open(dele_file ,'w+') as fw: - for chunk in dele_list: - fw.writelines(chunk) - -#②subsection -atom1_num = 4 -atom2_num = 14 - -bond_len_min = 2.84 -bond_len_max = 2.90 - - -lines_list = [] -every_point_list = [] -orign_path ='./TDD_r2p_1_Subsection/' -dele_path = './TDD_r2p_1_Subsection/' - -file_list = os.listdir(orign_path) -traj_file = orign_path + 'r_p_total_dele_P1.xyz' -traj_dele = dele_path + str(bond_len_max) + "_" + str(bond_len_min) + "_bondlength.xyz" - #print(traj_file) -with open(traj_file,'r') as fr: - for line in fr: - lines_list.append(line) - file_len = len(lines_list) - atom_num = eval(lines_list[0].strip()) - #print(atom_num) - for i in range(int(file_len/(atom_num+2))): - #print(i) - - #bond(6,13) - coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split() - #coord1 = [eval(coord1_list[1]),eval(coord1_list[2]),eval(coord1_list[3])] - coord1 = [eval(coord1_list[j]) for j in range(1,4)] - coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split() - #coord2 = [eval(coord2_list[1]),eval(coord2_list[2]),eval(coord2_list[3])] - coord2 = [eval(coord2_list[j]) for j in range(1,4)] - length1 = math.sqrt(sum([(coord1[j]-coord2[j])**2 for j in range(3)])) - #print(length1) - #P1 or P2 - #coord3_list = lines_list[i*(atom_num+2)+atom3_num+1].strip().split() - #coord3 = [eval(coord3_list[1]),eval(coord3_list[2]),eval(coord3_list[3])] - #coord4_list = lines_list[i*(atom_num+2)+atom4_num+1].strip().split() - #coord4 = [eval(coord4_list[1]),eval(coord4_list[2]),eval(coord4_list[3])] - #length2 = math.sqrt((coord3[0]-coord4[0])**2 + (coord3[1]-coord4[1])**2 + (coord3[2]-coord4[2])**2) - if length1 >= bond_len_min and length1 < bond_len_max : - every_point_list.append(lines_list[i*(atom_num+2):i*(atom_num+2)+atom_num+2]) - -with open(traj_dele ,'w') as fw: - for chunk in every_point_list: - fw.writelines(chunk) - -#③points calculation -orign_path = './TDD_r2p_1_Subsection/' -file_list = os.listdir(orign_path) -flag = 0 -traj_file= orign_path + str(bond_len_max) + "_" + str(bond_len_min) + "_bondlength.xyz" -with open(traj_file,'r') as fr: - lines_list = fr.readlines() - file_len = len(lines_list) - atom_num = eval(lines_list[0].strip()) - every_point_list = [] - for i in range(int(file_len/(atom_num+2))): - flag+=1 -print(flag) diff --git a/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py b/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py new file mode 100644 index 0000000..134796b --- /dev/null +++ b/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py @@ -0,0 +1,84 @@ +#!/usr/bin/env python +# coding: utf-8 + +# In[2]: + + +import os +import math + +#①combination +dele_path = '../Truncation/TDD_r2pA_dele/' +inpath = '../Truncation/TDD_r2pA_dele/' + +rand_path = './TDD_r2pA_Subsection/' +outpath = './TDD_r2pA_Subsection/' + +file_list = os.listdir(inpath) +combi_file= outpath + 'r_pA_combination.xyz' +combi_list = [] +for file in file_list: + filename = inpath + file + with open(filename,'r') as fr: + lines_list = fr.readlines() + file_len = len(lines_list) + atom_num = eval(lines_list[0].strip()) + for i in range(int(file_len/(atom_num+2))): + combi_list.append(lines_list[i*(atom_num+2):(i+1)*(atom_num+2)]) +with open(combi_file ,'w+') as fw: + for chunk in combi_list: + fw.writelines(chunk) + +#②subsection +#bond(4,14) or bond(10,12): selective bond that forms in product A or B +atom1_num = 4 +atom2_num = 14 +#range of bond length +bond_len_max = 2.900 +bond_len_min = 2.768 + + + +lines_list = [] +every_point_list = [] +sub_path = './TDD_r2pA_Subsection/' + +sub_file = sub_path + str(bond_len_max) + "_" + str(bond_len_min) + "_bondlength.xyz" + +with open(combi_file,'r') as fr: + for line in fr: + lines_list.append(line) + file_len = len(lines_list) + atom_num = eval(lines_list[0].strip()) + for i in range(int(file_len/(atom_num+2))): + #bond(4,14): selective bond that forms in product A or B + coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split() + coord1 = [eval(coord1_list[j]) for j in range(1,4)] + coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split() + coord2 = [eval(coord2_list[j]) for j in range(1,4)] + length1 = math.sqrt(sum([(coord1[j]-coord2[j])**2 for j in range(3)])) + + if length1 >= bond_len_min and length1 < bond_len_max : + every_point_list.append(lines_list[i*(atom_num+2):i*(atom_num+2)+atom_num+2]) + +with open(sub_file ,'w') as fw: + for chunk in every_point_list: + fw.writelines(chunk) + +#③points calculation +flag = 0 +with open(sub_file,'r') as fr: + lines_list = fr.readlines() + file_len = len(lines_list) + atom_num = eval(lines_list[0].strip()) + every_point_list = [] + for i in range(int(file_len/(atom_num+2))): + flag+=1 +print(flag) + + +# In[ ]: + + + + diff --git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.768_2.636_bondlength.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.768_2.636_bondlength.xyz new file mode 100644 index 0000000..52c76f5 --- /dev/null +++ b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.768_2.636_bondlength.xyz @@ -0,0 +1,720 @@ +22 +-388.046161641 xinge runpoint 32 runisomer 109 202.845 +C 1.7973310 -0.8100802 0.5349632 +H 1.9293880 -1.1739406 1.6081848 +H 2.8505069 -1.2559750 0.0830931 +C 0.6261850 0.2076681 -1.3093081 +H 0.4813606 -0.2926886 -2.4773124 +C 0.6299547 -1.0352303 -0.3626010 +H 0.8414002 -1.8108360 -0.9235169 +C 1.4684202 1.1883714 -0.7700972 +H 1.9547761 1.9187423 -1.2502522 +C 1.9541442 0.7176652 0.5311750 +H 2.6207009 1.5898919 0.9489215 +C -0.7351935 0.0880602 1.3126297 +C -0.6926474 -1.1336351 0.3900836 +C -1.9467811 0.7085747 -0.4484285 +H -0.2790269 0.1467758 2.2709687 +H -0.7673491 -2.1345323 0.8863412 +H -2.5560045 1.0786439 -1.2680013 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+-388.075120413 xinge runpoint 34 runisomer 109 271.793 +C 1.8122368 -0.8187805 0.5339089 +H 1.8746399 -1.1230748 1.5984968 +H 2.8170728 -1.1870110 0.0084131 +C 0.6125533 0.1864091 -1.3233288 +H 0.5227425 -0.2784913 -2.3276851 +C 0.6050061 -1.0150153 -0.3590247 +H 0.8229204 -1.9066583 -0.9260553 +C 1.4667229 1.1938900 -0.7669379 +H 2.0576131 2.0563537 -1.2350747 +C 1.9548503 0.7113712 0.5219330 +H 2.6043659 1.5777005 0.9314098 +C -0.7365722 0.0708427 1.3172877 +C -0.6811952 -1.1406048 0.4134405 +C -1.9177557 0.7062028 -0.4753965 +H -0.2739398 0.1510696 2.2914990 +H -0.7913029 -2.1396493 0.9175091 +H -2.6002057 1.1927607 -1.2417275 +C -1.3933321 1.1726197 0.6939509 +H -1.4191754 2.2021157 1.0833124 +C -1.8163862 -0.7762405 -0.4980676 +H -1.8053984 -1.0077303 -1.6531459 +H -2.6899146 -1.3868724 -0.1347971 +22 +-388.084714439 xinge runpoint 35 runisomer 109 295.54 +C 1.8243081 -0.8210744 0.5348279 +H 1.8373133 -1.1069241 1.5827932 +H 2.7700086 -1.1469214 -0.0163195 +C 0.6069802 0.1742145 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xinge runpoint 17 runisomer 12 255.258 +C 1.8570106 -0.6700044 0.5054345 +H 1.7977698 -1.1263280 1.6158150 +H 2.7958242 -1.2265984 0.4205901 +C 0.7501318 0.0002916 -1.3566801 +H 0.1106180 0.0360664 -2.2225567 +C 0.8547434 -1.1275404 -0.5128621 +H 0.7888248 -2.1471492 -1.2099212 +C 1.3422595 1.2012269 -0.8322842 +H 1.4739363 2.2564972 -1.1406151 +C 1.9907755 0.8278436 0.4050905 +H 2.4720464 1.5263284 1.1207816 +C -0.8913323 -0.0170980 1.4082763 +C -0.9101321 -1.1503033 0.6108740 +C -1.6867165 0.7708919 -0.4726648 +H -0.3323805 0.1262968 2.4128328 +H -1.0396219 -2.1265591 1.0566518 +H -1.9713257 1.3902885 -1.2887235 +C -1.4283694 1.0840378 0.8048213 +H -1.5560446 2.0832329 1.2770661 +C -1.8668881 -0.6662058 -0.5874341 +H -1.6814112 -1.1889554 -1.5067461 +H -2.9956768 -1.0034144 -0.2087919 +22 +-388.052751798 xinge runpoint 16 runisomer 12 220.367 +C 1.8619018 -0.6724706 0.5060056 +H 1.7786912 -1.0986209 1.5518039 +H 2.8304637 -1.2024026 0.4462084 +C 0.7482094 -0.0072172 -1.3584442 +H 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--git a/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.900_2.768_bondlength.xyz b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.900_2.768_bondlength.xyz new file mode 100644 index 0000000..5743a9d --- /dev/null +++ b/scripts/TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/2.900_2.768_bondlength.xyz @@ -0,0 +1,288 @@ +22 +-388.090057846 xinge runpoint 25 runisomer 109 311.248 +C 1.8359853 -0.7579237 0.5897253 +H 1.7228475 -1.3278769 1.5165520 +H 2.6612859 -1.3065242 0.2329521 +C 0.6730124 0.1959290 -1.3195539 +H 0.4197930 0.2769204 -2.2426923 +C 0.7051607 -1.0460097 -0.3995043 +H 0.8477783 -1.9907132 -1.1498485 +C 1.4757883 1.1068622 -0.7411332 +H 1.7284429 2.0642001 -1.4848930 +C 1.9320389 0.7681236 0.5001203 +H 2.6342788 1.2296287 1.2231563 +C -0.7014003 0.1118158 1.3125638 +C -0.7230096 -1.0864836 0.3631510 +C -2.0391672 0.6758027 -0.4164971 +H -0.2583402 0.1332094 2.3042283 +H -0.7422128 -2.0768275 0.8391604 +H -2.4938179 1.1415637 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241.864 +C 1.8677150 -0.8342461 0.4791977 +H 1.7847025 -1.4334296 1.4478966 +H 3.0437975 -1.1870751 0.1053899 +C 0.9259535 0.0903097 -1.3993141 +H 1.2894314 0.1250284 -2.6980751 +C 0.9344951 -1.0766520 -0.6817699 +H 0.9111047 -2.1050543 -1.0896414 +C 1.3409059 1.1839269 -0.6240517 +H 1.3077821 2.1742980 -1.1081833 +C 1.8405834 0.6448709 0.5867600 +H 2.3111600 1.1816003 1.2975902 +C -0.7064650 0.1612782 1.2936451 +C -0.8008010 -1.0196193 0.5721760 +C -2.1142214 0.7423717 -0.3926622 +H -0.0616434 0.1606442 2.1964040 +H -0.7650047 -2.0265712 0.9125984 +H -2.6946026 1.2268175 -1.1829999 +C -1.4465069 1.2324912 0.5995560 +H -1.5302784 2.2273506 1.0263968 +C -1.9153563 -0.8069437 -0.4112217 +H -1.9450952 -1.2368624 -1.2834487 +H -2.7739105 -1.2763560 0.1109872 +22 +-388.068260838 xinge runpoint 15 runisomer 109 257.2 +C 1.8714070 -0.8386387 0.4892336 +H 1.7243620 -1.4446169 1.4679802 +H 3.0218756 -1.2008716 0.0729440 +C 0.9249581 0.0893713 -1.3936381 +H 1.2759739 0.1564157 -2.6703179 +C 0.9287045 -1.0704239 -0.6736038 +H 0.9253158 -2.0279472 -1.0606657 +C 1.3320310 1.1928348 -0.6420534 +H 1.3348652 2.1072911 -1.0978142 +C 1.8473175 0.6475603 0.5828974 +H 2.3255567 1.1626384 1.3397745 +C -0.7055613 0.1506739 1.2882473 +C -0.7997741 -1.0223436 0.5609895 +C -2.1132892 0.7303493 -0.3898695 +H -0.0485742 0.1770202 2.1846459 +H -0.7929846 -2.0347658 0.8986641 +H -2.6712221 1.2215542 -1.1802735 +C -1.4454812 1.2401356 0.5949092 +H -1.5148514 2.2067999 1.0590172 +C -1.9095636 -0.8030159 -0.4039630 +H -1.9292838 -1.2479822 -1.2733870 +H -2.8265377 -1.2298422 0.1034495 +22 +-388.082394113 xinge runpoint 14 runisomer 109 291.458 +C 1.8768722 -0.8441595 0.4995932 +H 1.6651454 -1.4456875 1.4734147 +H 2.9726992 -1.2054416 0.0500410 +C 0.9251280 0.0888212 -1.3926108 +H 1.2410748 0.1843012 -2.6075705 +C 0.9235229 -1.0641268 -0.6640417 +H 0.9369168 -1.9691599 -1.0430948 +C 1.3245798 1.1987801 -0.6574920 +H 1.3640781 2.0668690 -1.0907731 +C 1.8528499 0.6508718 0.5767125 +H 2.3480983 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2.6822601 -1.1930149 0.0444288 +C 0.9312087 0.0919001 -1.4109839 +H 0.9453909 0.2440591 -2.3306215 +C 0.9063018 -1.0284589 -0.6085499 +H 0.9534593 -2.0752921 -1.1464555 +C 1.3137176 1.1859598 -0.6803802 +H 1.5005495 2.2702664 -1.1594845 +C 1.8734659 0.6776683 0.5505103 +H 2.3752948 1.1299389 1.5185969 +C -0.6921128 0.1106227 1.2692101 +C -0.8018718 -1.0420601 0.5030752 +C -2.1138481 0.6579319 -0.4068413 +H -0.0852536 0.3079032 2.1165475 +H -0.8042859 -2.0769887 0.9041924 +H -2.6279276 1.2217850 -1.1727588 +C -1.4191754 1.2625271 0.6145270 +H -1.4292800 2.2143786 1.1592756 +C -1.9150813 -0.7708999 -0.3601683 +H -1.8106549 -1.3826997 -1.4631981 +H -2.9508772 -0.9908848 0.0250310 +22 +-388.063974756 xinge runpoint 9 runisomer 109 243.092 +C 1.8937621 -0.8674438 0.5489819 +H 1.4762133 -1.3500455 1.3695781 +H 2.6767896 -1.2166022 0.0312238 +C 0.9323238 0.0924418 -1.4077295 +H 0.8484353 0.2590389 -2.4143260 +C 0.9020071 -1.0242280 -0.5950089 +H 0.9480588 -2.1014721 -1.1721502 +C 1.3175991 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runisomer 109 253.059 +C 1.8629285 -0.8437175 0.5652300 +H 1.4389763 -1.3551263 1.4727817 +H 2.8432670 -1.3756435 0.0112359 +C 0.9286394 0.0994387 -1.4124887 +H 0.4381951 0.2403200 -2.6883458 +C 0.8801553 -1.0423989 -0.5605025 +H 0.8874694 -1.9798204 -1.1261877 +C 1.3630040 1.1965626 -0.6622984 +H 1.5317139 2.1864200 -1.0152245 +C 1.8988343 0.7170769 0.5322761 +H 2.2588166 1.1719554 1.3584578 +C -0.6775854 0.1171230 1.2545220 +C -0.7994718 -1.0764135 0.4729066 +C -2.0928740 0.6497733 -0.4342360 +H -0.1244205 0.3677153 2.1807832 +H -0.6598726 -2.0307156 0.9342611 +H -2.6977448 1.1756593 -1.1711509 +C -1.3837364 1.2273336 0.6619312 +H -1.3735602 2.2439091 1.0587050 +C -1.9628795 -0.7767079 -0.3971062 +H -1.7943074 -1.2202299 -1.2438226 +H -2.9509918 -1.0025749 -0.0121298 +22 +-388.080622853 xinge runpoint 4 runisomer 109 290.648 +C 1.8555431 -0.8358023 0.5637600 +H 1.4557804 -1.3575769 1.5089273 +H 2.8609622 -1.3947437 0.0510900 +C 0.9236757 0.1026812 -1.4220429 +H 0.3619034 0.2146570 -2.6623344 +C 0.8730474 -1.0518647 -0.5568998 +H 0.8649417 -1.9243150 -1.0885610 +C 1.3798488 1.2019159 -0.6561003 +H 1.5165843 2.1318534 -0.9657691 +C 1.9008261 0.7193958 0.5254204 +H 2.2609137 1.2341056 1.3704842 +C -0.6740800 0.1236703 1.2540138 +C -0.7976774 -1.0805586 0.4712150 +C -2.0849268 0.6599906 -0.4377868 +H -0.1367782 0.3543535 2.1893439 +H -0.6262446 -2.0347896 0.9448224 +H -2.7137049 1.1583601 -1.1628325 +C -1.3787468 1.2134391 0.6691026 +H -1.3654598 2.2395010 1.0191332 +C -1.9731077 -0.7798070 -0.4059581 +H -1.7999686 -1.2098612 -1.2608718 +H -2.9693707 -1.0491498 0.0005823 +22 +-388.108532913 xinge runpoint 3 runisomer 109 359.207 +C 1.8490005 -0.8284579 0.5613472 +H 1.4861494 -1.3516649 1.5342580 +H 2.8587512 -1.3986633 0.1096146 +C 0.9167922 0.1062779 -1.4339564 +H 0.3042647 0.1842320 -2.5957067 +C 0.8652098 -1.0594162 -0.5539727 +H 0.8403994 -1.8960823 -1.0601841 +C 1.3973527 1.2035216 -0.6491093 +H 1.5024666 2.1186666 -0.9294382 +C 1.9023076 0.7200053 0.5188090 +H 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-1.1306551 1.5610922 +H 2.8169585 -1.2377956 0.5597936 +C 0.8691870 0.1218570 -1.4620477 +H -0.1089683 0.0519630 -2.1323992 +C 0.7940428 -1.0577409 -0.5550810 +H 0.6782002 -2.1782324 -1.0172235 +C 1.5004198 1.1795225 -0.6521959 +H 1.4101414 2.3601760 -0.8306276 +C 1.9305685 0.7185074 0.5467662 +H 2.2440085 1.4535247 1.1662349 +C -0.6340323 0.1460098 1.2778283 +C -0.7640625 -1.0730499 0.4890511 +C -2.0133945 0.7527705 -0.4454634 +H -0.1816339 0.1114188 2.2769362 +H -0.5571365 -2.0113406 0.9571951 +H -2.7848666 1.2284294 -1.0500707 +C -1.3814511 1.1174192 0.6621089 +H -1.2790230 2.1881099 0.8056225 +C -2.0481027 -0.8347394 -0.4735393 +H -1.9845405 -1.2236431 -1.5403928 +H -2.8120057 -1.4279064 -0.0129268 +22 +-388.065853229 xinge runpoint 7 runisomer 109 248.722 +C 1.8132715 -0.7730910 0.5507415 +H 1.7022888 -1.1028865 1.5980500 +H 2.8804368 -1.2310110 0.5678814 +C 0.8656003 0.1209762 -1.4510296 +H -0.2000307 0.0681180 -2.1516715 +C 0.7831073 -1.0605552 -0.5605806 +H 0.6716171 -2.1413535 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runisomer 12 298.824 +C 1.8964393 -0.6886986 0.5108573 +H 1.5796335 -0.9902639 1.4504863 +H 2.9632864 -1.0712676 0.4249301 +C 0.7301863 -0.0155520 -1.3667816 +H 0.0504970 0.1280067 -2.2178642 +C 0.7931270 -1.1397902 -0.5037256 +H 0.8357649 -2.0306481 -1.1398725 +C 1.3365872 1.2492115 -0.7128827 +H 1.3914973 2.0599708 -1.4997414 +C 1.9852341 0.8394513 0.3836350 +H 2.5476102 1.3451851 1.1924589 +C -0.8448818 0.0002283 1.4307697 +C -0.9422394 -1.1349038 0.5704954 +C -1.6847226 0.7704415 -0.4905240 +H -0.3040872 0.1015176 2.3420312 +H -1.0982745 -2.1822660 0.8699618 +H -1.9237416 1.4821311 -1.2969865 +C -1.3805689 1.1067530 0.7857188 +H -1.5093660 2.1744236 1.2097012 +C -1.8814647 -0.7453658 -0.5713572 +H -1.6579109 -1.2539663 -1.5377915 +H -2.9667845 -1.0278317 -0.2283419 +22 +-388.041457486 xinge runpoint 11 runisomer 12 191.765 +C 1.9081159 -0.6924220 0.5081114 +H 1.5064191 -0.9827269 1.5045227 +H 2.9760548 -1.0354472 0.3992354 +C 0.7234588 -0.0116419 -1.3673615 +H 0.0639510 0.1332119 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a/scripts/TrajectoriesPreparation/Subsection/Untitled.ipynb +++ /dev/null @@ -1,305 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 6, - "metadata": { - "ExecuteTime": { - "end_time": "2021-07-13T02:47:43.349572Z", - "start_time": "2021-07-13T02:47:43.321622Z" - } - }, - "outputs": [], - "source": [ - "rand_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", - "dele_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Truncation/TDD_r2p_1_dele/'\n", - "file_list = os.listdir(dele_path)\n", - "dele_file= rand_path + 'r_p_total_dele_P1.xyz'\n", - "dele_list = []\n", - "for file in file_list:\n", - " traj_dele = dele_path + file\n", - " with open(traj_dele,'r') as fr:\n", - " lines_list = fr.readlines()\n", - " file_len = len(lines_list)\n", - " atom_num = 22\n", - " for i in range(int(file_len/(atom_num+2))): \n", - " dele_list.append(lines_list[i*(atom_num+2):i*(atom_num+2)+atom_num+2])\n", - "with open(dele_file ,'w+') as fw:\n", - " for j in range(len(dele_list)):\n", - " fw.writelines(dele_list[j]) " - ] - }, - { - "cell_type": "code", - "execution_count": 12, - "metadata": { - "ExecuteTime": { - "end_time": "2021-07-13T02:55:58.558207Z", - "start_time": "2021-07-13T02:55:58.503340Z" - } - }, - "outputs": [], - "source": [ - "import os\n", - "import math\n", - "atom1_num = 4\n", - "atom2_num = 14\n", - "lines_list = []\n", - "every_point_list = []\n", - "orign_path ='K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", - "dele_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", - "#orign_path = 'C:/Users/Yuan/Desktop/test/yeah/dele'\n", - "#dele_path = 'C:/Users/Yuan/Desktop/test/yeah/P2_10-12_dele_total'\n", - "file_list = os.listdir(orign_path)\n", - "traj_file = orign_path + 'r_p_total_dele_P1.xyz'\n", - "traj_dele = dele_path + \"2.84_2.73_bondlength.xyz\"\n", - " #print(traj_file)\n", - "with open(traj_file,'r') as fr:\n", - " for line in fr:\n", - " lines_list.append(line)\n", - " file_len = len(lines_list)\n", - " atom_num = eval(lines_list[0].strip())\n", - " #print(atom_num)\n", - " for i in range(int(file_len/(atom_num+2))): \n", - " #print(i)\n", - " \n", - " #bond(6,13)\n", - " coord1_list = lines_list[i*(atom_num+2)+atom1_num+1].strip().split()\n", - " coord1 = [eval(coord1_list[1]),eval(coord1_list[2]),eval(coord1_list[3])]\n", - " coord2_list = lines_list[i*(atom_num+2)+atom2_num+1].strip().split()\n", - " coord2 = [eval(coord2_list[1]),eval(coord2_list[2]),eval(coord2_list[3])]\n", - " length1 = math.sqrt((coord1[0]-coord2[0])**2 + (coord1[1]-coord2[1])**2 + (coord1[2]-coord2[2])**2)\n", - " #print(length1)\n", - " #P1 or P2\n", - " #coord3_list = lines_list[i*(atom_num+2)+atom3_num+1].strip().split()\n", - " #coord3 = [eval(coord3_list[1]),eval(coord3_list[2]),eval(coord3_list[3])]\n", - " #coord4_list = lines_list[i*(atom_num+2)+atom4_num+1].strip().split()\n", - " #coord4 = [eval(coord4_list[1]),eval(coord4_list[2]),eval(coord4_list[3])]\n", - " #length2 = math.sqrt((coord3[0]-coord4[0])**2 + (coord3[1]-coord4[1])**2 + (coord3[2]-coord4[2])**2)\n", - " if length1 >= 2.73 and length1 < 2.84 :\n", - " every_point_list.append(lines_list[i*(atom_num+2):i*(atom_num+2)+atom_num+2])\n", - "\n", - "with open(traj_dele ,'w') as fw:\n", - " for j in range(len( every_point_list)):\n", - " fw.writelines(every_point_list[j]) \n" - ] - }, - { - "cell_type": "code", - "execution_count": 13, - "metadata": { - "ExecuteTime": { - "end_time": "2021-07-13T02:58:56.423183Z", - "start_time": "2021-07-13T02:58:56.414205Z" - }, - "scrolled": true - }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "6\n" - ] - } - ], - "source": [ - "#统计一共有多少个点(看文件夹下的分文件--分文件汇总)\n", - "orign_path ='K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", - "#orign_path = 'C:/Users/Yuan/Desktop/test/yeah/dele'\n", - "#dele_path = 'C:/Users/Yuan/Desktop/test/yeah/P2_10-12_dele_total'\n", - "file_list = os.listdir(orign_path)\n", - "flag = 0\n", - "traj_file= orign_path + '2.90_2.84_bondlength.xyz'\n", - "with open(traj_file,'r') as fr:\n", - " lines_list = fr.readlines()\n", - " file_len = len(lines_list)\n", - " atom_num = eval(lines_list[0].strip())\n", - " every_point_list = []\n", - " for i in range(int(file_len/(atom_num+2))): \n", - " flag+=1\n", - "print(flag)" - ] - }, - { - "cell_type": "code", - "execution_count": 17, - "metadata": { - "ExecuteTime": { - "end_time": "2021-07-13T06:20:54.079628Z", - "start_time": "2021-07-13T06:20:54.045696Z" - } - }, - "outputs": [], - "source": [ - "#⑤xyz2xtc\n", - "from __future__ import print_function\n", - "import mdtraj as md\n", - "import matplotlib.pyplot as plt\n", - "plt.switch_backend('agg')\n", - "from matplotlib.colors import colorConverter\n", - "from sklearn.decomposition import PCA\n", - "from itertools import combinations\n", - "from msmbuilder.cluster import MiniBatchKMedoids\n", - "import numpy as np\n", - "traj_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", - "top_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Trajectories preparation/Subsection/TDD_r2p_1_Subsection/'\n", - "anal_path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Parent analysis/'\n", - "\n", - "traj_origin = md.load(traj_path + '2.90_2.84_bondlength.xyz', top = top_path +'./dimerization-low-hp-C2-opt.pdb') \n", - "traj_origin[0:10000:1].save_xtc(anal_path + '2.90_2.84_bondlength.xtc')" - ] - }, - { - "cell_type": "code", - "execution_count": 19, - "metadata": { - "ExecuteTime": { - "end_time": "2021-07-13T06:28:25.517446Z", - "start_time": "2021-07-13T06:28:25.480784Z" - }, - "run_control": { - "marked": true - } - }, - "outputs": [], - "source": [ - "import os\n", - "import pandas as pd\n", - "from glob import glob\n", - "def Total_Entropy(filename):\n", - " total = []\n", - " with open (filename,'r') as fr:\n", - " line_list = fr.readlines()\n", - " for line in line_list:\n", - " words = line.split()\n", - " #print(words)\n", - " if words[0] == 'TOTAL' and words[1] == 'CONFIGURATIONAL':\n", - " words[4]= float(words[4])\n", - " file = filename.split('\\\\')\n", - " #total_entropy = '%s\\t%s\\t%s\\t%s : %.2f'%(file[1],words[0],words[1],words[2],words[4])\n", - " total_entropy = '%s\\t : %.2f'%(file[1],words[4])\n", - " #print(total_entropy)\n", - " MI_tatal_entropy = path + 'MI_tatal_entropy.txt'\n", - " \n", - "path = 'K:/project/Quantify_entropic_intermediate/Introduction_workflow/Parent analysis/PARENT-master/total_ouputs/'\n", - "\n", - "for filename in glob(path+'\\\\*.txt'):\n", - " Total_Entropy(filename) \n", - "\n", - "D1_D2_conf_file = path + 'D1_D2_conf.txt'\n", - "file_list = os.listdir(path)\n", - "for file in file_list:\n", - " D2_MI_total = 0\n", - " D1_entropy_total = 0\n", - " conf_entropy_total = 0\n", - " filename = path + '\\\\'+file\n", - " with open (filename,'r') as fr:\n", - " line_list = fr.readlines()\n", - " for line in line_list:\n", - " words = line.split()\n", - " #print(words)\n", - " if words[1] == '1D' :\n", - " D1_entropy= float(words[5])\n", - " D1_entropy_total = D1_entropy + D1_entropy_total\n", - " if words[1] == '2D' and words[3] =='MUTUAL':\n", - " D2_MI= float(words[6])\n", - " D2_MI_total = D2_MI + D2_MI_total\n", - " file = filename.split('\\\\')\n", - " if words[1] == 'CONFIGURATIONAL':\n", - " conf_entropy= float(words[4])\n", - " conf_entropy_total = conf_entropy + conf_entropy_total\n", - " #total_entropy = '%s\\t%s\\t%s\\t%s : %.2f'%(file[1],words[0],words[1],words[2],words[4])\n", - " D1_D2_conf_total = \"%s D1_entropy_total %.2f D2_MI_total %.2f conf_entropy_total %.2f\" %(file[1],float(D1_entropy_total),float(D2_MI_total),float(conf_entropy_total))\n", - " with open (D1_D2_conf_file,'a') as fw:\n", - " fw.writelines(D1_D2_conf_total)\n", - " fw.writelines('\\n') \n", - "title = []\n", - "D1_entropy = []\n", - "D2_MI = []\n", - "conf_entropy = []\n", - "with open (D1_D2_conf_file,'r') as fr:\n", - " line_list = fr.readlines()\n", - " for line in line_list:\n", - " words = line.split()\n", - " title.append(words[0])\n", - " D1_entropy.append(words[2])\n", - " D2_MI.append(words[4])\n", - " conf_entropy.append(words[6])\n", - "data = {\"total_outputs\":title,\"D1_entropy\": D1_entropy,\"D2_MI\": D2_MI,\"conf_entropy\":conf_entropy}\n", - "f1 = pd.DataFrame(data,columns = [\"total_outputs\",\"D1_entropy\",\"D2_MI\",\"conf_entropy\"]) \n", - "f1.to_excel(path + 'total_outputs.xls',sheet_name='data',index=None) " - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.6.8" - }, - "toc": { - "base_numbering": 1, - "nav_menu": {}, - "number_sections": true, - "sideBar": true, - "skip_h1_title": false, - "title_cell": "Table of Contents", - "title_sidebar": "Contents", - "toc_cell": false, - "toc_position": {}, - "toc_section_display": true, - "toc_window_display": false - }, - "varInspector": { - "cols": { - "lenName": 16, - "lenType": 16, - "lenVar": 40 - }, - "kernels_config": { - "python": { - "delete_cmd_postfix": "", - 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13 + .../dimerization-low-hp-C2-opt.mol2 | 53 ++++ .../dimerization-low-hp-C2-opt.pdb | 48 ++++ .../dimerization-low-hp-C2-opt.prmtop | 249 +++++++++++++++++ .../dimerization-low-hp-C2-opt.top | 257 ++++++++++++++++++ 8 files changed, 690 insertions(+) create mode 100644 scripts/TopPreparation/dimerization-low-hp-C2-opt.frcmod create mode 100644 scripts/TopPreparation/dimerization-low-hp-C2-opt.gjf create mode 100644 scripts/TopPreparation/dimerization-low-hp-C2-opt.gro create mode 100644 scripts/TopPreparation/dimerization-low-hp-C2-opt.inpcrd create mode 100644 scripts/TopPreparation/dimerization-low-hp-C2-opt.mol2 create mode 100644 scripts/TopPreparation/dimerization-low-hp-C2-opt.pdb create mode 100644 scripts/TopPreparation/dimerization-low-hp-C2-opt.prmtop create mode 100644 scripts/TopPreparation/dimerization-low-hp-C2-opt.top diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.frcmod b/scripts/TopPreparation/dimerization-low-hp-C2-opt.frcmod new file mode 100644 index 0000000..c60366e --- /dev/null +++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.frcmod @@ -0,0 +1,15 @@ +Remark line goes here +MASS + +BOND + +ANGLE + +DIHE + +IMPROPER + +NONBON + + + diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.gjf b/scripts/TopPreparation/dimerization-low-hp-C2-opt.gjf new file mode 100644 index 0000000..80ac42f --- /dev/null +++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.gjf @@ -0,0 +1,30 @@ +%nprocshared=8 +%mem=6GB +#p freq=hpmodes b3lyp/6-31g(d) g09def + +Int + +0 1 + C -0.49104523 -1.88782400 -0.79971003 + H -1.46415007 -1.70591987 -1.26606332 + H -0.11440829 -2.84485010 -1.20032385 + C 1.36380971 -0.75884826 0.11186640 + H 2.34228177 -0.30175542 0.18958064 + C 0.55680603 -0.80783521 -1.05296582 + H 0.99977632 -0.70956136 -2.04217071 + C 0.66565830 -1.40084505 1.17297026 + H 0.98709901 -1.40039403 2.21011235 + C -0.50129566 -1.94287188 0.70449097 + H -1.23837392 -2.48169271 1.28937081 + C -1.36380971 0.75884826 0.11186640 + C -0.55680603 0.80783521 -1.05296582 + C 0.50129566 1.94287188 0.70449097 + H -2.34228177 0.30175542 0.18958064 + H -0.99977632 0.70956136 -2.04217071 + H 1.23837392 2.48169271 1.28937081 + C -0.66565830 1.40084505 1.17297026 + H -0.98709901 1.40039403 2.21011235 + C 0.49104523 1.88782400 -0.79971003 + H 1.46415007 1.70591987 -1.26606332 + H 0.11440829 2.84485010 -1.20032385 + diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.gro b/scripts/TopPreparation/dimerization-low-hp-C2-opt.gro new file mode 100644 index 0000000..16682c3 --- /dev/null +++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.gro @@ -0,0 +1,25 @@ +242_GMX.gro created by acpype (Rev: 0) on Thu Jun 4 09:18:35 2020 + 22 + 1 242 C 1 -0.000 0.195 -0.080 + 1 242 H 2 0.099 0.202 -0.127 + 1 242 H 3 -0.061 0.278 -0.120 + 1 242 C 4 -0.151 0.039 0.011 + 1 242 H 5 -0.234 -0.030 0.019 + 1 242 C 6 -0.074 0.064 -0.105 + 1 242 H 7 -0.115 0.043 -0.204 + 1 242 C 8 -0.099 0.119 0.117 + 1 242 H 9 -0.130 0.111 0.221 + 1 242 C 10 0.000 0.200 0.070 + 1 242 H 11 0.058 0.271 0.129 + 1 242 C 12 0.151 -0.039 0.011 + 1 242 C 13 0.074 -0.064 -0.105 + 1 242 C 14 -0.000 -0.200 0.070 + 1 242 H 15 0.234 0.030 0.019 + 1 242 H 16 0.115 -0.043 -0.204 + 1 242 H 17 -0.058 -0.271 0.129 + 1 242 C 18 0.099 -0.119 0.117 + 1 242 H 19 0.130 -0.111 0.221 + 1 242 C 20 0.000 -0.195 -0.080 + 1 242 H 21 -0.099 -0.202 -0.127 + 1 242 H 22 0.061 -0.278 -0.120 + 0.46806 0.55612 0.42522 diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.inpcrd b/scripts/TopPreparation/dimerization-low-hp-C2-opt.inpcrd new file mode 100644 index 0000000..35c90b5 --- /dev/null +++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.inpcrd @@ -0,0 +1,13 @@ +-388.171242 + 22 + -0.0001000 1.9488000 -0.8013000 0.9861000 2.0175000 -1.2706000 + -0.6064000 2.7806000 -1.1997000 -1.5083000 0.3879000 0.1144000 + -2.3403000 -0.3004000 0.1936000 -0.7421000 0.6389000 -1.0529000 + -1.1492000 0.4328000 -2.0410000 -0.9933000 1.1861000 1.1734000 + -1.3022000 1.1053000 2.2112000 0.0001000 2.0032000 0.7030000 + 0.5790000 2.7100000 1.2869000 1.5083000 -0.3879000 0.1144000 + 0.7421000 -0.6389000 -1.0529000 -0.0001000 -2.0032000 0.7030000 + 2.3403000 0.3004000 0.1936000 1.1492000 -0.4328000 -2.0410000 + -0.5790000 -2.7100000 1.2869000 0.9933000 -1.1861000 1.1734000 + 1.3022000 -1.1053000 2.2112000 0.0001000 -1.9488000 -0.8013000 + -0.9861000 -2.0175000 -1.2706000 0.6064000 -2.7806000 -1.1997000 diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.mol2 b/scripts/TopPreparation/dimerization-low-hp-C2-opt.mol2 new file mode 100644 index 0000000..a988aee --- /dev/null +++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.mol2 @@ -0,0 +1,53 @@ +@MOLECULE +-388.171242 xinge runpoint 1 runisomer 10 + 22 23 0 0 0 +SMALL +GASTEIGER + +@ATOM + 1 C -0.0001 1.9488 -0.8013 c3 1 UNL1 -0.0311 + 2 H 0.9861 2.0175 -1.2706 hc 1 UNL1 0.0310 + 3 H -0.6064 2.7806 -1.1997 hc 1 UNL1 0.0310 + 4 C -1.5083 0.3879 0.1144 c3 1 UNL1 -0.0130 + 5 H -2.3403 -0.3004 0.1936 hc 1 UNL1 0.0352 + 6 C -0.7421 0.6389 -1.0529 c3 1 UNL1 -0.0271 + 7 H -1.1492 0.4328 -2.0410 hc 1 UNL1 0.0312 + 8 C -0.9933 1.1861 1.1734 c2 1 UNL1 -0.0840 + 9 H -1.3022 1.1053 2.2112 hc 1 UNL1 0.0572 + 10 C 0.0001 2.0032 0.7030 c2 1 UNL1 -0.0874 + 11 H 0.5790 2.7100 1.2869 hc 1 UNL1 0.0569 + 12 C 1.5083 -0.3879 0.1144 c3 1 UNL1 -0.0130 + 13 C 0.7421 -0.6389 -1.0529 c3 1 UNL1 -0.0271 + 14 C -0.0001 -2.0032 0.7030 c2 1 UNL1 -0.0874 + 15 H 2.3403 0.3004 0.1936 hc 1 UNL1 0.0352 + 16 H 1.1492 -0.4328 -2.0410 hc 1 UNL1 0.0312 + 17 H -0.5790 -2.7100 1.2869 hc 1 UNL1 0.0569 + 18 C 0.9933 -1.1861 1.1734 c2 1 UNL1 -0.0840 + 19 H 1.3022 -1.1053 2.2112 hc 1 UNL1 0.0572 + 20 C 0.0001 -1.9488 -0.8013 c3 1 UNL1 -0.0311 + 21 H -0.9861 -2.0175 -1.2706 hc 1 UNL1 0.0310 + 22 H 0.6064 -2.7806 -1.1997 hc 1 UNL1 0.0310 +@BOND + 1 7 6 1 + 2 16 13 1 + 3 2 1 1 + 4 21 20 1 + 5 3 1 1 + 6 22 20 1 + 7 6 13 1 + 8 6 1 1 + 9 6 4 1 + 10 13 20 1 + 11 13 12 1 + 12 1 10 1 + 13 20 14 1 + 14 4 5 1 + 15 4 8 1 + 16 12 15 1 + 17 12 18 1 + 18 10 8 2 + 19 10 11 1 + 20 14 18 2 + 21 14 17 1 + 22 8 9 1 + 23 18 19 1 diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.pdb b/scripts/TopPreparation/dimerization-low-hp-C2-opt.pdb new file mode 100644 index 0000000..b4ff9d6 --- /dev/null +++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.pdb @@ -0,0 +1,48 @@ +COMPND -388.171242 xinge runpoint 1 runisomer 10 +AUTHOR GENERATED BY OPEN BABEL 2.4.1 +HETATM 1 C UNL 1 -0.000 1.949 -0.801 1.00 0.00 C +HETATM 2 H UNL 1 0.986 2.018 -1.271 1.00 0.00 H +HETATM 3 H UNL 1 -0.606 2.781 -1.200 1.00 0.00 H +HETATM 4 C UNL 1 -1.508 0.388 0.114 1.00 0.00 C +HETATM 5 H UNL 1 -2.340 -0.300 0.194 1.00 0.00 H +HETATM 6 C UNL 1 -0.742 0.639 -1.053 1.00 0.00 C +HETATM 7 H UNL 1 -1.149 0.433 -2.041 1.00 0.00 H +HETATM 8 C UNL 1 -0.993 1.186 1.173 1.00 0.00 C +HETATM 9 H UNL 1 -1.302 1.105 2.211 1.00 0.00 H +HETATM 10 C UNL 1 0.000 2.003 0.703 1.00 0.00 C +HETATM 11 H UNL 1 0.579 2.710 1.287 1.00 0.00 H +HETATM 12 C UNL 1 1.508 -0.388 0.114 1.00 0.00 C +HETATM 13 C UNL 1 0.742 -0.639 -1.053 1.00 0.00 C +HETATM 14 C UNL 1 -0.000 -2.003 0.703 1.00 0.00 C +HETATM 15 H UNL 1 2.340 0.300 0.194 1.00 0.00 H +HETATM 16 H UNL 1 1.149 -0.433 -2.041 1.00 0.00 H +HETATM 17 H UNL 1 -0.579 -2.710 1.287 1.00 0.00 H +HETATM 18 C UNL 1 0.993 -1.186 1.173 1.00 0.00 C +HETATM 19 H UNL 1 1.302 -1.105 2.211 1.00 0.00 H +HETATM 20 C UNL 1 0.000 -1.949 -0.801 1.00 0.00 C +HETATM 21 H UNL 1 -0.986 -2.018 -1.271 1.00 0.00 H +HETATM 22 H UNL 1 0.606 -2.781 -1.200 1.00 0.00 H +CONECT 1 2 3 6 10 +CONECT 2 1 +CONECT 3 1 +CONECT 4 6 5 8 +CONECT 5 4 +CONECT 6 7 13 1 4 +CONECT 7 6 +CONECT 8 4 10 9 +CONECT 9 8 +CONECT 10 1 8 11 +CONECT 11 10 +CONECT 12 13 15 18 +CONECT 13 16 6 20 12 +CONECT 14 20 18 17 +CONECT 15 12 +CONECT 16 13 +CONECT 17 14 +CONECT 18 12 14 19 +CONECT 19 18 +CONECT 20 21 22 13 14 +CONECT 21 20 +CONECT 22 20 +MASTER 0 0 0 0 0 0 0 0 22 0 22 0 +END diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.prmtop b/scripts/TopPreparation/dimerization-low-hp-C2-opt.prmtop new file mode 100644 index 0000000..6034c9d --- /dev/null +++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.prmtop @@ -0,0 +1,249 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 06/04/20 09:16:25 +%FLAG TITLE +%FORMAT(20a4) +-388.171242 +%FLAG POINTERS +%FORMAT(10I8) + 22 3 12 11 28 14 65 28 0 0 + 124 1 11 14 28 5 8 12 3 0 + 0 0 0 0 0 0 0 0 22 0 + 0 +%FLAG ATOM_NAME +%FORMAT(20a4) +C H H C H C H C H C H C C C H H H C H C +H H +%FLAG CHARGE +%FORMAT(5E16.8) + -5.66713530E-01 5.64891300E-01 5.64891300E-01 -2.36889900E-01 6.41424960E-01 + -4.93824330E-01 5.68535760E-01 -1.53067320E+00 1.04231556E+00 -1.59262902E+00 + 1.03684887E+00 -2.36889900E-01 -4.93824330E-01 -1.59262902E+00 6.41424960E-01 + 5.68535760E-01 1.03684887E+00 -1.53067320E+00 1.04231556E+00 -5.66713530E-01 + 5.64891300E-01 5.64891300E-01 +%FLAG ATOMIC_NUMBER +%FORMAT(10I8) + 6 1 1 6 1 6 1 6 1 6 + 1 6 6 6 1 1 1 6 1 6 + 1 1 +%FLAG MASS +%FORMAT(5E16.8) + 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 + 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 + 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 + 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 + 1.00800000E+00 1.00800000E+00 +%FLAG ATOM_TYPE_INDEX +%FORMAT(10I8) + 1 2 2 1 2 1 2 3 2 3 + 2 1 1 3 2 2 2 3 2 1 + 2 2 +%FLAG NUMBER_EXCLUDED_ATOMS +%FORMAT(10I8) + 14 8 7 11 6 14 6 4 2 2 + 1 10 9 8 4 4 5 4 1 2 + 1 1 +%FLAG NONBONDED_PARM_INDEX +%FORMAT(10I8) + 1 2 4 2 3 5 4 5 6 +%FLAG RESIDUE_LABEL +%FORMAT(20a4) +242 +%FLAG RESIDUE_POINTER +%FORMAT(10I8) + 1 +%FLAG BOND_FORCE_CONSTANT +%FORMAT(5E16.8) + 3.30600000E+02 3.00900000E+02 3.26800000E+02 5.69400000E+02 3.44300000E+02 +%FLAG BOND_EQUIL_VALUE +%FORMAT(5E16.8) + 1.09690000E+00 1.53750000E+00 1.50950000E+00 1.33430000E+00 1.08700000E+00 +%FLAG ANGLE_FORCE_CONSTANT 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2 0 27 3 9 15 2 9 + 21 3 15 36 2 21 27 4 33 36 + 2 33 51 3 36 57 2 39 57 3 + 39 51 4 +%FLAG ANGLES_INC_HYDROGEN +%FORMAT(10I8) + 0 15 18 1 0 27 30 4 3 0 + 6 5 3 0 15 1 3 0 27 6 + 6 0 15 1 6 0 27 6 9 15 + 18 1 9 21 24 4 12 9 15 1 + 12 9 21 6 15 36 45 1 18 15 + 36 1 21 27 30 8 24 21 27 8 + 33 36 45 1 33 51 54 4 36 57 + 60 1 36 57 63 1 36 33 42 1 + 39 57 60 6 39 57 63 6 39 51 + 54 8 42 33 51 6 45 36 57 1 + 48 39 57 4 48 39 51 8 60 57 + 63 5 +%FLAG ANGLES_WITHOUT_HYDROGEN +%FORMAT(10I8) + 0 15 36 2 0 15 9 2 0 27 + 21 3 9 15 36 2 9 21 27 3 + 15 36 57 2 15 36 33 2 15 0 + 27 7 15 9 21 7 33 36 57 2 + 33 51 39 3 36 57 39 7 36 33 + 51 7 51 39 57 3 +%FLAG DIHEDRALS_INC_HYDROGEN +%FORMAT(10I8) + 0 15 36 45 1 0 15 9 12 1 + 0 27 21 24 7 3 0 15 18 8 + 3 0 15 36 1 3 0 15 9 1 + 3 0 27 21 9 3 0 -27 21 10 + 3 0 -27 21 11 3 0 27 30 10 + 6 0 15 18 8 6 0 15 36 1 + 6 0 15 9 1 6 0 27 21 9 + 6 0 -27 21 10 6 0 -27 21 11 + 6 0 27 30 10 9 15 36 45 1 + 9 21 27 30 7 12 9 15 18 8 + 12 9 15 36 1 12 9 21 27 9 + 12 9 -21 27 10 12 9 -21 27 11 + 12 9 21 24 10 15 36 57 60 1 + 15 36 57 63 1 15 36 33 42 1 + 15 0 27 30 10 15 9 21 24 10 + 18 15 36 45 8 18 15 36 57 1 + 18 15 36 33 1 27 0 15 18 5 + 18 15 9 21 5 24 21 27 30 7 + 33 36 57 60 1 33 36 57 63 1 + 33 51 39 48 7 36 57 39 48 10 + 36 33 51 54 10 39 57 36 45 5 + 39 51 33 42 9 39 51 -33 42 10 + 39 51 -33 42 11 42 33 36 45 8 + 42 33 36 57 1 42 33 51 54 10 + 45 36 57 60 8 45 36 57 63 8 + 45 36 33 51 5 48 39 57 60 10 + 48 39 57 63 10 48 39 51 54 7 + 51 39 57 60 9 51 39 -57 60 10 + 51 39 -57 60 11 51 39 57 63 9 + 51 39 -57 63 10 51 39 -57 63 11 + 54 51 39 57 7 27 9 -21 -24 12 + 21 0 -27 -30 12 51 57 -39 -48 12 + 39 33 -51 -54 12 +%FLAG DIHEDRALS_WITHOUT_HYDROGEN +%FORMAT(10I8) + 0 15 36 57 2 0 15 -36 57 3 + 0 15 -36 57 4 0 15 36 33 2 + 0 15 -36 33 3 0 15 -36 33 4 + 0 15 -9 21 5 0 27 -21 9 6 + 0 27 -21 9 7 9 15 36 57 2 + 9 15 -36 57 3 9 15 -36 57 4 + 9 15 36 33 2 9 15 -36 33 3 + 9 15 -36 33 4 27 0 -15 9 5 + 15 36 57 39 5 15 36 33 51 5 + 15 0 -27 21 10 15 9 -21 27 10 + 21 9 15 36 5 27 0 15 36 5 + 33 36 -57 39 5 33 51 -39 57 6 + 33 51 -39 57 7 36 57 -39 51 10 + 36 33 -51 39 10 51 33 -36 57 5 +%FLAG EXCLUDED_ATOMS_LIST +%FORMAT(10I8) + 2 3 4 5 6 7 8 9 10 11 + 12 13 16 20 3 4 6 7 8 10 + 11 13 4 6 7 8 10 11 13 5 + 6 7 8 9 10 11 12 13 16 20 + 6 7 8 9 10 13 7 8 9 10 + 11 12 13 14 15 16 18 20 21 22 + 8 10 12 13 16 20 9 10 11 13 + 10 11 11 13 0 13 14 15 16 17 + 18 19 20 21 22 14 15 16 17 18 + 19 20 21 22 15 16 17 18 19 20 + 21 22 16 18 19 20 18 20 21 22 + 18 19 20 21 22 19 20 21 22 20 + 21 22 22 0 +%FLAG HBOND_ACOEF +%FORMAT(5E16.8) + +%FLAG HBOND_BCOEF +%FORMAT(5E16.8) + +%FLAG HBCUT +%FORMAT(5E16.8) + +%FLAG AMBER_ATOM_TYPE +%FORMAT(20a4) +c3 hc hc c3 hc c3 hc c2 hc c2 hc c3 c3 c2 hc hc hc c2 hc c3 +hc hc +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA +%FLAG JOIN_ARRAY +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 0 0 + 0 0 +%FLAG IROTAT +%FORMAT(10I8) + 0 0 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 0 0 + 0 0 +%FLAG RADIUS_SET +%FORMAT(1a80) +modified Bondi radii (mbondi) +%FLAG RADII +%FORMAT(5E16.8) + 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 + 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 + 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 + 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 + 1.30000000E+00 1.30000000E+00 +%FLAG SCREEN +%FORMAT(5E16.8) + 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 + 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 + 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 + 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/scripts/TopPreparation/dimerization-low-hp-C2-opt.top b/scripts/TopPreparation/dimerization-low-hp-C2-opt.top new file mode 100644 index 0000000..8c2f430 --- /dev/null +++ b/scripts/TopPreparation/dimerization-low-hp-C2-opt.top @@ -0,0 +1,257 @@ +; 242_GMX.top created by acpype (Rev: 0) on Thu Jun 4 09:18:35 2020 + +[ defaults ] +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ +1 2 yes 0.5 0.8333 + +[ atomtypes ] +;name bond_type mass charge ptype sigma epsilon Amb + c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 + hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 + c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 + +[ moleculetype ] +;name nrexcl + 242 3 + +[ atoms ] +; nr type resi res atom cgnr charge mass ; qtot bond_type + 1 c3 1 242 C 1 -0.031100 12.01000 ; qtot -0.031 + 2 hc 1 242 H 2 0.031000 1.00800 ; qtot -0.000 + 3 hc 1 242 H 3 0.031000 1.00800 ; qtot 0.031 + 4 c3 1 242 C 4 -0.013000 12.01000 ; qtot 0.018 + 5 hc 1 242 H 5 0.035200 1.00800 ; qtot 0.053 + 6 c3 1 242 C 6 -0.027100 12.01000 ; qtot 0.026 + 7 hc 1 242 H 7 0.031200 1.00800 ; qtot 0.057 + 8 c2 1 242 C 8 -0.084000 12.01000 ; qtot -0.027 + 9 hc 1 242 H 9 0.057200 1.00800 ; qtot 0.030 + 10 c2 1 242 C 10 -0.087300 12.01000 ; qtot -0.057 + 11 hc 1 242 H 11 0.056900 1.00800 ; qtot 0.000 + 12 c3 1 242 C 12 -0.013000 12.01000 ; qtot -0.013 + 13 c3 1 242 C 13 -0.027100 12.01000 ; qtot -0.040 + 14 c2 1 242 C 14 -0.087300 12.01000 ; qtot -0.127 + 15 hc 1 242 H 15 0.035200 1.00800 ; qtot -0.092 + 16 hc 1 242 H 16 0.031200 1.00800 ; qtot -0.061 + 17 hc 1 242 H 17 0.056900 1.00800 ; qtot -0.004 + 18 c2 1 242 C 18 -0.084000 12.01000 ; qtot -0.088 + 19 hc 1 242 H 19 0.057200 1.00800 ; qtot -0.031 + 20 c3 1 242 C 20 -0.031100 12.01000 ; qtot -0.062 + 21 hc 1 242 H 21 0.031000 1.00800 ; qtot -0.031 + 22 hc 1 242 H 22 0.031000 1.00800 ; qtot 0.000 + +[ bonds ] +; ai aj funct r k + 1 2 1 1.0969e-01 2.7665e+05 ; C - H + 1 3 1 1.0969e-01 2.7665e+05 ; C - H + 1 6 1 1.5375e-01 2.5179e+05 ; C - C + 1 10 1 1.5095e-01 2.7347e+05 ; C - C + 4 5 1 1.0969e-01 2.7665e+05 ; C - H + 4 6 1 1.5375e-01 2.5179e+05 ; C - C + 4 8 1 1.5095e-01 2.7347e+05 ; C - C + 6 7 1 1.0969e-01 2.7665e+05 ; C - H + 6 13 1 1.5375e-01 2.5179e+05 ; C - C + 8 9 1 1.0870e-01 2.8811e+05 ; C - H + 8 10 1 1.3343e-01 4.7647e+05 ; C - C + 10 11 1 1.0870e-01 2.8811e+05 ; C - H + 12 13 1 1.5375e-01 2.5179e+05 ; C - C + 12 15 1 1.0969e-01 2.7665e+05 ; C - H + 12 18 1 1.5095e-01 2.7347e+05 ; C - C + 13 16 1 1.0969e-01 2.7665e+05 ; C - H + 13 20 1 1.5375e-01 2.5179e+05 ; C - C + 14 17 1 1.0870e-01 2.8811e+05 ; C - H + 14 18 1 1.3343e-01 4.7647e+05 ; C - C + 14 20 1 1.5095e-01 2.7347e+05 ; C - C + 18 19 1 1.0870e-01 2.8811e+05 ; C - H + 20 21 1 1.0969e-01 2.7665e+05 ; C - H + 20 22 1 1.0969e-01 2.7665e+05 ; C - H + +[ pairs ] +; ai aj funct + 1 5 1 ; C - H + 1 9 1 ; C - H + 1 12 1 ; C - C + 1 16 1 ; C - H + 1 20 1 ; C - C + 2 4 1 ; H - C + 2 7 1 ; H - H + 2 8 1 ; H - C + 2 11 1 ; H - H + 2 13 1 ; H - C + 3 4 1 ; H - C + 3 7 1 ; H - H + 3 8 1 ; H - C + 3 11 1 ; H - H + 3 13 1 ; H - C + 4 11 1 ; C - H + 4 12 1 ; C - C + 4 16 1 ; C - H + 4 20 1 ; C - C + 5 7 1 ; H - H + 5 9 1 ; H - H + 5 10 1 ; H - C + 5 13 1 ; H - C + 6 9 1 ; C - H + 6 11 1 ; C - H + 6 14 1 ; C - C + 6 15 1 ; C - H + 6 18 1 ; C - C + 6 21 1 ; C - H + 6 22 1 ; C - H + 7 8 1 ; H - C + 7 12 1 ; H - C + 7 16 1 ; H - H + 7 20 1 ; H - C + 8 13 1 ; C - C + 9 11 1 ; H - H + 10 7 1 ; C - H + 10 13 1 ; C - C + 12 17 1 ; C - H + 12 21 1 ; C - H + 12 22 1 ; C - H + 13 17 1 ; C - H + 13 19 1 ; C - H + 14 15 1 ; C - H + 14 16 1 ; C - H + 15 16 1 ; H - H + 15 19 1 ; H - H + 15 20 1 ; H - C + 16 18 1 ; H - C + 16 21 1 ; H - H + 16 22 1 ; H - H + 17 19 1 ; H - H + 17 21 1 ; H - H + 17 22 1 ; H - H + 18 21 1 ; C - H + 18 22 1 ; C - H + 19 20 1 ; H - C + +[ angles ] +; ai aj ak funct theta cth + 1 6 4 1 1.1151e+02 5.2635e+02 ; C - C - C + 1 6 7 1 1.0980e+02 3.8744e+02 ; C - C - H + 1 6 13 1 1.1151e+02 5.2635e+02 ; C - C - C + 1 10 8 1 1.2363e+02 5.3639e+02 ; C - C - C + 1 10 11 1 1.2000e+02 3.7740e+02 ; C - C - H + 2 1 3 1 1.0758e+02 3.2970e+02 ; H - C - H + 2 1 6 1 1.0980e+02 3.8744e+02 ; H - C - C + 2 1 10 1 1.1036e+02 3.9330e+02 ; H - C - C + 3 1 6 1 1.0980e+02 3.8744e+02 ; H - C - C + 3 1 10 1 1.1036e+02 3.9330e+02 ; H - C - C + 4 6 7 1 1.0980e+02 3.8744e+02 ; C - C - H + 4 6 13 1 1.1151e+02 5.2635e+02 ; C - C - C + 4 8 9 1 1.2000e+02 3.7740e+02 ; C - C - H + 4 8 10 1 1.2363e+02 5.3639e+02 ; C - C - C + 5 4 6 1 1.0980e+02 3.8744e+02 ; H - C - C + 5 4 8 1 1.1036e+02 3.9330e+02 ; H - C - C + 6 1 10 1 1.1156e+02 5.3053e+02 ; C - C - C + 6 4 8 1 1.1156e+02 5.3053e+02 ; C - C - C + 6 13 12 1 1.1151e+02 5.2635e+02 ; C - C - C + 6 13 16 1 1.0980e+02 3.8744e+02 ; C - C - H + 6 13 20 1 1.1151e+02 5.2635e+02 ; C - C - C + 7 6 13 1 1.0980e+02 3.8744e+02 ; H - C - C + 8 10 11 1 1.1970e+02 4.1840e+02 ; C - C - H + 9 8 10 1 1.1970e+02 4.1840e+02 ; H - C - C + 12 13 16 1 1.0980e+02 3.8744e+02 ; C - C - H + 12 13 20 1 1.1151e+02 5.2635e+02 ; C - C - C + 12 18 14 1 1.2363e+02 5.3639e+02 ; C - C - C + 12 18 19 1 1.2000e+02 3.7740e+02 ; C - C - H + 13 12 15 1 1.0980e+02 3.8744e+02 ; C - C - H + 13 12 18 1 1.1156e+02 5.3053e+02 ; C - C - C + 13 20 14 1 1.1156e+02 5.3053e+02 ; C - C - C + 13 20 21 1 1.0980e+02 3.8744e+02 ; C - C - H + 13 20 22 1 1.0980e+02 3.8744e+02 ; C - C - H + 14 18 19 1 1.1970e+02 4.1840e+02 ; C - C - H + 14 20 21 1 1.1036e+02 3.9330e+02 ; C - C - H + 14 20 22 1 1.1036e+02 3.9330e+02 ; C - C - H + 15 12 18 1 1.1036e+02 3.9330e+02 ; H - C - C + 16 13 20 1 1.0980e+02 3.8744e+02 ; H - C - C + 17 14 18 1 1.1970e+02 4.1840e+02 ; H - C - C + 17 14 20 1 1.2000e+02 3.7740e+02 ; H - C - C + 18 14 20 1 1.2363e+02 5.3639e+02 ; C - C - C + 21 20 22 1 1.0758e+02 3.2970e+02 ; H - C - H + +[ dihedrals ] ; propers +; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet +; i j k l func C0 C1 C2 C3 C4 C5 + 1 6 4 5 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C- C- C- H + 1 6 4 8 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- C + 1 6 13 12 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; C- C- C- C + 1 6 13 16 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C- C- C- H + 1 6 13 20 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; C- C- C- C + 1 10 8 4 3 63.59680 7.94960 -55.64720 0.00000 0.00000 0.00000 ; C- C- C- C + 1 10 8 9 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C- C- C- H + 2 1 6 4 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H- C- C- C + 2 1 6 7 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H- C- C- H + 2 1 6 13 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H- C- C- C + 2 1 10 8 3 6.40152 -9.58136 0.00000 6.35968 0.00000 0.00000 ; H- C- C- C + 2 1 10 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H- C- C- H + 3 1 6 4 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H- C- C- C + 3 1 6 7 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H- C- C- H + 3 1 6 13 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H- C- C- C + 3 1 10 8 3 6.40152 -9.58136 0.00000 6.35968 0.00000 0.00000 ; H- C- C- C + 3 1 10 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H- C- C- H + 4 6 13 12 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; C- C- C- C + 4 6 13 16 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C- C- C- H + 4 6 13 20 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; C- C- C- C + 4 8 10 11 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C- C- C- H + 5 4 6 7 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H- C- C- H + 5 4 6 13 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H- C- C- C + 5 4 8 9 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H- C- C- H + 5 4 8 10 3 6.40152 -9.58136 0.00000 6.35968 0.00000 0.00000 ; H- C- C- C + 6 1 10 8 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- C- C- C + 6 1 10 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- C- C- H + 6 4 8 9 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- C- C- H + 6 4 8 10 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- C- C- C + 6 13 12 15 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C- C- C- H + 6 13 12 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- C + 6 13 20 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- C + 6 13 20 21 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C- C- C- H + 6 13 20 22 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C- C- C- H + 7 6 4 8 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H- C- C- C + 7 6 13 12 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H- C- C- C + 7 6 13 16 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H- C- C- H + 7 6 13 20 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H- C- C- C + 8 4 6 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- C + 9 8 10 11 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; H- C- C- H + 10 1 6 4 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- C + 10 1 6 7 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- H + 10 1 6 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- C + 12 13 20 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- C + 12 13 20 21 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C- C- C- H + 12 13 20 22 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C- C- C- H + 12 18 14 17 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C- C- C- H + 12 18 14 20 3 63.59680 7.94960 -55.64720 0.00000 0.00000 0.00000 ; C- C- C- C + 13 12 18 14 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- C- C- C + 13 12 18 19 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- C- C- H + 13 20 14 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- C- C- H + 13 20 14 18 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C- C- C- C + 14 18 12 15 3 6.40152 -9.58136 0.00000 6.35968 0.00000 0.00000 ; C- C- C- H + 14 20 13 16 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- H + 15 12 13 16 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H- C- C- H + 15 12 13 20 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; H- C- C- C + 15 12 18 19 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H- C- C- H + 16 13 12 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; H- C- C- C + 16 13 20 21 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H- C- C- H + 16 13 20 22 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H- C- C- H + 17 14 18 19 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; H- C- C- H + 17 14 20 21 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H- C- C- H + 17 14 20 22 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H- C- C- H + 18 12 13 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- C- C- C + 18 14 20 21 3 6.40152 -9.58136 0.00000 6.35968 0.00000 0.00000 ; C- C- C- H + 18 14 20 22 3 6.40152 -9.58136 0.00000 6.35968 0.00000 0.00000 ; C- C- C- H + 19 18 14 20 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; H- C- C- C + +[ dihedrals ] ; impropers +; treated as propers in GROMACS to use correct AMBER analytical function +; i j k l func phase kd pn + 8 1 10 11 1 180.00 4.60240 2 ; C- C- C- H + 10 4 8 9 1 180.00 4.60240 2 ; C- C- C- H + 14 12 18 19 1 180.00 4.60240 2 ; C- C- C- H + 18 20 14 17 1 180.00 4.60240 2 ; C- C- C- H + +[ system ] + 242 + +[ molecules ] +; Compound nmols + 242 1 From cbbf02d7d3800b51c51007b514bcf893c44156d2 Mon Sep 17 00:00:00 2001 From: Laura-zj <64767132+Laura-zj@users.noreply.github.com> Date: Thu, 2 Sep 2021 20:37:50 +0800 Subject: [PATCH 8/9] ParentAnalysis 1.Delete entropy_anal.py. When analyzing output result, just need the total configuration entropy in MIST.txt file and don't need to use extra script to obtain data. 2.Trajectories of product A and B should be treated separately. 3.Add output_analysis.xlsx file and the unit conversion method is labeled in Excle file. --- .../ParentAnalysis/2.768_2.636_bondlength.xtc | Bin 0 -> 5168 bytes .../2.768_2.636_bondlength/PARENT-master.bat | Bin 0 -> 18842 bytes .../2.768_2.636_bondlength/PARENT-master.par | Bin 0 -> 16346 bytes .../PARENT-master_MIE.txt | 1846 +++++++++ .../PARENT-master_MIE_topology.txt | 63 + .../PARENT-master_MIST.txt | 69 + .../2.768_2.636_bondlength/log.txt | 180 + .../ParentAnalysis/2.84_2.73_bondlength.xtc | Bin 9360 -> 0 bytes .../ParentAnalysis/2.900_2.768_bondlength.xtc | Bin 0 -> 2076 bytes .../2.900_2.768_bondlength/PARENT-master.bat | Bin 0 -> 8546 bytes .../2.900_2.768_bondlength/PARENT-master.par | Bin 0 -> 16346 bytes .../PARENT-master_MIE.txt | 1846 +++++++++ .../PARENT-master_MIE_topology.txt | 63 + .../PARENT-master_MIST.txt | 69 + .../2.900_2.768_bondlength/log.txt | 190 + .../ParentAnalysis/2.90_2.84_bondlength.xtc | Bin 1032 -> 0 bytes .../PARENT-master/exec/BAT_builder.x | Bin 267360 -> 254424 bytes .../PARENT-master/exec/PARENT.x | Bin 248720 -> 376544 bytes .../PARENT-master/exec/get_PAR_MIE.x | Bin 97360 -> 96328 bytes .../PARENT-master/exec/get_PAR_MIST.x | Bin 220408 -> 243736 bytes .../PARENT-master/exec/get_PAR_info.x | Bin 91888 -> 87816 bytes .../PARENT-master/exec/obj/exec/BAT_builder.x | Bin 0 -> 254424 bytes .../PARENT-master/exec/obj/exec/PARENT.x | Bin 0 -> 334160 bytes .../PARENT-master/exec/obj/exec/get_PAR_MIE.x | Bin 0 -> 96328 bytes .../exec/obj/exec/get_PAR_MIST.x | Bin 0 -> 218184 bytes .../exec/obj/exec/get_PAR_info.x | Bin 0 -> 87816 bytes .../PARENT-master/exec/obj/io.o | Bin 0 -> 165344 bytes .../PARENT-master/exec/obj/io_binary.o | Bin 0 -> 161696 bytes .../PARENT-master/exec/obj/io_text.o | Bin 0 -> 5704 bytes .../PARENT-master/exec/obj/util.o | Bin 0 -> 4072 bytes .../PARENT-master/exec/obj/xdrfile.o | Bin 0 -> 40048 bytes .../PARENT-master/exec/obj/xdrfile_xtc.o | Bin 0 -> 3112 bytes scripts/ParentAnalysis/PARENT-master/obj/io.o | Bin 174552 -> 165344 bytes .../PARENT-master/obj/io_binary.o | Bin 170704 -> 161696 bytes .../PARENT-master/obj/io_text.o | Bin 5872 -> 5704 bytes .../ParentAnalysis/PARENT-master/obj/util.o | Bin 3984 -> 4072 bytes .../PARENT-master/obj/xdrfile.o | Bin 40312 -> 40048 bytes .../PARENT-master/obj/xdrfile_xtc.o | Bin 3080 -> 3112 bytes .../PARENT-master/output/PARENT-master.bat | Bin 32570 -> 18842 bytes .../PARENT-master/output/PARENT-master.par | Bin 16346 -> 16346 bytes .../output/PARENT-master_MIE.txt | 3692 ++++++++--------- .../output/PARENT-master_MIST.txt | 138 +- .../PARENT-master/output/log.txt | 60 +- .../output_analysis/D1_D2_conf.txt | 6 - .../output_analysis/total_outputs.xls | Bin 5632 -> 0 bytes .../PARENT-master/parameters-xin | 2 +- .../PARENT-master/temp/D1_D2_conf.txt | 8 - .../PARENT-master/temp/total_outputs.xls | Bin 5632 -> 0 bytes .../test_system/2.768_2.636_bondlength.xtc | Bin 0 -> 5168 bytes .../test_system/2.84_2.73_bondlength.xtc | Bin 9360 -> 0 bytes .../test_system/2.900_2.768_bondlength.xtc | Bin 0 -> 2076 bytes .../test_system/2.90_2.84_bondlength.xtc | Bin 1032 -> 0 bytes .../PARENT-master/test_system/UBQ_UBM2.ndx | 416 -- .../sample_output/sample_output_MIE.txt | 16 - .../sample_output/sample_output_MIST.txt | 10 - .../2.84_2.73_bondlength_MIST.txt | 69 - .../2.90_2.84_bondlength_MIST.txt | 69 - scripts/ParentAnalysis/entropy_anal.py | 69 - scripts/ParentAnalysis/output_analysis.xlsx | Bin 0 -> 9755 bytes scripts/ParentAnalysis/parameters-xin | 2 +- scripts/ParentAnalysis/xyz2xtc.py | 15 - scripts/ParentAnalysis/xyz2xtc_QZ.py | 28 + 62 files changed, 6302 insertions(+), 2624 deletions(-) create mode 100644 scripts/ParentAnalysis/2.768_2.636_bondlength.xtc create mode 100644 scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master.bat create mode 100644 scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master.par create mode 100644 scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE.txt create mode 100644 scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE_topology.txt create mode 100644 scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIST.txt create mode 100644 scripts/ParentAnalysis/2.768_2.636_bondlength/log.txt delete mode 100644 scripts/ParentAnalysis/2.84_2.73_bondlength.xtc create mode 100644 scripts/ParentAnalysis/2.900_2.768_bondlength.xtc create mode 100644 scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master.bat create mode 100644 scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master.par create mode 100644 scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE.txt create mode 100644 scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE_topology.txt create mode 100644 scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIST.txt create mode 100644 scripts/ParentAnalysis/2.900_2.768_bondlength/log.txt delete mode 100644 scripts/ParentAnalysis/2.90_2.84_bondlength.xtc create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/exec/BAT_builder.x create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/exec/PARENT.x create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/exec/get_PAR_MIE.x create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/exec/get_PAR_MIST.x create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/exec/get_PAR_info.x create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/io.o create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/io_binary.o create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/io_text.o create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/util.o create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/xdrfile.o create mode 100644 scripts/ParentAnalysis/PARENT-master/exec/obj/xdrfile_xtc.o delete mode 100644 scripts/ParentAnalysis/PARENT-master/output_analysis/D1_D2_conf.txt delete mode 100644 scripts/ParentAnalysis/PARENT-master/output_analysis/total_outputs.xls delete mode 100644 scripts/ParentAnalysis/PARENT-master/temp/D1_D2_conf.txt delete mode 100644 scripts/ParentAnalysis/PARENT-master/temp/total_outputs.xls create mode 100644 scripts/ParentAnalysis/PARENT-master/test_system/2.768_2.636_bondlength.xtc delete mode 100644 scripts/ParentAnalysis/PARENT-master/test_system/2.84_2.73_bondlength.xtc create mode 100644 scripts/ParentAnalysis/PARENT-master/test_system/2.900_2.768_bondlength.xtc delete mode 100644 scripts/ParentAnalysis/PARENT-master/test_system/2.90_2.84_bondlength.xtc delete mode 100644 scripts/ParentAnalysis/PARENT-master/test_system/UBQ_UBM2.ndx delete mode 100644 scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIE.txt delete mode 100644 scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIST.txt delete mode 100644 scripts/ParentAnalysis/PARENT-master/total_outputs/2.84_2.73_bondlength_MIST.txt delete mode 100644 scripts/ParentAnalysis/PARENT-master/total_outputs/2.90_2.84_bondlength_MIST.txt delete mode 100644 scripts/ParentAnalysis/entropy_anal.py create mode 100644 scripts/ParentAnalysis/output_analysis.xlsx delete mode 100644 scripts/ParentAnalysis/xyz2xtc.py create mode 100644 scripts/ParentAnalysis/xyz2xtc_QZ.py diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength.xtc b/scripts/ParentAnalysis/2.768_2.636_bondlength.xtc new file mode 100644 index 0000000000000000000000000000000000000000..ceb86cdd2f248770a6ee7c15d47eb3b87651f763 GIT binary patch literal 5168 zcmb8zc|26>9|!OuW#6U25E5k>l&i8`Q`xh`i7{izUUcWyR7y#r$eJvp7)vQ4Ga+=f2F(&+9;hFc>~%7@!;S4uX#7toI?F(N{qv(qs-8ZRI~kxl3O2h?Sw~XsPTuj^Lv9@;{G#!e46>(_2dP zHw`J5gCV(AzF(uE$y;%(A(;L 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14 -2.8921672581 +dihedral 15 -3.05315495879 +dihedral 16 -1.99558145817 +dihedral 17 -1.87668224557 +dihedral 18 -1.48458908977 +dihedral 19 -1.41728192306 +bond-bond 1 2 -4.41554654382 2.12687609702 +bond-bond 1 3 -4.6033401935 2.25566173634 +bond-bond 1 4 -4.66906360873 2.15043270415 +bond-bond 1 5 -4.57309233633 2.86029051281 +bond-bond 1 6 -4.82343426213 2.49358330492 +bond-bond 1 7 -4.3533717362 2.73453755541 +bond-bond 1 8 -2.68962880466 2.19509263994 +bond-bond 1 9 -4.76320842179 2.54590811929 +bond-bond 1 10 -4.55627231679 2.65421947191 +bond-bond 1 11 -4.90136836737 2.57390138841 +bond-bond 1 12 -4.70498703217 2.25796911864 +bond-bond 1 13 -5.96495834353 2.56257478596 +bond-bond 1 14 -4.37527150438 2.65421947191 +bond-bond 1 15 -4.77606350461 2.48303164059 +bond-bond 1 16 -4.96076914254 2.79741403411 +bond-bond 1 17 -4.62301930558 2.51102490971 +bond-bond 1 18 -4.82725087779 2.27007065922 +bond-bond 1 19 -4.25656635641 2.608784598 +bond-bond 1 20 -4.63628902401 2.57081906799 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2.51102490971 +bond-bond 4 12 -6.28724172874 2.19509263994 +bond-bond 4 13 -7.5472130401 2.49969830726 +bond-bond 4 14 -6.02040267965 2.65421947191 +bond-bond 4 15 -6.35831820118 2.42015516189 +bond-bond 4 16 -6.54302383911 2.73453755541 +bond-bond 4 17 -6.14239752344 2.3852719523 +bond-bond 4 18 -6.28375261695 2.08144122311 +bond-bond 4 19 -5.83882105298 2.54590811929 +bond-bond 4 20 -6.09279076318 2.38218963187 +bond-bond 4 21 -7.27211646537 2.30495386881 +bond-bond 5 6 -6.18396472889 3.01481167747 +bond-bond 5 7 -5.77677868167 3.31864240666 +bond-bond 5 8 -3.98728279272 2.65344453378 +bond-bond 5 9 -6.18661536726 3.13001297055 +bond-bond 5 10 -5.97967926226 3.23832432316 +bond-bond 5 11 -6.32477531284 3.15800623967 +bond-bond 5 12 -6.12839397764 2.8420739699 +bond-bond 5 13 -7.4512417677 3.20955611592 +bond-bond 5 14 -5.79867844984 3.23832432316 +bond-bond 5 15 -6.19947045008 3.06713649184 +bond-bond 5 16 -6.38417608801 3.38151888536 +bond-bond 5 17 -6.04642625105 3.09512976096 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14 -7.28063722984 2.92316699152 +bond-dihedral 10 15 -7.36130684704 2.84284890802 +bond-dihedral 10 16 -5.90286822855 2.44198379015 +bond-dihedral 10 17 -5.97876309292 2.63677786712 +bond-dihedral 10 18 -5.97906303183 3.02917096183 +bond-dihedral 10 19 -5.85196170684 2.96937680356 +bond-dihedral 11 1 -5.10072830338 2.90572538673 +bond-dihedral 11 2 -4.94510453483 2.69965434582 +bond-dihedral 11 3 -5.34197942914 2.51481509767 +bond-dihedral 11 4 -5.22282097347 2.71709595061 +bond-dihedral 11 5 -5.42093871665 2.93141127354 +bond-dihedral 11 6 -6.21430009745 2.77997242932 +bond-dihedral 11 7 -6.60069277634 2.88905872006 +bond-dihedral 11 8 -6.21991476227 2.87161711527 +bond-dihedral 11 9 -5.49930391432 2.88905872006 +bond-dihedral 11 10 -7.12376466759 2.87161711527 +bond-dihedral 11 11 -6.41185115936 2.68298767915 +bond-dihedral 11 12 -6.74845061106 2.65421947191 +bond-dihedral 11 13 -6.40040805263 2.84362384615 +bond-dihedral 11 14 -7.56285680172 2.77997242932 +bond-dihedral 11 15 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+dihedral-dihedral 1 7 -5.11124621455 2.98604347022 +dihedral-dihedral 1 8 -4.73046820048 2.96860186543 +dihedral-dihedral 1 9 -3.94698087383 2.92316699152 +dihedral-dihedral 1 10 -5.7146361893 3.04891994893 +dihedral-dihedral 1 11 -4.85952811886 2.71709595061 +dihedral-dihedral 1 12 -5.19612757057 2.68832774337 +dihedral-dihedral 1 13 -4.91096149084 2.94060859631 +dihedral-dihedral 1 14 -6.01053376122 2.81408070078 +dihedral-dihedral 1 15 -6.09120337842 2.73376261728 +dihedral-dihedral 1 16 -4.63276475993 2.33289749941 +dihedral-dihedral 1 17 -4.8518541865 2.67088613858 +dihedral-dihedral 1 18 -4.77183604191 2.9829611498 +dihedral-dihedral 1 19 -4.78792927912 3.06636155372 +dihedral-dihedral 2 3 -3.63403262009 2.34285232823 +dihedral-dihedral 2 4 -3.64062712184 2.67088613858 +dihedral-dihedral 2 5 -3.6501154289 2.69657202539 +dihedral-dihedral 2 6 -4.63210624582 2.73376261728 +dihedral-dihedral 2 7 -4.8927459673 2.71709595061 +dihedral-dihedral 2 8 -4.63772091063 2.82540730323 +dihedral-dihedral 2 9 -3.79135710528 2.71709595061 +dihedral-dihedral 2 10 -5.47869433725 2.76253082453 +dihedral-dihedral 2 11 -4.70390435031 2.51102490971 +dihedral-dihedral 2 12 -5.04050380201 2.48225670246 +dihedral-dihedral 2 13 -4.88109067969 2.86029051281 +dihedral-dihedral 2 14 -5.91778647137 2.67088613858 +dihedral-dihedral 2 15 -5.93557960987 2.52769157638 +dihedral-dihedral 2 16 -4.54001747008 2.18970293721 +dihedral-dihedral 2 17 -4.75910689665 2.52769157638 +dihedral-dihedral 2 18 -4.61621227336 2.77689010889 +dihedral-dihedral 2 19 -4.56942903187 2.79741403411 +dihedral-dihedral 3 4 -3.84887258004 2.29741745432 +dihedral-dihedral 3 5 -4.19018488541 2.65492733945 +dihedral-dihedral 3 6 -4.77747522531 2.29741745432 +dihedral-dihedral 3 7 -5.28962086161 2.53225670246 +dihedral-dihedral 3 8 -4.90884284753 2.51481509767 +dihedral-dihedral 3 9 -4.12535552089 2.46938022376 +dihedral-dihedral 3 10 -5.81269275286 2.51481509767 +dihedral-dihedral 3 11 -5.24397380682 2.46938022376 +dihedral-dihedral 3 12 -5.37450221762 2.23454097561 +dihedral-dihedral 3 13 -5.08933613789 2.48682182855 +dihedral-dihedral 3 14 -6.25178488698 2.42317041172 +dihedral-dihedral 3 15 -6.33245450418 2.34285232823 +dihedral-dihedral 3 16 -5.01721044789 2.08518177256 +dihedral-dihedral 3 17 -5.01278722876 2.19965776603 +dihedral-dihedral 3 18 -4.88733421026 2.46629790333 +dihedral-dihedral 3 19 -4.76023288528 2.40650374506 +dihedral-dihedral 4 5 -3.99070834625 2.77689010889 +dihedral-dihedral 4 6 -4.92726428926 2.76864582686 +dihedral-dihedral 4 7 -5.23333888465 2.79741403411 +dihedral-dihedral 4 8 -4.91543734928 2.84284890802 +dihedral-dihedral 4 9 -4.25770298004 2.92316699152 +dihedral-dihedral 4 10 -5.7564107759 2.77997242932 +dihedral-dihedral 4 11 -5.10737374637 2.65421947191 +dihedral-dihedral 4 12 -5.38109671937 2.56257478596 +dihedral-dihedral 4 13 -5.09593063964 2.8148556389 +dihedral-dihedral 4 14 -6.25837938873 2.75120422207 +dihedral-dihedral 4 15 -6.33904900593 2.67088613858 +dihedral-dihedral 4 16 -4.81773390873 2.207144542 +dihedral-dihedral 4 17 -4.9565052518 2.46481509767 +dihedral-dihedral 4 18 -5.03712327421 2.93752627588 +dihedral-dihedral 4 19 -4.76682738702 2.73453755541 +dihedral-dihedral 5 6 -4.91931099152 2.77689010889 +dihedral-dihedral 5 7 -5.36858014912 2.94885287834 +dihedral-dihedral 5 8 -4.98780213504 2.93141127354 +dihedral-dihedral 5 9 -4.20431480839 2.88597639963 +dihedral-dihedral 5 10 -5.89165204036 2.93141127354 +dihedral-dihedral 5 11 -5.17973853213 2.74278183743 +dihedral-dihedral 5 12 -5.45346150513 2.65113715148 +dihedral-dihedral 5 13 -5.1054189467 2.84054152572 +dihedral-dihedral 5 14 -6.26786769579 2.77689010889 +dihedral-dihedral 5 15 -6.34853731299 2.69657202539 +dihedral-dihedral 5 16 -4.9529751732 2.35858338623 +dihedral-dihedral 5 17 -4.96599355886 2.49050098449 +dihedral-dihedral 5 18 -4.96629349777 2.88289407921 +dihedral-dihedral 5 19 -4.83919217278 2.82309992093 +dihedral-dihedral 6 7 -6.22481800863 2.86029051281 +dihedral-dihedral 6 8 -5.84403999455 2.84284890802 +dihedral-dihedral 6 9 -5.12342914661 2.86029051281 +dihedral-dihedral 6 10 -6.68501342117 2.77997242932 +dihedral-dihedral 6 11 -6.03597639164 2.65421947191 +dihedral-dihedral 6 12 -6.43545232205 2.68832774337 +dihedral-dihedral 6 13 -6.02453328491 2.8148556389 +dihedral-dihedral 6 14 -7.186982034 2.75120422207 +dihedral-dihedral 6 15 -7.2047751725 2.60800965987 +dihedral-dihedral 6 16 -5.87208951141 2.33289749941 +dihedral-dihedral 6 17 -5.94798437578 2.52769157638 +dihedral-dihedral 6 18 -5.82253135728 2.79433171368 +dihedral-dihedral 6 19 -5.758306511 2.79741403411 +dihedral-dihedral 7 8 -6.23043267344 2.95193519876 +dihedral-dihedral 7 9 -5.5098218255 2.96937680356 +dihedral-dihedral 7 10 -7.19715905747 3.01481167747 +dihedral-dihedral 7 11 -6.42236907053 2.76330576265 +dihedral-dihedral 7 12 -6.75896852223 2.73453755541 +dihedral-dihedral 7 13 -6.4109259638 2.92394192964 +dihedral-dihedral 7 14 -7.57337471289 2.86029051281 +dihedral-dihedral 7 15 -7.65404433009 2.77997242932 +dihedral-dihedral 7 16 -6.1956057116 2.37910731145 +dihedral-dihedral 7 17 -6.27150057597 2.57390138841 +dihedral-dihedral 7 18 -6.27180051488 2.96629448313 +dihedral-dihedral 7 19 -6.14469918989 2.90650032485 +dihedral-dihedral 8 9 -5.19192029013 3.01481167747 +dihedral-dihedral 8 10 -6.81638104339 2.99737007267 +dihedral-dihedral 8 11 -6.10446753516 2.80874063656 +dihedral-dihedral 8 12 -6.37819050816 2.71709595061 +dihedral-dihedral 8 13 -6.03014794972 2.90650032485 +dihedral-dihedral 8 14 -7.19259669881 2.84284890802 +dihedral-dihedral 8 15 -7.27326631602 2.76253082453 +dihedral-dihedral 8 16 -5.87770417622 2.42454218536 +dihedral-dihedral 8 17 -5.89072256189 2.55645978362 +dihedral-dihedral 8 18 -5.8910225008 2.94885287834 +dihedral-dihedral 8 19 -5.76392117581 2.88905872006 +dihedral-dihedral 9 10 -6.03289371675 2.95193519876 +dihedral-dihedral 9 11 -5.38385668722 2.82618224136 +dihedral-dihedral 9 12 -5.65757966021 2.73453755541 +dihedral-dihedral 9 13 -5.30953710178 2.92394192964 +dihedral-dihedral 9 14 -6.53486232958 2.92316699152 +dihedral-dihedral 9 15 -6.61553194678 2.84284890802 +dihedral-dihedral 9 16 -5.21996980698 2.50486026886 +dihedral-dihedral 9 17 -5.17011171395 2.57390138841 +dihedral-dihedral 9 18 -5.17041165286 2.96629448313 +dihedral-dihedral 9 19 -5.10618680657 2.96937680356 +dihedral-dihedral 10 11 -6.94544096178 2.74586415786 +dihedral-dihedral 10 12 -7.34491689219 2.77997242932 +dihedral-dihedral 10 13 -6.93399785505 2.90650032485 +dihedral-dihedral 10 14 -8.09644660414 2.84284890802 +dihedral-dihedral 10 15 -8.23999270004 2.82540730323 +dihedral-dihedral 10 16 -6.78155408155 2.42454218536 +dihedral-dihedral 10 17 -6.85744894592 2.61933626233 +dihedral-dihedral 10 18 -6.79487240612 2.94885287834 +dihedral-dihedral 10 19 -6.66777108114 2.88905872006 +dihedral-dihedral 11 12 -6.57012690525 2.5284665145 +dihedral-dihedral 11 13 -6.22208434682 2.71787088874 +dihedral-dihedral 11 14 -7.38453309591 2.65421947191 +dihedral-dihedral 11 15 -7.46520271311 2.57390138841 +dihedral-dihedral 11 16 -6.13251705202 2.29878922795 +dihedral-dihedral 11 17 -6.08265895898 2.36783034751 +dihedral-dihedral 11 18 -6.08295889789 2.76022344222 +dihedral-dihedral 11 19 -5.9558575729 2.70042928395 +dihedral-dihedral 12 13 -6.55868379852 2.68910268149 +dihedral-dihedral 12 14 -7.78400902631 2.68832774337 +dihedral-dihedral 12 15 -7.94499672701 2.68832774337 +dihedral-dihedral 12 16 -6.40624002502 2.207144542 +dihedral-dihedral 12 17 -6.48213488939 2.40193861897 +dihedral-dihedral 12 18 -6.4824348283 2.79433171368 +dihedral-dihedral 12 19 -6.35533350331 2.73453755541 +dihedral-dihedral 13 14 -7.43596646788 2.87773211761 +dihedral-dihedral 13 15 -7.45375960638 2.73453755541 +dihedral-dihedral 13 16 -6.05819746658 2.39654891624 +dihedral-dihedral 13 17 -6.19696880966 2.65421947191 +dihedral-dihedral 13 18 -6.13439226986 2.98373608792 +dihedral-dihedral 13 19 -5.94441446617 2.86106545094 +dihedral-dihedral 14 15 -8.67908483417 2.73376261728 +dihedral-dihedral 14 16 -7.28352269438 2.39577397811 +dihedral-dihedral 14 17 -7.35941755875 2.59056805508 +dihedral-dihedral 14 18 -7.23396454025 2.85720819239 +dihedral-dihedral 14 19 -7.10686321526 2.79741403411 +dihedral-dihedral 15 16 -7.30131583288 2.25257941591 +dihedral-dihedral 15 17 -7.50296365466 2.57312645029 +dihedral-dihedral 15 18 -7.37751063616 2.83976658759 +dihedral-dihedral 15 19 -7.18753283246 2.71709595061 +dihedral-dihedral 16 17 -6.10740151486 2.23513781112 +dihedral-dihedral 16 18 -5.85619553896 2.37602499102 +dihedral-dihedral 16 19 -5.72909421397 2.31623083274 +dihedral-dihedral 17 18 -6.13816144423 2.77689010889 +dihedral-dihedral 17 19 -5.94818364054 2.65421947191 +dihedral-dihedral 18 19 -5.86816549595 2.96629448313 +TOTAL 1D BONDS ENTROPY = -35.1908738589 +TOTAL 1D ANGLES ENTROPY = -40.9374626747 +TOTAL 1D DIHEDRALS ENTROPY = -29.1395352944 +TOTAL 2D BONDS-BONDS ENTROPY = -1264.98768093 +TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 561.170203747 +TOTAL 2D BONDS-ANGLES ENTROPY = -2721.6216515 +TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 1158.11745815 +TOTAL 2D BONDS-DIHEDRALS ENTROPY = -2350.89379124 +TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 1070.33694673 +TOTAL 2D ANGLES-ANGLES ENTROPY = -1318.79979414 +TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 540.988003323 +TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -2414.36585745 +TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 1053.76336074 +TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -985.606594636 +TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 461.094959336 +TOTAL CONFIGURATIONAL ENTROPY = -4950.73880386 diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE_topology.txt b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE_topology.txt new file mode 100644 index 0000000..6b362d7 --- /dev/null +++ b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIE_topology.txt @@ -0,0 +1,63 @@ +#bond #atom1 #atom2 +1 8 5 +2 5 4 +3 4 6 +4 8 9 +5 8 10 +6 6 1 +7 6 7 +8 6 13 +9 10 11 +10 1 2 +11 1 3 +12 13 12 +13 13 16 +14 13 20 +15 12 15 +16 12 18 +17 20 14 +18 20 21 +19 20 22 +20 18 19 +21 14 17 +#angle #atom1 #atom2 #atom3 +1 8 5 4 +2 5 4 6 +3 4 8 9 +4 4 8 10 +5 4 6 1 +6 4 6 7 +7 4 6 13 +8 8 10 11 +9 6 1 2 +10 6 1 3 +11 6 13 12 +12 6 13 16 +13 6 13 20 +14 13 12 15 +15 13 12 18 +16 13 20 14 +17 13 20 21 +18 13 20 22 +19 12 18 19 +20 20 14 17 +#dihedral #atom1 #atom2 #atom3 #atom4 dihedral_type(common=0,pseudo=1,improper=-1) phaseangle_of(-1 if no phaseangle) +1 8 5 4 6 -1 -1 +2 5 4 8 9 0 -1 +3 5 4 8 10 0 2 +4 5 4 6 1 0 -1 +5 5 4 6 7 0 4 +6 5 4 6 13 0 4 +7 4 8 10 11 0 -1 +8 4 6 1 2 0 -1 +9 4 6 1 3 0 8 +10 4 6 13 12 0 -1 +11 4 6 13 16 0 10 +12 4 6 13 20 0 10 +13 6 13 12 15 0 14 +14 6 13 12 18 0 -1 +15 6 13 20 14 0 -1 +16 6 13 20 21 0 15 +17 6 13 20 22 0 15 +18 13 12 18 19 0 -1 +19 13 20 14 17 0 -1 diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIST.txt b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIST.txt new file mode 100644 index 0000000..184365b --- /dev/null +++ b/scripts/ParentAnalysis/2.768_2.636_bondlength/PARENT-master_MIST.txt @@ -0,0 +1,69 @@ +b b 1 5 MI: 2.86029051281 left to process: 59 +b b 5 16 MI: 3.38151888536 left to process: 58 +b b 16 7 MI: 3.31864240666 left to process: 57 +b a 5 9 MI: 3.31864240666 left to process: 56 +b a 16 3 MI: 3.30120080187 left to process: 55 +b a 16 10 MI: 3.28375919708 left to process: 54 +b a 16 14 MI: 3.25576592796 left to process: 53 +b a 5 19 MI: 3.25576592796 left to process: 52 +b b 16 10 MI: 3.23832432316 left to process: 51 +b a 16 15 MI: 3.23832432316 left to process: 50 +b b 5 14 MI: 3.23832432316 left to process: 49 +b d 5 9 MI: 3.23832432316 left to process: 48 +b d 16 18 MI: 3.23524200274 left to process: 47 +b a 16 16 MI: 3.22088271837 left to process: 46 +b a 16 6 MI: 3.22088271837 left to process: 45 +b b 5 13 MI: 3.20955611592 left to process: 44 +b b 16 9 MI: 3.19288944925 left to process: 43 +b b 16 19 MI: 3.19288944925 left to process: 42 +b a 16 20 MI: 3.19288944925 left to process: 41 +b d 16 7 MI: 3.17544784446 left to process: 40 +b a 16 12 MI: 3.17544784446 left to process: 39 +b d 16 8 MI: 3.15800623967 left to process: 38 +b d 16 10 MI: 3.15800623967 left to process: 37 +b b 5 11 MI: 3.15800623967 left to process: 36 +b d 5 5 MI: 3.15492391924 left to process: 35 +b d 16 13 MI: 3.13001297055 left to process: 34 +b d 16 1 MI: 3.12923803242 left to process: 33 +b d 16 4 MI: 3.12923803242 left to process: 32 +b d 16 14 MI: 3.12923803242 left to process: 31 +b d 16 19 MI: 3.11257136576 left to process: 30 +b a 16 11 MI: 3.09512976096 left to process: 29 +b a 16 4 MI: 3.09512976096 left to process: 28 +b b 5 17 MI: 3.09512976096 left to process: 27 +a a 14 13 MI: 3.09204744054 left to process: 26 +b b 16 15 MI: 3.06713649184 left to process: 25 +b a 16 8 MI: 3.03759334647 left to process: 24 +b a 16 18 MI: 3.03225328226 left to process: 23 +b b 16 20 MI: 3.02917096183 left to process: 22 +b b 16 6 MI: 3.01481167747 left to process: 21 +b d 16 6 MI: 3.00348507501 left to process: 20 +b a 16 1 MI: 2.98681840835 left to process: 19 +b d 7 15 MI: 2.98604347022 left to process: 18 +b d 5 2 MI: 2.98604347022 left to process: 17 +b d 16 11 MI: 2.96937680356 left to process: 16 +a d 9 12 MI: 2.94060859631 left to process: 15 +a a 8 2 MI: 2.93983365818 left to process: 14 +a a 10 7 MI: 2.93141127354 left to process: 13 +b a 16 17 MI: 2.92316699152 left to process: 12 +b b 16 21 MI: 2.88905872006 left to process: 11 +b d 16 17 MI: 2.84284890802 left to process: 10 +b b 16 12 MI: 2.8420739699 left to process: 9 +b a 16 5 MI: 2.83152230557 left to process: 8 +b b 5 4 MI: 2.79741403411 left to process: 7 +b b 7 18 MI: 2.79129903177 left to process: 6 +b b 16 2 MI: 2.77385742698 left to process: 5 +a d 10 3 MI: 2.76632101249 left to process: 4 +a b 10 3 MI: 2.6791304206 left to process: 3 +b b 16 8 MI: 2.65344453378 left to process: 2 +a d 13 16 MI: 2.59342263438 left to process: 1 +TOTAL 1D BONDS ENTROPY = -35.1908738589 +TOTAL 1D ANGLES ENTROPY = -40.9374626747 +TOTAL 1D DIHEDRALS ENTROPY = -29.1395352944 +TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 57.743838314 +TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 56.1443055918 +TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 49.5380467295 +TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 8.96329237226 +TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 8.30035224318 +TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 0 +TOTAL CONFIGURATIONAL ENTROPY = -285.957707079 diff --git a/scripts/ParentAnalysis/2.768_2.636_bondlength/log.txt b/scripts/ParentAnalysis/2.768_2.636_bondlength/log.txt new file mode 100644 index 0000000..531f616 --- /dev/null +++ b/scripts/ParentAnalysis/2.768_2.636_bondlength/log.txt @@ -0,0 +1,180 @@ +tc6000 +2021年 09月 02日 星期四 19:57:05 CST +Working directory is /public/home/QZX_HG/qzx/Dynamics/Software/Parent/test/PARENT-master +make: 对“all”无需做任何事。 + + + + + + BAT_builder, a program to convert a molecular dynamics trajectory from Cartesian to internal bond-angle-torsion coordinates + Copyright (C) 2015 Markus Fleck (member of the laboratory of Bojan Zagrovic, University of Vienna) + + This program is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License version 3 + as published by the Free Software Foundation. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program. If not, see . + + + + A scientific publication about this program has been released in the Journal of Chemical Theory and Computation: + "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems" + DOI: 10.1021/acs.jctc.5b01217 + + Please include this citation in works that publish results generated using + this program or any modifications of this program. + + + + + +Reading topology. +Building BAT topology. +Found 19 dihedrals/impropers. +Writing .bat trajectory. +Processed 30 frames. +Finished writing trajectory. +-------------------------------------------------------------------------- +The following command line options and corresponding MCA parameter have +been deprecated and replaced as follows: + + Command line options: + Deprecated: --cpus-per-proc, -cpus-per-proc, --cpus-per-rank, -cpus-per-rank + Replacement: --map-by :PE=N, default =NUMA + + Equivalent MCA parameter: + Deprecated: rmaps_base_cpus_per_proc + Replacement: rmaps_base_mapping_policy=:PE=N, default =NUMA + +The deprecated forms *will* disappear in a future version of Open MPI. +Please update to the new syntax. +-------------------------------------------------------------------------- +[tc6000:34461] SETTING BINDING TO CORE +[tc6000:34461] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..] +[tc6000:34461] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated +[tc6000:34461] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +MPI PROCESS: 0, NODENAME: tc6000, MAXTHREADS: 4, NUMTHREADS: 8 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1 + + + + + + PARENT, a parallel program to compute the configurational entropy from a molecular dynamics trajectory + Copyright (C) 2015 Markus Fleck (member of the laboratory of Bojan Zagrovic, University of Vienna) + + This program is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License version 3 + as published by the Free Software Foundation. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program. If not, see . + + + + A scientific publication about this program has been released in the Journal of Chemical Theory and Computation: + "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems" + DOI: 10.1021/acs.jctc.5b01217 + + Please include this citation in works that publish results generated using + this program or any modifications of this program. + + + + + +Reading file PARENT-master.bat . +PARENT-master.bat specs: +Precision: double #Atoms: 22 #Frames: 30 +Reading frame 0 and the following. +READIN AND DISTRIBUTION COMPLETED FOR MPI PROCESS 0. +CALCULATION OF EXTREMA COMPLETED FOR RANK 0. +1D BONDS CALCULATION COMPLETED FOR MPI PROCESS 0. +1D ANGLES CALCULATION COMPLETED FOR MPI PROCESS 0. +1D DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. +2D BONDS-BONDS, BONDS-ANGLES AND BONDS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. +2D ANGLES-ANGLES AND ANGLES-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. +2D DIHEDRALS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. +MPI PROCESS 0 FINISHED. +Initialization + readin time: 8.41912 +Calculation time: 0.009405 +Output time: 0.000129 +Total execution time: 8.42866 +PROGRAM FINISHED SUCCESSFULLY. +-------------------------------------------------------------------------- +The following command line options and corresponding MCA parameter have +been deprecated and replaced as follows: + + Command line options: + Deprecated: --cpus-per-proc, -cpus-per-proc, --cpus-per-rank, -cpus-per-rank + Replacement: --map-by :PE=N, default =NUMA + + Equivalent MCA parameter: + Deprecated: rmaps_base_cpus_per_proc + Replacement: rmaps_base_mapping_policy=:PE=N, default =NUMA + +The deprecated forms *will* disappear in a future version of Open MPI. +Please update to the new syntax. +-------------------------------------------------------------------------- +[tc6000:00732] SETTING BINDING TO CORE +[tc6000:00732] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..] +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3 + + + + + + A program to calculate the MIST approximation of the configurational entropy from the output of the PARENT program + Copyright (C) 2015 Markus Fleck, as a representative of the working group of Bojan Zagrovic, University of Vienna + + This program is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License version 3 + as published by the Free Software Foundation. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program. If not, see . + + + + A scientific publication about this program has been released in the Journal of Chemical Theory and Computation: + "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems" + DOI: 10.1021/acs.jctc.5b01217 + + Please include this citation in works that publish results generated using + this program or any modifications of this program. + + + + + +MPI PROCESS 0 FINISHED. +Initialization + readin time: 0.067803 +Calculation time: 0.001439 +Total execution time: 0.069242 +PROGRAM FINISHED SUCCESSFULLY. +[tc6000:00732] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated +[tc6000:00732] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +2021年 09月 02日 星期四 19:57:34 CST diff --git a/scripts/ParentAnalysis/2.84_2.73_bondlength.xtc b/scripts/ParentAnalysis/2.84_2.73_bondlength.xtc deleted file mode 100644 index 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-2.42842590618 +angle 4 -3.15674240993 +angle 5 -2.9532893645 +angle 6 -2.19068005834 +angle 7 -3.45323477244 +angle 8 -2.451405141 +angle 9 -2.58365615477 +angle 10 -2.30729799674 +angle 11 -4.0680965024 +angle 12 -1.86973657578 +angle 13 -3.19895481086 +angle 14 -4.15173204995 +angle 15 -3.98131327895 +angle 16 -3.80662511421 +angle 17 -2.33968316718 +angle 18 -3.55697010781 +angle 19 -3.45272659761 +angle 20 -2.99893721727 +dihedral 1 -2.10894910218 +dihedral 2 -1.12215284846 +dihedral 3 -1.05255230124 +dihedral 4 -2.61344542847 +dihedral 5 -1.59059298521 +dihedral 6 -2.5301333047 +dihedral 7 -2.75436650882 +dihedral 8 -2.197276828 +dihedral 9 -1.95995597755 +dihedral 10 -2.64095142314 +dihedral 11 -2.98483139006 +dihedral 12 -3.40275486095 +dihedral 13 -2.43979341595 +dihedral 14 -3.6486265746 +dihedral 15 -3.93377677937 +dihedral 16 -3.33679072319 +dihedral 17 -2.42611931213 +dihedral 18 -3.3383816209 +dihedral 19 -1.79747602743 +bond-bond 1 2 -4.84219797852 2.42806238086 +bond-bond 1 3 -4.98018127512 1.68377306373 +bond-bond 1 4 -5.06073072531 2.42806238086 +bond-bond 1 5 -4.98413470364 2.42806238086 +bond-bond 1 6 -6.05852509464 2.42806238086 +bond-bond 1 7 -5.04342425193 2.11367998734 +bond-bond 1 8 -3.08332507041 1.9128847786 +bond-bond 1 9 -5.56665102216 2.42806238086 +bond-bond 1 10 -5.48541544175 2.58525357762 +bond-bond 1 11 -5.66617335323 2.42806238086 +bond-bond 1 12 -4.95240443418 1.68377306373 +bond-bond 1 13 -6.92435568648 2.58525357762 +bond-bond 1 14 -6.46683421923 2.07007597536 +bond-bond 1 15 -6.09751228745 2.42806238086 +bond-bond 1 16 -5.0750888245 2.11367998734 +bond-bond 1 17 -5.00607872245 2.2708711841 +bond-bond 1 18 -5.08623951489 2.42806238086 +bond-bond 1 19 -5.20040917187 1.95648879058 +bond-bond 1 20 -5.49300857792 1.86928076662 +bond-bond 1 21 -6.41979070188 2.58525357762 +bond-bond 2 3 -6.51498077864 1.72737707571 +bond-bond 2 4 -6.75272142558 2.6288575896 +bond-bond 2 5 -6.67612540391 2.6288575896 +bond-bond 2 6 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-8.23616732586 2.47166639284 +dihedral-dihedral 17 19 -7.00964412592 2.78604878636 +dihedral-dihedral 18 19 -7.60752404117 2.47166639284 +TOTAL 1D BONDS ENTROPY = -53.8697826722 +TOTAL 1D ANGLES ENTROPY = -60.5037971468 +TOTAL 1D DIHEDRALS ENTROPY = -47.8789274123 +TOTAL 2D BONDS-BONDS ENTROPY = -1550.83866469 +TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 473.44301125 +TOTAL 2D BONDS-ANGLES ENTROPY = -3313.78593885 +TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 965.81054532 +TOTAL 2D BONDS-DIHEDRALS ENTROPY = -2961.72070808 +TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 932.737361646 +TOTAL 2D ANGLES-ANGLES ENTROPY = -1594.28725382 +TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 444.715108028 +TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -3012.98582922 +TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 905.835135179 +TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -1274.06832293 +TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 412.24762951 +TOTAL CONFIGURATIONAL ENTROPY = -4297.04129817 diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE_topology.txt b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE_topology.txt new file mode 100644 index 0000000..6b362d7 --- /dev/null +++ b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIE_topology.txt @@ -0,0 +1,63 @@ +#bond #atom1 #atom2 +1 8 5 +2 5 4 +3 4 6 +4 8 9 +5 8 10 +6 6 1 +7 6 7 +8 6 13 +9 10 11 +10 1 2 +11 1 3 +12 13 12 +13 13 16 +14 13 20 +15 12 15 +16 12 18 +17 20 14 +18 20 21 +19 20 22 +20 18 19 +21 14 17 +#angle #atom1 #atom2 #atom3 +1 8 5 4 +2 5 4 6 +3 4 8 9 +4 4 8 10 +5 4 6 1 +6 4 6 7 +7 4 6 13 +8 8 10 11 +9 6 1 2 +10 6 1 3 +11 6 13 12 +12 6 13 16 +13 6 13 20 +14 13 12 15 +15 13 12 18 +16 13 20 14 +17 13 20 21 +18 13 20 22 +19 12 18 19 +20 20 14 17 +#dihedral #atom1 #atom2 #atom3 #atom4 dihedral_type(common=0,pseudo=1,improper=-1) phaseangle_of(-1 if no phaseangle) +1 8 5 4 6 -1 -1 +2 5 4 8 9 0 -1 +3 5 4 8 10 0 2 +4 5 4 6 1 0 -1 +5 5 4 6 7 0 4 +6 5 4 6 13 0 4 +7 4 8 10 11 0 -1 +8 4 6 1 2 0 -1 +9 4 6 1 3 0 8 +10 4 6 13 12 0 -1 +11 4 6 13 16 0 10 +12 4 6 13 20 0 10 +13 6 13 12 15 0 14 +14 6 13 12 18 0 -1 +15 6 13 20 14 0 -1 +16 6 13 20 21 0 15 +17 6 13 20 22 0 15 +18 13 12 18 19 0 -1 +19 13 20 14 17 0 -1 diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIST.txt b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIST.txt new file mode 100644 index 0000000..147a747 --- /dev/null +++ b/scripts/ParentAnalysis/2.900_2.768_bondlength/PARENT-master_MIST.txt @@ -0,0 +1,69 @@ +b b 1 10 MI: 2.58525357762 left to process: 59 +b a 10 16 MI: 2.94323998312 left to process: 58 +a b 16 21 MI: 2.94323998312 left to process: 57 +b a 21 15 MI: 2.94323998312 left to process: 56 +b d 21 2 MI: 2.94323998312 left to process: 55 +d d 2 15 MI: 2.94323998312 left to process: 54 +d d 15 3 MI: 2.94323998312 left to process: 53 +b b 10 13 MI: 2.94323998312 left to process: 52 +a a 15 1 MI: 2.78604878636 left to process: 51 +a a 1 2 MI: 2.78604878636 left to process: 50 +b b 10 9 MI: 2.78604878636 left to process: 49 +b a 10 10 MI: 2.78604878636 left to process: 48 +d d 3 10 MI: 2.78604878636 left to process: 47 +d d 3 13 MI: 2.78604878636 left to process: 46 +a b 10 2 MI: 2.78604878636 left to process: 45 +b d 21 19 MI: 2.78604878636 left to process: 44 +b b 10 5 MI: 2.78604878636 left to process: 43 +d a 15 11 MI: 2.78604878636 left to process: 42 +d d 2 1 MI: 2.78604878636 left to process: 41 +b b 10 4 MI: 2.78604878636 left to process: 40 +b b 10 18 MI: 2.78604878636 left to process: 39 +b a 10 9 MI: 2.78604878636 left to process: 38 +b d 10 11 MI: 2.78604878636 left to process: 37 +b d 10 17 MI: 2.78604878636 left to process: 36 +d a 2 4 MI: 2.78604878636 left to process: 35 +d a 2 19 MI: 2.78604878636 left to process: 34 +b a 10 3 MI: 2.78604878636 left to process: 33 +b a 10 12 MI: 2.78604878636 left to process: 32 +b a 10 14 MI: 2.78604878636 left to process: 31 +d d 2 12 MI: 2.78604878636 left to process: 30 +d b 2 6 MI: 2.78604878636 left to process: 29 +b b 10 15 MI: 2.78604878636 left to process: 28 +d d 2 4 MI: 2.6288575896 left to process: 27 +d d 2 18 MI: 2.6288575896 left to process: 26 +d d 2 6 MI: 2.6288575896 left to process: 25 +d d 2 16 MI: 2.6288575896 left to process: 24 +b b 10 11 MI: 2.6288575896 left to process: 23 +b a 10 17 MI: 2.6288575896 left to process: 22 +a b 12 17 MI: 2.6288575896 left to process: 21 +b a 10 18 MI: 2.58525357762 left to process: 20 +b b 9 16 MI: 2.47166639284 left to process: 19 +b a 10 5 MI: 2.47166639284 left to process: 18 +b b 10 7 MI: 2.47166639284 left to process: 17 +a a 3 7 MI: 2.47166639284 left to process: 16 +b d 21 9 MI: 2.47166639284 left to process: 15 +a a 16 6 MI: 2.47166639284 left to process: 14 +d b 2 14 MI: 2.42806238086 left to process: 13 +d d 2 5 MI: 2.42806238086 left to process: 12 +b d 10 8 MI: 2.42806238086 left to process: 11 +a a 15 8 MI: 2.35614186275 left to process: 10 +b d 10 7 MI: 2.35614186275 left to process: 9 +b b 21 19 MI: 2.31447519608 left to process: 8 +a b 15 8 MI: 2.2708711841 left to process: 7 +b b 10 20 MI: 2.22726717212 left to process: 6 +d d 2 14 MI: 2.11367998734 left to process: 5 +b a 10 20 MI: 2.07007597536 left to process: 4 +b b 10 12 MI: 2.04175946923 left to process: 3 +b b 13 3 MI: 1.88456827247 left to process: 2 +d a 18 13 MI: 1.74798778077 left to process: 1 +TOTAL 1D BONDS ENTROPY = -53.8697826722 +TOTAL 1D ANGLES ENTROPY = -60.5037971468 +TOTAL 1D DIHEDRALS ENTROPY = -47.8789274123 +TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 35.4989979777 +TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 40.2015949767 +TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 23.7713681459 +TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 12.8715722212 +TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 10.1061341399 +TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 32.0878478383 +TOTAL CONFIGURATIONAL ENTROPY = -316.790022531 diff --git a/scripts/ParentAnalysis/2.900_2.768_bondlength/log.txt b/scripts/ParentAnalysis/2.900_2.768_bondlength/log.txt new file mode 100644 index 0000000..604639f --- /dev/null +++ b/scripts/ParentAnalysis/2.900_2.768_bondlength/log.txt @@ -0,0 +1,190 @@ +tc6000 +2021年 09月 02日 星期四 19:54:45 CST +Working directory is /public/home/QZX_HG/qzx/Dynamics/Software/Parent/test/PARENT-master +g++ -c src/util/io/io_binary.cpp -o obj/io_binary.o -Wall +g++ -c src/util/io/io_text.cpp -o obj/io_text.o -Wall +ld -r obj/io_binary.o obj/io_text.o -o obj/io.o +gcc -c src/util/io/xdrfile/xdrfile.c -o obj/xdrfile.o +gcc -c src/util/io/xdrfile/xdrfile_xtc.c -o obj/xdrfile_xtc.o +g++ src/BAT_builder/bat.cpp obj/xdrfile.o obj/xdrfile_xtc.o obj/io.o -o exec/BAT_builder.x -Wall +mpiCC -fopenmp src/PARENT/PARENT.cpp obj/io.o -o exec/PARENT.x -Wall +g++ -c src/util/util.cpp -o obj/util.o -Wall +mpiCC -fopenmp src/process_output/get_PAR_MIST.cpp obj/io.o obj/util.o -o exec/get_PAR_MIST.x -Wall +g++ src/process_output/get_PAR_info.cpp obj/io.o -o exec/get_PAR_info.x -Wall +g++ src/process_output/get_PAR_MIE.cpp obj/io.o obj/util.o -o exec/get_PAR_MIE.x -Wall + + + + + + BAT_builder, a program to convert a molecular dynamics trajectory from Cartesian to internal bond-angle-torsion coordinates + Copyright (C) 2015 Markus Fleck (member of the laboratory of Bojan Zagrovic, University of Vienna) + + This program is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License version 3 + as published by the Free Software Foundation. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program. If not, see . + + + + A scientific publication about this program has been released in the Journal of Chemical Theory and Computation: + "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems" + DOI: 10.1021/acs.jctc.5b01217 + + Please include this citation in works that publish results generated using + this program or any modifications of this program. + + + + + +Reading topology. +Building BAT topology. +Found 19 dihedrals/impropers. +Writing .bat trajectory. +Processed 12 frames. +Finished writing trajectory. +-------------------------------------------------------------------------- +The following command line options and corresponding MCA parameter have +been deprecated and replaced as follows: + + Command line options: + Deprecated: --cpus-per-proc, -cpus-per-proc, --cpus-per-rank, -cpus-per-rank + Replacement: --map-by :PE=N, default =NUMA + + Equivalent MCA parameter: + Deprecated: rmaps_base_cpus_per_proc + Replacement: rmaps_base_mapping_policy=:PE=N, default =NUMA + +The deprecated forms *will* disappear in a future version of Open MPI. +Please update to the new syntax. +-------------------------------------------------------------------------- +[tc6000:21123] SETTING BINDING TO CORE +[tc6000:21123] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..] +[tc6000:21123] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated +[tc6000:21123] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +MPI PROCESS: 0, NODENAME: tc6000, MAXTHREADS: 4, NUMTHREADS: 8 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0 + + + + + + PARENT, a parallel program to compute the configurational entropy from a molecular dynamics trajectory + Copyright (C) 2015 Markus Fleck (member of the laboratory of Bojan Zagrovic, University of Vienna) + + This program is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License version 3 + as published by the Free Software Foundation. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program. If not, see . + + + + A scientific publication about this program has been released in the Journal of Chemical Theory and Computation: + "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems" + DOI: 10.1021/acs.jctc.5b01217 + + Please include this citation in works that publish results generated using + this program or any modifications of this program. + + + + + +Reading file PARENT-master.bat . +PARENT-master.bat specs: +Precision: double #Atoms: 22 #Frames: 12 +Reading frame 0 and the following. +READIN AND DISTRIBUTION COMPLETED FOR MPI PROCESS 0. +CALCULATION OF EXTREMA COMPLETED FOR RANK 0. +1D BONDS CALCULATION COMPLETED FOR MPI PROCESS 0. +1D ANGLES CALCULATION COMPLETED FOR MPI PROCESS 0. +1D DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. +2D BONDS-BONDS, BONDS-ANGLES AND BONDS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. +2D ANGLES-ANGLES AND ANGLES-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. +2D DIHEDRALS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. +MPI PROCESS 0 FINISHED. +Initialization + readin time: 3.44417 +Calculation time: 0.00561 +Output time: 8.9e-05 +Total execution time: 3.44987 +PROGRAM FINISHED SUCCESSFULLY. +-------------------------------------------------------------------------- +The following command line options and corresponding MCA parameter have +been deprecated and replaced as follows: + + Command line options: + Deprecated: --cpus-per-proc, -cpus-per-proc, --cpus-per-rank, -cpus-per-rank + Replacement: --map-by :PE=N, default =NUMA + + Equivalent MCA parameter: + Deprecated: rmaps_base_cpus_per_proc + Replacement: rmaps_base_mapping_policy=:PE=N, default =NUMA + +The deprecated forms *will* disappear in a future version of Open MPI. +Please update to the new syntax. +-------------------------------------------------------------------------- +[tc6000:23072] SETTING BINDING TO CORE +[tc6000:23072] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..] +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1 + + + + + + A program to calculate the MIST approximation of the configurational entropy from the output of the PARENT program + Copyright (C) 2015 Markus Fleck, as a representative of the working group of Bojan Zagrovic, University of Vienna + + This program is free software: you can redistribute it and/or modify + it under the terms of the GNU General Public License version 3 + as published by the Free Software Foundation. + + This program is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License + along with this program. If not, see . + + + + A scientific publication about this program has been released in the Journal of Chemical Theory and Computation: + "PARENT: A Parallel Software Suite for the Calculation of Configurational Entropy in Biomolecular Systems" + DOI: 10.1021/acs.jctc.5b01217 + + Please include this citation in works that publish results generated using + this program or any modifications of this program. + + + + + +MPI PROCESS 0 FINISHED. +Initialization + readin time: 0.07611 +Calculation time: 0.001387 +Total execution time: 0.077497 +PROGRAM FINISHED SUCCESSFULLY. +[tc6000:23072] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated +[tc6000:23072] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +2021年 09月 02日 星期四 19:55:36 CST diff --git a/scripts/ParentAnalysis/2.90_2.84_bondlength.xtc b/scripts/ParentAnalysis/2.90_2.84_bondlength.xtc deleted file mode 100644 index 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b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIE.txt @@ -1,1846 +1,1846 @@ -bond 1 0.503364624566 -bond 2 -1.0725551267 -bond 3 -0.883244172097 -bond 4 -1.04472288316 -bond 5 -1.61451139269 -bond 6 -0.85677373501 -bond 7 -1.26013867993 -bond 8 0.0288468878042 -bond 9 -2.13727735267 -bond 10 -2.21567193923 -bond 11 -1.86559053538 -bond 12 -1.2451140183 -bond 13 -1.67638758633 -bond 14 -1.60400509499 -bond 15 -2.10526024278 -bond 16 -1.22748740062 -bond 17 -1.19221286599 -bond 18 -1.23074187731 -bond 19 -1.27220969489 -bond 20 -1.89703647651 -bond 21 -1.43877905083 -angle 1 -1.89259034645 -angle 2 -0.8182093901 -angle 3 -1.62098032191 -angle 4 -2.16048008051 -angle 5 -2.06901397296 -angle 6 -1.34617326461 -angle 7 -1.4456658647 -angle 8 -1.16575481084 -angle 9 -1.3229145364 -angle 10 -1.4305260406 -angle 11 -2.12233345508 -angle 12 -1.06999326007 -angle 13 -1.57469762323 -angle 14 -1.77318853835 -angle 15 -2.30406862577 -angle 16 -2.08751999003 -angle 17 -1.43023270504 -angle 18 -0.930042660409 -angle 19 -1.65483640562 -angle 20 -1.00855932088 -dihedral 1 0.0776801104813 -dihedral 2 -1.1147850969 -dihedral 3 -0.841003157772 -dihedral 4 -0.0508938015727 -dihedral 5 -0.830912864351 -dihedral 6 -1.73919202114 -dihedral 7 -0.911588064742 -dihedral 8 -1.55387633684 -dihedral 9 -0.813150570272 -dihedral 10 -1.41206351623 -dihedral 11 -1.35811509466 -dihedral 12 -1.97802990992 -dihedral 13 -0.365445398495 -dihedral 14 -1.05561120996 -dihedral 15 -2.22533096944 -dihedral 16 -1.1832228633 -dihedral 17 -0.884982507708 -dihedral 18 -0.643199100463 -dihedral 19 -0.919344174847 -bond-bond 1 2 -3.41332449426 2.84413399212 -bond-bond 1 3 -3.17309982524 2.79322027771 -bond-bond 1 4 -3.33125268172 2.78989442313 -bond-bond 1 5 -3.90733374817 2.79618698005 -bond-bond 1 6 -3.30573445726 2.95232534682 -bond-bond 1 7 -3.65647328753 2.89969923217 -bond-bond 1 8 -1.77150170391 2.30371321628 -bond-bond 1 9 -4.39345593086 2.75954320275 -bond-bond 1 10 -4.71894359942 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2.58115751866 -bond-dihedral 5 19 -5.15495514111 2.62109957358 -bond-dihedral 6 1 -3.79330434526 3.01421072073 -bond-dihedral 6 2 -4.90875319925 2.93719436734 -bond-dihedral 6 3 -4.45563527225 2.75785837947 -bond-dihedral 6 4 -4.02037983157 3.11271229499 -bond-dihedral 6 5 -4.42030338221 2.73261678285 -bond-dihedral 6 6 -4.96483504701 2.36886929087 -bond-dihedral 6 7 -4.76148055937 2.99311875962 -bond-dihedral 6 8 -5.24977338611 2.83912331426 -bond-dihedral 6 9 -4.61766949542 2.94774519014 -bond-dihedral 6 10 -5.05747737227 2.78864012103 -bond-dihedral 6 11 -5.21311721304 2.99822838337 -bond-dihedral 6 12 -5.78541659151 2.95061294658 -bond-dihedral 6 13 -4.09924052717 2.87702139366 -bond-dihedral 6 14 -5.00614820026 3.09376325529 -bond-dihedral 6 15 -5.89852260326 2.81641789881 -bond-dihedral 6 16 -4.88538489254 2.84538829423 -bond-dihedral 6 17 -4.69536346859 2.95360722588 -bond-dihedral 6 18 -4.20233734385 2.70236450837 -bond-dihedral 6 19 -4.58828722726 2.81216931741 -bond-dihedral 7 1 -4.06449064097 2.88203207152 -bond-dihedral 7 2 -5.15469789834 2.77977412151 -bond-dihedral 7 3 -4.77144272546 2.67030088776 -bond-dihedral 7 4 -4.33618728478 3.02515480328 -bond-dihedral 7 5 -4.80597358954 2.71492204526 -bond-dihedral 7 6 -5.21077974611 2.21144904504 -bond-dihedral 7 7 -4.93756250434 2.76583575967 -bond-dihedral 7 8 -5.53064946226 2.71663444549 -bond-dihedral 7 9 -4.96840832569 2.89511907549 -bond-dihedral 7 10 -5.37328482548 2.70108262932 -bond-dihedral 7 11 -5.52892466625 2.91067089166 -bond-dihedral 7 12 -6.0313612906 2.79319270076 -bond-dihedral 7 13 -4.41504798038 2.78946390195 -bond-dihedral 7 14 -5.25209289936 2.93634300946 -bond-dihedral 7 15 -6.17939867941 2.69392903004 -bond-dihedral 7 16 -5.16626096869 2.72289942546 -bond-dihedral 7 17 -5.11596505298 2.97084386534 -bond-dihedral 7 18 -4.62293892823 2.71960114783 -bond-dihedral 7 19 -4.90409468047 2.7246118257 -bond-dihedral 8 1 -2.36386572308 2.47039272137 -bond-dihedral 8 2 -3.48900435751 2.40306614841 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-5.17796405928 2.98979290504 -bond-dihedral 9 5 -5.57788760992 2.6096973929 -bond-dihedral 9 6 -6.06224630105 2.18577692724 -bond-dihedral 9 7 -5.74440790179 2.69554248438 -bond-dihedral 9 8 -6.30256348265 2.61140979314 -bond-dihedral 9 9 -5.81018510019 2.85975717725 -bond-dihedral 9 10 -6.21506159998 2.66572073108 -bond-dihedral 9 11 -6.33577006369 2.84037761637 -bond-dihedral 9 12 -6.83820668805 2.72289942546 -bond-dihedral 9 13 -5.22189337782 2.71917062665 -bond-dihedral 9 14 -6.0589382968 2.86604973417 -bond-dihedral 9 15 -6.98624407685 2.62363575474 -bond-dihedral 9 16 -5.97310636614 2.65260615016 -bond-dihedral 9 17 -5.92281045042 2.90055059004 -bond-dihedral 9 18 -5.35992157156 2.57944511842 -bond-dihedral 9 19 -5.71094007792 2.6543185504 -bond-dihedral 10 1 -5.12696095286 2.98896912411 -bond-dihedral 10 2 -6.25209958729 2.92164255116 -bond-dihedral 10 3 -5.90377579146 2.84710069447 -bond-dihedral 10 4 -5.46852035078 3.20195460998 -bond-dihedral 10 5 -5.86844390143 2.82185909785 -bond-dihedral 10 6 -6.30818143505 2.35331747469 -bond-dihedral 10 7 -6.03496419329 2.90770418932 -bond-dihedral 10 8 -6.62805115121 2.85850287514 -bond-dihedral 10 9 -6.06581001463 3.03698750513 -bond-dihedral 10 10 -6.54054926854 2.91281381308 -bond-dihedral 10 11 -6.66125773225 3.08747069837 -bond-dihedral 10 12 -7.23355711072 3.03985526158 -bond-dihedral 10 13 -5.54738104638 2.96626370866 -bond-dihedral 10 14 -6.38442596536 3.11314281617 -bond-dihedral 10 15 -7.27680036835 2.83579745969 -bond-dihedral 10 16 -6.33352541175 2.93463060922 -bond-dihedral 10 17 -6.14350398781 3.04284954087 -bond-dihedral 10 18 -5.65047786306 2.79160682337 -bond-dihedral 10 19 -6.07135912353 2.93634300946 -bond-dihedral 11 1 -4.63629299842 2.84838257352 -bond-dihedral 11 2 -5.72650025579 2.74612462351 -bond-dihedral 11 3 -5.37817645996 2.67158276682 -bond-dihedral 11 4 -4.90798964222 2.99150530527 -bond-dihedral 11 5 -5.34284456992 2.6463411702 -bond-dihedral 11 6 -5.78258210355 2.17779954704 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13 9 -5.47561194732 2.98607379072 -bond-dihedral 13 10 -5.88048844711 2.79203734455 -bond-dihedral 13 11 -6.07105966494 3.03655698395 -bond-dihedral 13 12 -6.57349628929 2.91907879305 -bond-dihedral 13 13 -4.99211435612 2.9502813713 -bond-dihedral 13 14 -5.79422789805 3.06222910175 -bond-dihedral 13 15 -6.75646505516 2.85474649938 -bond-dihedral 13 16 -5.70839596738 2.84878551775 -bond-dihedral 13 17 -5.55330592049 2.99193582646 -bond-dihedral 13 18 -5.06027979574 2.74069310895 -bond-dihedral 13 19 -5.44622967916 2.85049791799 -bond-dihedral 14 1 -4.50389192795 2.97756694344 -bond-dihedral 14 2 -5.66396193943 2.94517174754 -bond-dihedral 14 3 -5.28070676655 2.83569851379 -bond-dihedral 14 4 -4.84545132587 3.19055242931 -bond-dihedral 14 5 -5.35985878812 2.92494082878 -bond-dihedral 14 6 -5.93006257072 2.5868654546 -bond-dihedral 14 7 -5.44682654543 2.9312333857 -bond-dihedral 14 8 -6.07484488041 2.91696344858 -bond-dihedral 14 9 -5.44274098972 3.02558532446 -bond-dihedral 14 10 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2.85339325138 -bond-dihedral 18 15 -6.10198349577 2.64591064902 -bond-dihedral 18 16 -5.08884578505 2.67488104444 -bond-dihedral 18 17 -4.8988243611 2.78309997609 -bond-dihedral 18 18 -4.44072961341 2.56678863564 -bond-dihedral 18 19 -4.75681674272 2.60673069056 -bond-dihedral 19 1 -4.04623801251 2.8517084281 -bond-dihedral 19 2 -5.13644526988 2.74945047809 -bond-dihedral 19 3 -4.78812147405 2.67490862139 -bond-dihedral 19 4 -4.42272878749 3.09962529103 -bond-dihedral 19 5 -4.75278958401 2.64966702478 -bond-dihedral 19 6 -5.2274584947 2.21605677867 -bond-dihedral 19 7 -5.02410400705 2.84030624742 -bond-dihedral 19 8 -5.54732821085 2.72124217913 -bond-dihedral 19 9 -5.02001845134 2.93465818618 -bond-dihedral 19 10 -5.38996357407 2.70569036295 -bond-dihedral 19 11 -5.65039754601 3.02007275647 -bond-dihedral 19 12 -6.08297141625 2.83273181145 -bond-dihedral 19 13 -4.46665810602 2.82900301264 -bond-dihedral 19 14 -5.33863440206 3.01081349721 -bond-dihedral 19 15 -6.196077428 2.69853676367 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2.23591274925 +angle-dihedral 18 17 -6.7791899779 2.43070682621 +angle-dihedral 18 18 -6.77948991681 2.82309992093 +angle-dihedral 18 19 -6.58951211312 2.70042928395 +angle-dihedral 19 1 -5.78390084729 3.00348507501 +angle-dihedral 19 2 -5.56540060004 2.73453755541 +angle-dihedral 19 3 -6.02515197305 2.61257478596 +angle-dihedral 19 4 -5.90599351739 2.8148556389 +angle-dihedral 19 5 -6.10411126056 3.02917096183 +angle-dihedral 19 6 -6.83459616267 2.8148556389 +angle-dihedral 19 7 -7.34674179896 3.04969488705 +angle-dihedral 19 8 -6.90308730618 2.96937680356 +angle-dihedral 19 9 -6.18247645824 2.98681840835 +angle-dihedral 19 10 -7.86981369021 3.03225328226 +angle-dihedral 19 11 -7.15790018198 2.84362384615 +angle-dihedral 19 12 -7.43162315497 2.7519791602 +angle-dihedral 19 13 -7.08358059654 2.94138353444 +angle-dihedral 19 14 -8.30890582434 2.94060859631 +angle-dihedral 19 15 -8.32669896283 2.79741403411 +angle-dihedral 19 16 -6.86826034434 2.39654891624 +angle-dihedral 19 17 -6.94415520871 2.59134299321 +angle-dihedral 19 18 -6.94445514762 2.98373608792 +angle-dihedral 19 19 -6.81735382263 2.92394192964 +angle-dihedral 20 1 -4.86520783646 2.94060859631 +angle-dihedral 20 2 -4.70958406791 2.73453755541 +angle-dihedral 20 3 -5.04358248352 2.48682182855 +angle-dihedral 20 4 -5.05017698526 2.8148556389 +angle-dihedral 20 5 -5.12254177103 2.90341800442 +angle-dihedral 20 6 -5.97877963054 2.8148556389 +angle-dihedral 20 7 -6.42804878813 2.98681840835 +angle-dihedral 20 8 -6.11014725276 3.03225328226 +angle-dihedral 20 9 -5.38953640482 3.04969488705 +angle-dihedral 20 10 -7.01399715808 3.03225328226 +angle-dihedral 20 11 -6.23920717115 2.78074736744 +angle-dihedral 20 12 -6.57580662285 2.7519791602 +angle-dihedral 20 13 -6.22776406442 2.94138353444 +angle-dihedral 20 14 -7.39021281351 2.87773211761 +angle-dihedral 20 15 -7.47088243071 2.79741403411 +angle-dihedral 20 16 -6.13819676962 2.52230187365 +angle-dihedral 20 17 -6.08833867658 2.59134299321 +angle-dihedral 20 18 -6.08863861549 2.98373608792 +angle-dihedral 20 19 -5.9615372905 2.92394192964 +dihedral-dihedral 1 2 -3.53597605653 2.87695717948 +dihedral-dihedral 1 3 -3.80709799344 2.56636497392 +dihedral-dihedral 1 4 -3.67049793298 2.75120422207 +dihedral-dihedral 1 5 -3.88605728094 2.9829611498 +dihedral-dihedral 1 6 -4.66197705696 2.81408070078 +dihedral-dihedral 1 7 -5.11124621455 2.98604347022 +dihedral-dihedral 1 8 -4.73046820048 2.96860186543 +dihedral-dihedral 1 9 -3.94698087383 2.92316699152 +dihedral-dihedral 1 10 -5.7146361893 3.04891994893 +dihedral-dihedral 1 11 -4.85952811886 2.71709595061 +dihedral-dihedral 1 12 -5.19612757057 2.68832774337 +dihedral-dihedral 1 13 -4.91096149084 2.94060859631 +dihedral-dihedral 1 14 -6.01053376122 2.81408070078 +dihedral-dihedral 1 15 -6.09120337842 2.73376261728 +dihedral-dihedral 1 16 -4.63276475993 2.33289749941 +dihedral-dihedral 1 17 -4.8518541865 2.67088613858 +dihedral-dihedral 1 18 -4.77183604191 2.9829611498 +dihedral-dihedral 1 19 -4.78792927912 3.06636155372 +dihedral-dihedral 2 3 -3.63403262009 2.34285232823 +dihedral-dihedral 2 4 -3.64062712184 2.67088613858 +dihedral-dihedral 2 5 -3.6501154289 2.69657202539 +dihedral-dihedral 2 6 -4.63210624582 2.73376261728 +dihedral-dihedral 2 7 -4.8927459673 2.71709595061 +dihedral-dihedral 2 8 -4.63772091063 2.82540730323 +dihedral-dihedral 2 9 -3.79135710528 2.71709595061 +dihedral-dihedral 2 10 -5.47869433725 2.76253082453 +dihedral-dihedral 2 11 -4.70390435031 2.51102490971 +dihedral-dihedral 2 12 -5.04050380201 2.48225670246 +dihedral-dihedral 2 13 -4.88109067969 2.86029051281 +dihedral-dihedral 2 14 -5.91778647137 2.67088613858 +dihedral-dihedral 2 15 -5.93557960987 2.52769157638 +dihedral-dihedral 2 16 -4.54001747008 2.18970293721 +dihedral-dihedral 2 17 -4.75910689665 2.52769157638 +dihedral-dihedral 2 18 -4.61621227336 2.77689010889 +dihedral-dihedral 2 19 -4.56942903187 2.79741403411 +dihedral-dihedral 3 4 -3.84887258004 2.29741745432 +dihedral-dihedral 3 5 -4.19018488541 2.65492733945 +dihedral-dihedral 3 6 -4.77747522531 2.29741745432 +dihedral-dihedral 3 7 -5.28962086161 2.53225670246 +dihedral-dihedral 3 8 -4.90884284753 2.51481509767 +dihedral-dihedral 3 9 -4.12535552089 2.46938022376 +dihedral-dihedral 3 10 -5.81269275286 2.51481509767 +dihedral-dihedral 3 11 -5.24397380682 2.46938022376 +dihedral-dihedral 3 12 -5.37450221762 2.23454097561 +dihedral-dihedral 3 13 -5.08933613789 2.48682182855 +dihedral-dihedral 3 14 -6.25178488698 2.42317041172 +dihedral-dihedral 3 15 -6.33245450418 2.34285232823 +dihedral-dihedral 3 16 -5.01721044789 2.08518177256 +dihedral-dihedral 3 17 -5.01278722876 2.19965776603 +dihedral-dihedral 3 18 -4.88733421026 2.46629790333 +dihedral-dihedral 3 19 -4.76023288528 2.40650374506 +dihedral-dihedral 4 5 -3.99070834625 2.77689010889 +dihedral-dihedral 4 6 -4.92726428926 2.76864582686 +dihedral-dihedral 4 7 -5.23333888465 2.79741403411 +dihedral-dihedral 4 8 -4.91543734928 2.84284890802 +dihedral-dihedral 4 9 -4.25770298004 2.92316699152 +dihedral-dihedral 4 10 -5.7564107759 2.77997242932 +dihedral-dihedral 4 11 -5.10737374637 2.65421947191 +dihedral-dihedral 4 12 -5.38109671937 2.56257478596 +dihedral-dihedral 4 13 -5.09593063964 2.8148556389 +dihedral-dihedral 4 14 -6.25837938873 2.75120422207 +dihedral-dihedral 4 15 -6.33904900593 2.67088613858 +dihedral-dihedral 4 16 -4.81773390873 2.207144542 +dihedral-dihedral 4 17 -4.9565052518 2.46481509767 +dihedral-dihedral 4 18 -5.03712327421 2.93752627588 +dihedral-dihedral 4 19 -4.76682738702 2.73453755541 +dihedral-dihedral 5 6 -4.91931099152 2.77689010889 +dihedral-dihedral 5 7 -5.36858014912 2.94885287834 +dihedral-dihedral 5 8 -4.98780213504 2.93141127354 +dihedral-dihedral 5 9 -4.20431480839 2.88597639963 +dihedral-dihedral 5 10 -5.89165204036 2.93141127354 +dihedral-dihedral 5 11 -5.17973853213 2.74278183743 +dihedral-dihedral 5 12 -5.45346150513 2.65113715148 +dihedral-dihedral 5 13 -5.1054189467 2.84054152572 +dihedral-dihedral 5 14 -6.26786769579 2.77689010889 +dihedral-dihedral 5 15 -6.34853731299 2.69657202539 +dihedral-dihedral 5 16 -4.9529751732 2.35858338623 +dihedral-dihedral 5 17 -4.96599355886 2.49050098449 +dihedral-dihedral 5 18 -4.96629349777 2.88289407921 +dihedral-dihedral 5 19 -4.83919217278 2.82309992093 +dihedral-dihedral 6 7 -6.22481800863 2.86029051281 +dihedral-dihedral 6 8 -5.84403999455 2.84284890802 +dihedral-dihedral 6 9 -5.12342914661 2.86029051281 +dihedral-dihedral 6 10 -6.68501342117 2.77997242932 +dihedral-dihedral 6 11 -6.03597639164 2.65421947191 +dihedral-dihedral 6 12 -6.43545232205 2.68832774337 +dihedral-dihedral 6 13 -6.02453328491 2.8148556389 +dihedral-dihedral 6 14 -7.186982034 2.75120422207 +dihedral-dihedral 6 15 -7.2047751725 2.60800965987 +dihedral-dihedral 6 16 -5.87208951141 2.33289749941 +dihedral-dihedral 6 17 -5.94798437578 2.52769157638 +dihedral-dihedral 6 18 -5.82253135728 2.79433171368 +dihedral-dihedral 6 19 -5.758306511 2.79741403411 +dihedral-dihedral 7 8 -6.23043267344 2.95193519876 +dihedral-dihedral 7 9 -5.5098218255 2.96937680356 +dihedral-dihedral 7 10 -7.19715905747 3.01481167747 +dihedral-dihedral 7 11 -6.42236907053 2.76330576265 +dihedral-dihedral 7 12 -6.75896852223 2.73453755541 +dihedral-dihedral 7 13 -6.4109259638 2.92394192964 +dihedral-dihedral 7 14 -7.57337471289 2.86029051281 +dihedral-dihedral 7 15 -7.65404433009 2.77997242932 +dihedral-dihedral 7 16 -6.1956057116 2.37910731145 +dihedral-dihedral 7 17 -6.27150057597 2.57390138841 +dihedral-dihedral 7 18 -6.27180051488 2.96629448313 +dihedral-dihedral 7 19 -6.14469918989 2.90650032485 +dihedral-dihedral 8 9 -5.19192029013 3.01481167747 +dihedral-dihedral 8 10 -6.81638104339 2.99737007267 +dihedral-dihedral 8 11 -6.10446753516 2.80874063656 +dihedral-dihedral 8 12 -6.37819050816 2.71709595061 +dihedral-dihedral 8 13 -6.03014794972 2.90650032485 +dihedral-dihedral 8 14 -7.19259669881 2.84284890802 +dihedral-dihedral 8 15 -7.27326631602 2.76253082453 +dihedral-dihedral 8 16 -5.87770417622 2.42454218536 +dihedral-dihedral 8 17 -5.89072256189 2.55645978362 +dihedral-dihedral 8 18 -5.8910225008 2.94885287834 +dihedral-dihedral 8 19 -5.76392117581 2.88905872006 +dihedral-dihedral 9 10 -6.03289371675 2.95193519876 +dihedral-dihedral 9 11 -5.38385668722 2.82618224136 +dihedral-dihedral 9 12 -5.65757966021 2.73453755541 +dihedral-dihedral 9 13 -5.30953710178 2.92394192964 +dihedral-dihedral 9 14 -6.53486232958 2.92316699152 +dihedral-dihedral 9 15 -6.61553194678 2.84284890802 +dihedral-dihedral 9 16 -5.21996980698 2.50486026886 +dihedral-dihedral 9 17 -5.17011171395 2.57390138841 +dihedral-dihedral 9 18 -5.17041165286 2.96629448313 +dihedral-dihedral 9 19 -5.10618680657 2.96937680356 +dihedral-dihedral 10 11 -6.94544096178 2.74586415786 +dihedral-dihedral 10 12 -7.34491689219 2.77997242932 +dihedral-dihedral 10 13 -6.93399785505 2.90650032485 +dihedral-dihedral 10 14 -8.09644660414 2.84284890802 +dihedral-dihedral 10 15 -8.23999270004 2.82540730323 +dihedral-dihedral 10 16 -6.78155408155 2.42454218536 +dihedral-dihedral 10 17 -6.85744894592 2.61933626233 +dihedral-dihedral 10 18 -6.79487240612 2.94885287834 +dihedral-dihedral 10 19 -6.66777108114 2.88905872006 +dihedral-dihedral 11 12 -6.57012690525 2.5284665145 +dihedral-dihedral 11 13 -6.22208434682 2.71787088874 +dihedral-dihedral 11 14 -7.38453309591 2.65421947191 +dihedral-dihedral 11 15 -7.46520271311 2.57390138841 +dihedral-dihedral 11 16 -6.13251705202 2.29878922795 +dihedral-dihedral 11 17 -6.08265895898 2.36783034751 +dihedral-dihedral 11 18 -6.08295889789 2.76022344222 +dihedral-dihedral 11 19 -5.9558575729 2.70042928395 +dihedral-dihedral 12 13 -6.55868379852 2.68910268149 +dihedral-dihedral 12 14 -7.78400902631 2.68832774337 +dihedral-dihedral 12 15 -7.94499672701 2.68832774337 +dihedral-dihedral 12 16 -6.40624002502 2.207144542 +dihedral-dihedral 12 17 -6.48213488939 2.40193861897 +dihedral-dihedral 12 18 -6.4824348283 2.79433171368 +dihedral-dihedral 12 19 -6.35533350331 2.73453755541 +dihedral-dihedral 13 14 -7.43596646788 2.87773211761 +dihedral-dihedral 13 15 -7.45375960638 2.73453755541 +dihedral-dihedral 13 16 -6.05819746658 2.39654891624 +dihedral-dihedral 13 17 -6.19696880966 2.65421947191 +dihedral-dihedral 13 18 -6.13439226986 2.98373608792 +dihedral-dihedral 13 19 -5.94441446617 2.86106545094 +dihedral-dihedral 14 15 -8.67908483417 2.73376261728 +dihedral-dihedral 14 16 -7.28352269438 2.39577397811 +dihedral-dihedral 14 17 -7.35941755875 2.59056805508 +dihedral-dihedral 14 18 -7.23396454025 2.85720819239 +dihedral-dihedral 14 19 -7.10686321526 2.79741403411 +dihedral-dihedral 15 16 -7.30131583288 2.25257941591 +dihedral-dihedral 15 17 -7.50296365466 2.57312645029 +dihedral-dihedral 15 18 -7.37751063616 2.83976658759 +dihedral-dihedral 15 19 -7.18753283246 2.71709595061 +dihedral-dihedral 16 17 -6.10740151486 2.23513781112 +dihedral-dihedral 16 18 -5.85619553896 2.37602499102 +dihedral-dihedral 16 19 -5.72909421397 2.31623083274 +dihedral-dihedral 17 18 -6.13816144423 2.77689010889 +dihedral-dihedral 17 19 -5.94818364054 2.65421947191 +dihedral-dihedral 18 19 -5.86816549595 2.96629448313 +TOTAL 1D BONDS ENTROPY = -35.1908738589 +TOTAL 1D ANGLES ENTROPY = -40.9374626747 +TOTAL 1D DIHEDRALS ENTROPY = -29.1395352944 +TOTAL 2D BONDS-BONDS ENTROPY = -1264.98768093 +TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 561.170203747 +TOTAL 2D BONDS-ANGLES ENTROPY = -2721.6216515 +TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 1158.11745815 +TOTAL 2D BONDS-DIHEDRALS ENTROPY = -2350.89379124 +TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 1070.33694673 +TOTAL 2D ANGLES-ANGLES ENTROPY = -1318.79979414 +TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 540.988003323 +TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -2414.36585745 +TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 1053.76336074 +TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -985.606594636 +TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 461.094959336 +TOTAL CONFIGURATIONAL ENTROPY = -4950.73880386 diff --git a/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIST.txt b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIST.txt index 5133757..184365b 100644 --- a/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIST.txt +++ b/scripts/ParentAnalysis/PARENT-master/output/PARENT-master_MIST.txt @@ -1,69 +1,69 @@ -b d 1 4 MI: 3.11143041593 left to process: 59 -d d 4 1 MI: 3.26842014058 left to process: 58 -d d 4 14 MI: 3.2528683244 left to process: 57 -d a 4 18 MI: 3.21164439042 left to process: 56 -d a 14 7 MI: 3.20195460998 left to process: 55 -d b 4 10 MI: 3.20195460998 left to process: 54 -a d 18 11 MI: 3.20195460998 left to process: 53 -d a 14 2 MI: 3.19855738646 left to process: 52 -d a 4 12 MI: 3.19269535072 left to process: 51 -d b 4 14 MI: 3.19055242931 left to process: 50 -d a 4 1 MI: 3.18597227262 left to process: 49 -d a 4 11 MI: 3.17628249218 left to process: 48 -d a 4 20 MI: 3.17331578984 left to process: 47 -a b 20 17 MI: 3.1825750491 left to process: 46 -d d 4 17 MI: 3.14764367205 left to process: 45 -d d 4 9 MI: 3.14178163631 left to process: 44 -d a 4 4 MI: 3.14135111513 left to process: 43 -d a 14 14 MI: 3.12240207543 left to process: 42 -d a 17 19 MI: 3.12197155425 left to process: 41 -d b 4 13 MI: 3.11610951851 left to process: 40 -d b 4 6 MI: 3.11271229499 left to process: 39 -d a 4 3 MI: 3.10302251455 left to process: 38 -d a 4 10 MI: 3.10174063549 left to process: 37 -d d 11 12 MI: 3.10002823525 left to process: 36 -d b 4 19 MI: 3.09962529103 left to process: 35 -d a 4 5 MI: 3.09290221293 left to process: 34 -d a 4 6 MI: 3.09043740071 left to process: 33 -d b 4 21 MI: 3.08747069837 left to process: 32 -a b 20 16 MI: 3.08407347485 left to process: 31 -d d 4 16 MI: 3.0840458979 left to process: 30 -d a 4 9 MI: 3.08117814145 left to process: 29 -d d 4 13 MI: 3.07105783983 left to process: 28 -d b 4 20 MI: 3.06809113749 left to process: 27 -d d 4 7 MI: 3.04742969755 left to process: 26 -d d 4 5 MI: 3.04113714063 left to process: 25 -d b 4 2 MI: 3.03945231735 left to process: 24 -a d 18 2 MI: 3.03612646277 left to process: 23 -a a 18 15 MI: 3.02558532446 left to process: 22 -d b 4 7 MI: 3.02515480328 left to process: 21 -d d 14 19 MI: 3.02218810094 left to process: 20 -d d 4 15 MI: 3.01045434497 left to process: 19 -d a 11 17 MI: 3.00280854006 left to process: 18 -d d 14 10 MI: 2.99865890455 left to process: 17 -d d 11 8 MI: 2.99822838337 left to process: 16 -a b 14 3 MI: 2.99779786219 left to process: 15 -d b 4 15 MI: 2.99651598314 left to process: 14 -d b 4 11 MI: 2.99150530527 left to process: 13 -d b 4 9 MI: 2.98979290504 left to process: 12 -d b 4 4 MI: 2.98521274836 left to process: 11 -d d 11 3 MI: 2.97713642226 left to process: 10 -d b 4 12 MI: 2.95360722588 left to process: 9 -d a 14 8 MI: 2.95021000235 left to process: 8 -d b 4 18 MI: 2.9422050452 left to process: 7 -d b 14 5 MI: 2.93762488852 left to process: 6 -d d 13 18 MI: 2.91491947306 left to process: 5 -d a 4 16 MI: 2.89075421899 left to process: 4 -d a 11 13 MI: 2.87362417014 left to process: 3 -d b 4 8 MI: 2.63918757092 left to process: 2 -b d 14 6 MI: 2.5868654546 left to process: 1 -TOTAL 1D BONDS ENTROPY = -27.307508613 -TOTAL 1D ANGLES ENTROPY = -31.2277812136 -TOTAL 1D DIHEDRALS ENTROPY = -19.8030665481 -TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 0 -TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 9.26444638614 -TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 57.0750706431 -TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 3.02558532446 -TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 65.1509059465 -TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 46.0759982137 -TOTAL CONFIGURATIONAL ENTROPY = -258.930362889 +b b 1 5 MI: 2.86029051281 left to process: 59 +b b 5 16 MI: 3.38151888536 left to process: 58 +b b 16 7 MI: 3.31864240666 left to process: 57 +b a 5 9 MI: 3.31864240666 left to process: 56 +b a 16 3 MI: 3.30120080187 left to process: 55 +b a 16 10 MI: 3.28375919708 left to process: 54 +b a 16 14 MI: 3.25576592796 left to process: 53 +b a 5 19 MI: 3.25576592796 left to process: 52 +b b 16 10 MI: 3.23832432316 left to process: 51 +b a 16 15 MI: 3.23832432316 left to process: 50 +b b 5 14 MI: 3.23832432316 left to process: 49 +b d 5 9 MI: 3.23832432316 left to process: 48 +b d 16 18 MI: 3.23524200274 left to process: 47 +b a 16 16 MI: 3.22088271837 left to process: 46 +b a 16 6 MI: 3.22088271837 left to process: 45 +b b 5 13 MI: 3.20955611592 left to process: 44 +b b 16 9 MI: 3.19288944925 left to process: 43 +b b 16 19 MI: 3.19288944925 left to process: 42 +b a 16 20 MI: 3.19288944925 left to process: 41 +b d 16 7 MI: 3.17544784446 left to process: 40 +b a 16 12 MI: 3.17544784446 left to process: 39 +b d 16 8 MI: 3.15800623967 left to process: 38 +b d 16 10 MI: 3.15800623967 left to process: 37 +b b 5 11 MI: 3.15800623967 left to process: 36 +b d 5 5 MI: 3.15492391924 left to process: 35 +b d 16 13 MI: 3.13001297055 left to process: 34 +b d 16 1 MI: 3.12923803242 left to process: 33 +b d 16 4 MI: 3.12923803242 left to process: 32 +b d 16 14 MI: 3.12923803242 left to process: 31 +b d 16 19 MI: 3.11257136576 left to process: 30 +b a 16 11 MI: 3.09512976096 left to process: 29 +b a 16 4 MI: 3.09512976096 left to process: 28 +b b 5 17 MI: 3.09512976096 left to process: 27 +a a 14 13 MI: 3.09204744054 left to process: 26 +b b 16 15 MI: 3.06713649184 left to process: 25 +b a 16 8 MI: 3.03759334647 left to process: 24 +b a 16 18 MI: 3.03225328226 left to process: 23 +b b 16 20 MI: 3.02917096183 left to process: 22 +b b 16 6 MI: 3.01481167747 left to process: 21 +b d 16 6 MI: 3.00348507501 left to process: 20 +b a 16 1 MI: 2.98681840835 left to process: 19 +b d 7 15 MI: 2.98604347022 left to process: 18 +b d 5 2 MI: 2.98604347022 left to process: 17 +b d 16 11 MI: 2.96937680356 left to process: 16 +a d 9 12 MI: 2.94060859631 left to process: 15 +a a 8 2 MI: 2.93983365818 left to process: 14 +a a 10 7 MI: 2.93141127354 left to process: 13 +b a 16 17 MI: 2.92316699152 left to process: 12 +b b 16 21 MI: 2.88905872006 left to process: 11 +b d 16 17 MI: 2.84284890802 left to process: 10 +b b 16 12 MI: 2.8420739699 left to process: 9 +b a 16 5 MI: 2.83152230557 left to process: 8 +b b 5 4 MI: 2.79741403411 left to process: 7 +b b 7 18 MI: 2.79129903177 left to process: 6 +b b 16 2 MI: 2.77385742698 left to process: 5 +a d 10 3 MI: 2.76632101249 left to process: 4 +a b 10 3 MI: 2.6791304206 left to process: 3 +b b 16 8 MI: 2.65344453378 left to process: 2 +a d 13 16 MI: 2.59342263438 left to process: 1 +TOTAL 1D BONDS ENTROPY = -35.1908738589 +TOTAL 1D ANGLES ENTROPY = -40.9374626747 +TOTAL 1D DIHEDRALS ENTROPY = -29.1395352944 +TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 57.743838314 +TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 56.1443055918 +TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 49.5380467295 +TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 8.96329237226 +TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 8.30035224318 +TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 0 +TOTAL CONFIGURATIONAL ENTROPY = -285.957707079 diff --git a/scripts/ParentAnalysis/PARENT-master/output/log.txt b/scripts/ParentAnalysis/PARENT-master/output/log.txt index 3569983..531f616 100644 --- a/scripts/ParentAnalysis/PARENT-master/output/log.txt +++ b/scripts/ParentAnalysis/PARENT-master/output/log.txt @@ -1,7 +1,7 @@ -gw344.vampire -Tue Aug 3 14:16:07 CDT 2021 -Working directory is /home/tremblmt/EntropicIntermediates/ParentAnalysis/PARENT-master -make: Nothing to be done for `all'. +tc6000 +2021年 09月 02日 星期四 19:57:05 CST +Working directory is /public/home/QZX_HG/qzx/Dynamics/Software/Parent/test/PARENT-master +make: 对“all”无需做任何事。 @@ -39,7 +39,7 @@ Reading topology. Building BAT topology. Found 19 dihedrals/impropers. Writing .bat trajectory. -Processed 54 frames. +Processed 30 frames. Finished writing trajectory. -------------------------------------------------------------------------- The following command line options and corresponding MCA parameter have @@ -56,12 +56,15 @@ been deprecated and replaced as follows: The deprecated forms *will* disappear in a future version of Open MPI. Please update to the new syntax. -------------------------------------------------------------------------- -[gw344.vampire:17278] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../..][../../../../../..] -MPI PROCESS: 0, NODENAME: gw344.vampire, MAXTHREADS: 4, NUMTHREADS: 8 -Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 0 -Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 3 -Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 1 -Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 2 +[tc6000:34461] SETTING BINDING TO CORE +[tc6000:34461] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..] +[tc6000:34461] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated +[tc6000:34461] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +MPI PROCESS: 0, NODENAME: tc6000, MAXTHREADS: 4, NUMTHREADS: 8 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1 @@ -97,7 +100,7 @@ Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread numbe Reading file PARENT-master.bat . PARENT-master.bat specs: -Precision: double #Atoms: 22 #Frames: 54 +Precision: double #Atoms: 22 #Frames: 30 Reading frame 0 and the following. READIN AND DISTRIBUTION COMPLETED FOR MPI PROCESS 0. CALCULATION OF EXTREMA COMPLETED FOR RANK 0. @@ -108,13 +111,11 @@ CALCULATION OF EXTREMA COMPLETED FOR RANK 0. 2D ANGLES-ANGLES AND ANGLES-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. 2D DIHEDRALS-DIHEDRALS CALCULATION COMPLETED FOR MPI PROCESS 0. MPI PROCESS 0 FINISHED. -Initialization + readin time: 0.0230951 -Calculation time: 0.053645 -Output time: 0.00147197 -Total execution time: 0.078212 +Initialization + readin time: 8.41912 +Calculation time: 0.009405 +Output time: 0.000129 +Total execution time: 8.42866 PROGRAM FINISHED SUCCESSFULLY. -[gw344.vampire:17278] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated -[gw344.vampire:17278] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages -------------------------------------------------------------------------- The following command line options and corresponding MCA parameter have been deprecated and replaced as follows: @@ -130,11 +131,12 @@ been deprecated and replaced as follows: The deprecated forms *will* disappear in a future version of Open MPI. Please update to the new syntax. -------------------------------------------------------------------------- -[gw344.vampire:17287] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../..][../../../../../..] -Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 0 -Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 2 -Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 3 -Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread number 1 +[tc6000:00732] SETTING BINDING TO CORE +[tc6000:00732] MCW rank 0 bound to socket 0[core 0[hwt 0-1]], socket 0[core 1[hwt 0-1]], socket 0[core 2[hwt 0-1]], socket 0[core 3[hwt 0-1]]: [BB/BB/BB/BB/../../../../../..][../../../../../../../../../..] +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 0 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 1 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 2 +Initiated process = 0 of NCPU=1 processes on machine=tc6000, thread number 3 @@ -169,10 +171,10 @@ Initiated process = 0 of NCPU=1 processes on machine=gw344.vampire, thread numbe MPI PROCESS 0 FINISHED. -Initialization + readin time: 0.0219550966492 -Calculation time: 0.00230107435608 -Total execution time: 0.0242560743561 +Initialization + readin time: 0.067803 +Calculation time: 0.001439 +Total execution time: 0.069242 PROGRAM FINISHED SUCCESSFULLY. -[gw344.vampire:17287] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated -[gw344.vampire:17287] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages -Tue Aug 3 14:16:08 CDT 2021 +[tc6000:00732] 1 more process has sent help message help-orte-rmaps-base.txt / deprecated +[tc6000:00732] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages +2021年 09月 02日 星期四 19:57:34 CST diff --git a/scripts/ParentAnalysis/PARENT-master/output_analysis/D1_D2_conf.txt b/scripts/ParentAnalysis/PARENT-master/output_analysis/D1_D2_conf.txt deleted file mode 100644 index 313d040..0000000 --- a/scripts/ParentAnalysis/PARENT-master/output_analysis/D1_D2_conf.txt +++ /dev/null @@ -1,6 +0,0 @@ -PARENT-master D1_entopy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93 -PARENT-master D1_entopy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24 -PARENT-master D1_entopy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93 -PARENT-master D1_entopy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24 -PARENT-master D1_entopy_total -78.34 D2_MI_total 180.59 conf_entropy_total -258.93 -PARENT-master D1_entopy_total -214.23 D2_MI_total 121.01 conf_entropy_total -335.24 diff --git a/scripts/ParentAnalysis/PARENT-master/output_analysis/total_outputs.xls 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165 - 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 - 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 - 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 - 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 - 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 - 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 - 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 - 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 - 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 - 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 - 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 - 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 - 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 - 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 - 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 - 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 - 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 - 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 - 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 - 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 - 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 - 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 - 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 - 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 - 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 - 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 - 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 - 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 - 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 - 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 - 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 - 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 - 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 - 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 - 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 - 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 - 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 - 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 - 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 - 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 - 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 - 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 - 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 - 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 - 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 - 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 - 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 - 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 - 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 - 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 - 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 - 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 - 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 - 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 - 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 - 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 -1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 -1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 -1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 -1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 -1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 -1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 -[ Protein-H ] - 1 5 6 7 8 9 10 11 12 14 15 16 17 18 19 - 22 23 24 26 27 28 29 30 31 32 33 35 36 37 38 - 40 42 44 46 48 49 50 52 53 54 55 56 57 58 60 - 61 62 63 64 65 69 70 71 73 74 75 77 78 79 80 - 82 83 84 85 86 87 88 89 91 92 93 95 96 97 98 - 100 101 102 103 105 106 107 108 109 110 114 115 116 118 119 - 120 122 123 124 125 127 128 129 130 131 132 133 134 136 137 - 138 140 141 142 143 145 146 147 148 149 150 151 152 154 155 - 156 157 158 159 160 161 162 164 165 166 167 168 169 170 172 - 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 - 189 190 191 193 194 195 197 198 199 200 201 202 203 204 206 - 207 208 210 211 212 213 215 216 217 218 219 220 221 222 224 - 225 226 227 228 229 230 231 232 234 235 236 237 238 241 242 - 243 245 246 247 248 249 250 251 253 254 255 256 257 258 262 - 263 264 266 267 268 269 270 272 273 274 275 276 277 281 282 - 283 285 286 287 288 289 290 291 292 294 295 296 297 298 299 - 302 303 304 306 307 308 309 310 311 312 313 315 316 317 318 - 319 320 324 325 326 328 329 330 331 332 333 334 335 336 338 - 339 340 341 343 344 345 346 347 348 349 350 351 352 353 354 - 355 356 357 358 359 360 361 362 363 364 366 367 368 369 370 - 371 372 373 375 376 377 378 379 380 383 384 385 387 388 389 - 390 391 392 395 396 397 399 400 401 402 403 405 406 409 412 - 413 414 416 417 418 419 420 421 422 423 425 426 427 428 429 - 430 431 432 434 435 436 437 439 441 443 445 447 448 449 451 - 452 453 454 455 457 458 459 460 462 463 464 465 466 467 471 - 472 473 475 476 477 478 479 480 483 484 485 487 488 489 490 - 491 492 493 494 496 497 498 499 500 501 502 503 504 506 507 - 508 509 510 511 512 513 515 516 517 518 520 521 522 523 524 - 526 527 530 533 534 535 537 538 539 541 542 543 544 546 547 - 548 549 550 551 552 553 555 556 557 559 560 561 563 564 565 - 566 567 568 569 570 572 573 574 575 577 579 581 583 584 586 - 587 588 590 591 592 593 594 597 598 599 601 602 603 604 605 - 606 607 608 610 611 612 613 614 615 618 619 620 622 623 624 - 625 626 627 631 632 633 635 636 637 638 639 640 641 642 643 - 645 646 647 649 650 651 653 654 655 657 658 659 660 662 663 - 664 665 666 667 668 669 671 672 673 674 675 676 677 679 680 - 681 683 684 685 686 687 688 689 690 692 693 694 695 696 697 - 698 700 701 702 703 704 705 706 707 709 710 711 712 713 715 - 716 719 722 723 724 726 727 728 729 730 731 732 733 735 736 - 737 738 739 741 742 745 748 749 750 752 753 754 755 757 758 - 759 760 761 765 766 767 768 770 771 772 773 775 776 777 778 - 779 780 782 783 784 785 786 787 788 789 791 792 793 794 796 - 798 800 802 804 805 806 807 808 809 810 811 812 813 815 816 - 817 819 820 821 823 824 825 826 827 828 829 830 832 833 834 - 835 836 837 838 839 841 842 843 844 845 846 847 848 849 850 - 851 852 853 854 855 857 858 859 860 861 862 865 866 867 869 - 870 871 872 873 874 875 877 878 879 880 882 884 886 888 890 - 891 892 894 895 896 897 899 901 903 905 906 908 909 910 912 - 913 914 915 916 917 918 919 920 922 923 924 925 926 927 928 - 929 930 931 932 933 934 935 936 938 939 940 941 942 943 944 - 945 946 948 949 950 951 952 954 955 956 957 958 959 960 962 - 963 964 965 966 967 970 971 972 974 975 976 977 978 979 983 - 984 985 987 988 989 990 991 992 993 994 995 997 998 999 1000 -1001 1002 1003 1004 1006 1007 1008 1009 1010 1011 1012 1013 1015 1016 1017 -1018 1019 1021 1022 1023 1024 1025 1026 1027 1028 1029 1031 1032 1033 1034 -1036 1037 1039 1040 1042 1044 1046 1048 1049 1050 1052 1053 1054 1055 1056 -1057 1061 1062 1063 1065 1066 1067 1068 1069 1071 1072 1075 1078 1079 1080 -1082 1083 1084 1086 1087 1088 1089 1091 1092 1093 1094 -[ C-alpha ] - 5 14 26 35 52 60 73 82 91 100 105 118 127 136 145 - 154 164 172 181 189 197 206 215 224 234 245 253 266 272 285 - 294 306 315 328 338 343 351 358 366 375 387 399 416 425 434 - 451 457 462 475 487 496 506 515 520 537 546 555 563 572 590 - 601 610 622 635 645 653 662 671 683 692 700 709 726 735 752 - 757 765 770 782 791 807 815 823 832 841 849 857 869 877 894 - 912 922 930 938 948 954 962 974 987 997 1006 1015 1021 1031 1052 -1065 1082 1091 -[ Backbone ] - 1 5 10 12 14 22 24 26 31 33 35 48 50 52 56 - 58 60 69 71 73 78 80 82 87 89 91 96 98 100 101 - 103 105 114 116 118 123 125 127 132 134 136 141 143 145 150 - 152 154 160 162 164 168 170 172 178 180 181 185 187 189 193 - 195 197 202 204 206 211 213 215 220 222 224 230 232 234 241 - 243 245 249 251 253 262 264 266 268 270 272 281 283 285 290 - 292 294 302 304 306 311 313 315 324 326 328 334 336 338 339 - 341 343 348 350 351 355 357 358 362 364 366 371 373 375 383 - 385 387 395 397 399 412 414 416 421 423 425 430 432 434 447 - 449 451 453 455 457 458 460 462 471 473 475 483 485 487 492 - 494 496 502 504 506 511 513 515 516 518 520 533 535 537 542 - 544 546 551 553 555 559 561 563 568 570 572 586 588 590 597 - 599 601 606 608 610 618 620 622 631 633 635 641 643 645 649 - 651 653 658 660 662 667 669 671 679 681 683 688 690 692 696 - 698 700 705 707 709 722 724 726 731 733 735 748 750 752 753 - 755 757 758 761 765 766 768 770 778 780 782 787 789 791 804 - 806 807 811 813 815 819 821 823 828 830 832 837 839 841 846 - 848 849 853 855 857 865 867 869 873 875 877 890 892 894 908 - 910 912 918 920 922 927 929 930 934 936 938 944 946 948 950 - 952 954 958 960 962 970 972 974 983 985 987 993 995 997 1002 -1004 1006 1011 1013 1015 1017 1019 1021 1027 1029 1031 1048 1050 1052 1061 -1063 1065 1078 1080 1082 1087 1089 1091 1092 -[ MainChain ] - 1 5 10 11 12 14 22 23 24 26 31 32 33 35 48 - 49 50 52 56 57 58 60 69 70 71 73 78 79 80 82 - 87 88 89 91 96 97 98 100 101 102 103 105 114 115 116 - 118 123 124 125 127 132 133 134 136 141 142 143 145 150 151 - 152 154 160 161 162 164 168 169 170 172 178 179 180 181 185 - 186 187 189 193 194 195 197 202 203 204 206 211 212 213 215 - 220 221 222 224 230 231 232 234 241 242 243 245 249 250 251 - 253 262 263 264 266 268 269 270 272 281 282 283 285 290 291 - 292 294 302 303 304 306 311 312 313 315 324 325 326 328 334 - 335 336 338 339 340 341 343 348 349 350 351 355 356 357 358 - 362 363 364 366 371 372 373 375 383 384 385 387 395 396 397 - 399 412 413 414 416 421 422 423 425 430 431 432 434 447 448 - 449 451 453 454 455 457 458 459 460 462 471 472 473 475 483 - 484 485 487 492 493 494 496 502 503 504 506 511 512 513 515 - 516 517 518 520 533 534 535 537 542 543 544 546 551 552 553 - 555 559 560 561 563 568 569 570 572 586 587 588 590 597 598 - 599 601 606 607 608 610 618 619 620 622 631 632 633 635 641 - 642 643 645 649 650 651 653 658 659 660 662 667 668 669 671 - 679 680 681 683 688 689 690 692 696 697 698 700 705 706 707 - 709 722 723 724 726 731 732 733 735 748 749 750 752 753 754 - 755 757 758 759 760 761 765 766 767 768 770 778 779 780 782 - 787 788 789 791 804 805 806 807 811 812 813 815 819 820 821 - 823 828 829 830 832 837 838 839 841 846 847 848 849 853 854 - 855 857 865 866 867 869 873 874 875 877 890 891 892 894 908 - 909 910 912 918 919 920 922 927 928 929 930 934 935 936 938 - 944 945 946 948 950 951 952 954 958 959 960 962 970 971 972 - 974 983 984 985 987 993 994 995 997 1002 1003 1004 1006 1011 1012 -1013 1015 1017 1018 1019 1021 1027 1028 1029 1031 1048 1049 1050 1052 1061 -1062 1063 1065 1078 1079 1080 1082 1087 1088 1089 1091 1092 1093 1094 -[ MainChain+Cb ] - 1 5 6 10 11 12 14 15 22 23 24 26 27 31 32 - 33 35 36 48 49 50 52 53 56 57 58 60 61 69 70 - 71 73 74 78 79 80 82 83 87 88 89 91 92 96 97 - 98 100 101 102 103 105 106 114 115 116 118 119 123 124 125 - 127 128 132 133 134 136 137 141 142 143 145 146 150 151 152 - 154 155 160 161 162 164 165 168 169 170 172 173 178 179 180 - 181 182 185 186 187 189 190 193 194 195 197 198 202 203 204 - 206 207 211 212 213 215 216 220 221 222 224 225 230 231 232 - 234 235 241 242 243 245 246 249 250 251 253 254 262 263 264 - 266 267 268 269 270 272 273 281 282 283 285 286 290 291 292 - 294 295 302 303 304 306 307 311 312 313 315 316 324 325 326 - 328 329 334 335 336 338 339 340 341 343 344 348 349 350 351 - 352 355 356 357 358 359 362 363 364 366 367 371 372 373 375 - 376 383 384 385 387 388 395 396 397 399 400 412 413 414 416 - 417 421 422 423 425 426 430 431 432 434 435 447 448 449 451 - 452 453 454 455 457 458 459 460 462 463 471 472 473 475 476 - 483 484 485 487 488 492 493 494 496 497 502 503 504 506 507 - 511 512 513 515 516 517 518 520 521 533 534 535 537 538 542 - 543 544 546 547 551 552 553 555 556 559 560 561 563 564 568 - 569 570 572 573 586 587 588 590 591 597 598 599 601 602 606 - 607 608 610 611 618 619 620 622 623 631 632 633 635 636 641 - 642 643 645 646 649 650 651 653 654 658 659 660 662 663 667 - 668 669 671 672 679 680 681 683 684 688 689 690 692 693 696 - 697 698 700 701 705 706 707 709 710 722 723 724 726 727 731 - 732 733 735 736 748 749 750 752 753 754 755 757 758 759 760 - 761 765 766 767 768 770 771 778 779 780 782 783 787 788 789 - 791 792 804 805 806 807 808 811 812 813 815 816 819 820 821 - 823 824 828 829 830 832 833 837 838 839 841 842 846 847 848 - 849 850 853 854 855 857 858 865 866 867 869 870 873 874 875 - 877 878 890 891 892 894 895 908 909 910 912 913 918 919 920 - 922 923 927 928 929 930 931 934 935 936 938 939 944 945 946 - 948 949 950 951 952 954 955 958 959 960 962 963 970 971 972 - 974 975 983 984 985 987 988 993 994 995 997 998 1002 1003 1004 -1006 1007 1011 1012 1013 1015 1016 1017 1018 1019 1021 1022 1027 1028 1029 -1031 1032 1048 1049 1050 1052 1053 1061 1062 1063 1065 1066 1078 1079 1080 -1082 1083 1087 1088 1089 1091 1092 1093 1094 -[ MainChain+H ] - 1 2 3 4 5 10 11 12 13 14 22 23 24 25 26 - 31 32 33 34 35 48 49 50 51 52 56 57 58 59 60 - 69 70 71 72 73 78 79 80 81 82 87 88 89 90 91 - 96 97 98 99 100 101 102 103 104 105 114 115 116 117 118 - 123 124 125 126 127 132 133 134 135 136 141 142 143 144 145 - 150 151 152 153 154 160 161 162 163 164 168 169 170 171 172 - 178 179 180 181 185 186 187 188 189 193 194 195 196 197 202 - 203 204 205 206 211 212 213 214 215 220 221 222 223 224 230 - 231 232 233 234 241 242 243 244 245 249 250 251 252 253 262 - 263 264 265 266 268 269 270 271 272 281 282 283 284 285 290 - 291 292 293 294 302 303 304 305 306 311 312 313 314 315 324 - 325 326 327 328 334 335 336 337 338 339 340 341 342 343 348 - 349 350 351 355 356 357 358 362 363 364 365 366 371 372 373 - 374 375 383 384 385 386 387 395 396 397 398 399 412 413 414 - 415 416 421 422 423 424 425 430 431 432 433 434 447 448 449 - 450 451 453 454 455 456 457 458 459 460 461 462 471 472 473 - 474 475 483 484 485 486 487 492 493 494 495 496 502 503 504 - 505 506 511 512 513 514 515 516 517 518 519 520 533 534 535 - 536 537 542 543 544 545 546 551 552 553 554 555 559 560 561 - 562 563 568 569 570 571 572 586 587 588 589 590 597 598 599 - 600 601 606 607 608 609 610 618 619 620 621 622 631 632 633 - 634 635 641 642 643 644 645 649 650 651 652 653 658 659 660 - 661 662 667 668 669 670 671 679 680 681 682 683 688 689 690 - 691 692 696 697 698 699 700 705 706 707 708 709 722 723 724 - 725 726 731 732 733 734 735 748 749 750 751 752 753 754 755 - 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 - 778 779 780 781 782 787 788 789 790 791 804 805 806 807 811 - 812 813 814 815 819 820 821 822 823 828 829 830 831 832 837 - 838 839 840 841 846 847 848 849 853 854 855 856 857 865 866 - 867 868 869 873 874 875 876 877 890 891 892 893 894 908 909 - 910 911 912 918 919 920 921 922 927 928 929 930 934 935 936 - 937 938 944 945 946 947 948 950 951 952 953 954 958 959 960 - 961 962 970 971 972 973 974 983 984 985 986 987 993 994 995 - 996 997 1002 1003 1004 1005 1006 1011 1012 1013 1014 1015 1017 1018 1019 -1020 1021 1027 1028 1029 1030 1031 1048 1049 1050 1051 1052 1061 1062 1063 -1064 1065 1078 1079 1080 1081 1082 1087 1088 1089 1090 1091 1092 1093 1094 - -[ SideChain ] - 6 7 8 9 15 16 17 18 19 20 21 27 28 29 30 - 36 37 38 39 40 41 42 43 44 45 46 47 53 54 55 - 61 62 63 64 65 66 67 68 74 75 76 77 83 84 85 - 86 92 93 94 95 106 107 108 109 110 111 112 113 119 120 - 121 122 128 129 130 131 137 138 139 140 146 147 148 149 155 - 156 157 158 159 165 166 167 173 174 175 176 177 182 183 184 - 190 191 192 198 199 200 201 207 208 209 210 216 217 218 219 - 225 226 227 228 229 235 236 237 238 239 240 246 247 248 254 - 255 256 257 258 259 260 261 267 273 274 275 276 277 278 279 - 280 286 287 288 289 295 296 297 298 299 300 301 307 308 309 - 310 316 317 318 319 320 321 322 323 329 330 331 332 333 344 - 345 346 347 352 353 354 359 360 361 367 368 369 370 376 377 - 378 379 380 381 382 388 389 390 391 392 393 394 400 401 402 - 403 404 405 406 407 408 409 410 411 417 418 419 420 426 427 - 428 429 435 436 437 438 439 440 441 442 443 444 445 446 452 - 463 464 465 466 467 468 469 470 476 477 478 479 480 481 482 - 488 489 490 491 497 498 499 500 501 507 508 509 510 521 522 - 523 524 525 526 527 528 529 530 531 532 538 539 540 541 547 - 548 549 550 556 557 558 564 565 566 567 573 574 575 576 577 - 578 579 580 581 582 583 584 585 591 592 593 594 595 596 602 - 603 604 605 611 612 613 614 615 616 617 623 624 625 626 627 - 628 629 630 636 637 638 639 640 646 647 648 654 655 656 657 - 663 664 665 666 672 673 674 675 676 677 678 684 685 686 687 - 693 694 695 701 702 703 704 710 711 712 713 714 715 716 717 - 718 719 720 721 727 728 729 730 736 737 738 739 740 741 742 - 743 744 745 746 747 771 772 773 774 775 776 777 783 784 785 - 786 792 793 794 795 796 797 798 799 800 801 802 803 808 809 - 810 816 817 818 824 825 826 827 833 834 835 836 842 843 844 - 845 850 851 852 858 859 860 861 862 863 864 870 871 872 878 - 879 880 881 882 883 884 885 886 887 888 889 895 896 897 898 - 899 900 901 902 903 904 905 906 907 913 914 915 916 917 923 - 924 925 926 931 932 933 939 940 941 942 943 949 955 956 957 - 963 964 965 966 967 968 969 975 976 977 978 979 980 981 982 - 988 989 990 991 992 998 999 1000 1001 1007 1008 1009 1010 1016 1022 -1023 1024 1025 1026 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 -1043 1044 1045 1046 1047 1053 1054 1055 1056 1057 1058 1059 1060 1066 1067 -1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1083 1084 1085 1086 -[ SideChain-H ] - 6 7 8 9 15 16 17 18 19 27 28 29 30 36 37 - 38 40 42 44 46 53 54 55 61 62 63 64 65 74 75 - 77 83 84 85 86 92 93 95 106 107 108 109 110 119 120 - 122 128 129 130 131 137 138 140 146 147 148 149 155 156 157 - 158 159 165 166 167 173 174 175 176 177 182 183 184 190 191 - 198 199 200 201 207 208 210 216 217 218 219 225 226 227 228 - 229 235 236 237 238 246 247 248 254 255 256 257 258 267 273 - 274 275 276 277 286 287 288 289 295 296 297 298 299 307 308 - 309 310 316 317 318 319 320 329 330 331 332 333 344 345 346 - 347 352 353 354 359 360 361 367 368 369 370 376 377 378 379 - 380 388 389 390 391 392 400 401 402 403 405 406 409 417 418 - 419 420 426 427 428 429 435 436 437 439 441 443 445 452 463 - 464 465 466 467 476 477 478 479 480 488 489 490 491 497 498 - 499 500 501 507 508 509 510 521 522 523 524 526 527 530 538 - 539 541 547 548 549 550 556 557 564 565 566 567 573 574 575 - 577 579 581 583 584 591 592 593 594 602 603 604 605 611 612 - 613 614 615 623 624 625 626 627 636 637 638 639 640 646 647 - 654 655 657 663 664 665 666 672 673 674 675 676 677 684 685 - 686 687 693 694 695 701 702 703 704 710 711 712 713 715 716 - 719 727 728 729 730 736 737 738 739 741 742 745 771 772 773 - 775 776 777 783 784 785 786 792 793 794 796 798 800 802 808 - 809 810 816 817 824 825 826 827 833 834 835 836 842 843 844 - 845 850 851 852 858 859 860 861 862 870 871 872 878 879 880 - 882 884 886 888 895 896 897 899 901 903 905 906 913 914 915 - 916 917 923 924 925 926 931 932 933 939 940 941 942 943 949 - 955 956 957 963 964 965 966 967 975 976 977 978 979 988 989 - 990 991 992 998 999 1000 1001 1007 1008 1009 1010 1016 1022 1023 1024 -1025 1026 1032 1033 1034 1036 1037 1039 1040 1042 1044 1046 1053 1054 1055 -1056 1057 1066 1067 1068 1069 1071 1072 1075 1083 1084 1086 -[ r_1 ] - 1 2 3 4 5 6 7 8 9 10 11 -[ r_2 ] - 12 13 14 15 16 17 18 19 20 21 22 23 diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIE.txt b/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIE.txt deleted file mode 100644 index 9cdbd3d..0000000 --- a/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIE.txt +++ /dev/null @@ -1,16 +0,0 @@ -TOTAL 1D BONDS ENTROPY = -3810.55493869 -TOTAL 1D ANGLES ENTROPY = -1615.74511662 -TOTAL 1D DIHEDRALS ENTROPY = -35.8704508614 -TOTAL 2D BONDS-BONDS ENTROPY = -4446458.15427 -TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 285332.16122 -TOTAL 2D BONDS-ANGLES ENTROPY = -6494248.23603 -TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 567112.830517 -TOTAL 2D BONDS-DIHEDRALS ENTROPY = -4749000.27286 -TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 552478.431962 -TOTAL 2D ANGLES-ANGLES ENTROPY = -2044504.83721 -TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 281726.914978 -TOTAL 2D ANGLES-DIHEDRALS ENTROPY = -2351592.39601 -TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 549643.941434 -TOTAL 2D DIHEDRALS-DIHEDRALS ENTROPY = -306970.523659 -TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 267871.73222 -TOTAL CONFIGURATIONAL ENTROPY = -2509628.18284 diff --git a/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIST.txt b/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIST.txt deleted file mode 100644 index 627430e..0000000 --- a/scripts/ParentAnalysis/PARENT-master/test_system/sample_output/sample_output_MIST.txt +++ /dev/null @@ -1,10 +0,0 @@ -TOTAL 1D BONDS ENTROPY = -3810.55493869 -TOTAL 1D ANGLES ENTROPY = -1615.74511662 -TOTAL 1D DIHEDRALS ENTROPY = -35.8704508614 -TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 4.29141248555 -TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 30.6206219578 -TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 705.499044013 -TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 45.7578340911 -TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 709.723177047 -TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 695.504048445 -TOTAL CONFIGURATIONAL ENTROPY = -7653.56664421 diff --git a/scripts/ParentAnalysis/PARENT-master/total_outputs/2.84_2.73_bondlength_MIST.txt b/scripts/ParentAnalysis/PARENT-master/total_outputs/2.84_2.73_bondlength_MIST.txt deleted file mode 100644 index 4c19252..0000000 --- a/scripts/ParentAnalysis/PARENT-master/total_outputs/2.84_2.73_bondlength_MIST.txt +++ /dev/null @@ -1,69 +0,0 @@ -b d 1 4 MI: 3.11143041593 left to process: 59 -d d 4 1 MI: 3.26842014058 left to process: 58 -d d 4 14 MI: 3.2528683244 left to process: 57 -d a 4 18 MI: 3.21164439042 left to process: 56 -d b 4 10 MI: 3.20195460998 left to process: 55 -d a 14 7 MI: 3.20195460998 left to process: 54 -a d 18 11 MI: 3.20195460998 left to process: 53 -d a 14 2 MI: 3.19855738646 left to process: 52 -d a 4 12 MI: 3.19269535072 left to process: 51 -d b 4 14 MI: 3.19055242931 left to process: 50 -d a 4 1 MI: 3.18597227262 left to process: 49 -d a 4 11 MI: 3.17628249218 left to process: 48 -d a 4 20 MI: 3.17331578984 left to process: 47 -a b 20 17 MI: 3.1825750491 left to process: 46 -d d 4 17 MI: 3.14764367205 left to process: 45 -d d 4 9 MI: 3.14178163631 left to process: 44 -d a 4 4 MI: 3.14135111513 left to process: 43 -d a 14 14 MI: 3.12240207543 left to process: 42 -d a 17 19 MI: 3.12197155425 left to process: 41 -d b 4 13 MI: 3.11610951851 left to process: 40 -d b 4 6 MI: 3.11271229499 left to process: 39 -d a 4 3 MI: 3.10302251455 left to process: 38 -d a 4 10 MI: 3.10174063549 left to process: 37 -d d 11 12 MI: 3.10002823525 left to process: 36 -d b 4 19 MI: 3.09962529103 left to process: 35 -d a 4 5 MI: 3.09290221293 left to process: 34 -d a 4 6 MI: 3.09043740071 left to process: 33 -d b 4 21 MI: 3.08747069837 left to process: 32 -a b 20 16 MI: 3.08407347485 left to process: 31 -d d 4 16 MI: 3.0840458979 left to process: 30 -d a 4 9 MI: 3.08117814145 left to process: 29 -d d 4 13 MI: 3.07105783983 left to process: 28 -d b 4 20 MI: 3.06809113749 left to process: 27 -d d 4 7 MI: 3.04742969755 left to process: 26 -d d 4 5 MI: 3.04113714063 left to process: 25 -d b 4 2 MI: 3.03945231735 left to process: 24 -a d 18 2 MI: 3.03612646277 left to process: 23 -a a 18 15 MI: 3.02558532446 left to process: 22 -d b 4 7 MI: 3.02515480328 left to process: 21 -d d 14 19 MI: 3.02218810094 left to process: 20 -d d 4 15 MI: 3.01045434497 left to process: 19 -d a 11 17 MI: 3.00280854006 left to process: 18 -d d 14 10 MI: 2.99865890455 left to process: 17 -d d 11 8 MI: 2.99822838337 left to process: 16 -a b 14 3 MI: 2.99779786219 left to process: 15 -d b 4 15 MI: 2.99651598314 left to process: 14 -d b 4 11 MI: 2.99150530527 left to process: 13 -d b 4 9 MI: 2.98979290504 left to process: 12 -d b 4 4 MI: 2.98521274836 left to process: 11 -d d 11 3 MI: 2.97713642226 left to process: 10 -d b 4 12 MI: 2.95360722588 left to process: 9 -d a 14 8 MI: 2.95021000235 left to process: 8 -d b 4 18 MI: 2.9422050452 left to process: 7 -d b 14 5 MI: 2.93762488852 left to process: 6 -d d 13 18 MI: 2.91491947306 left to process: 5 -d a 4 16 MI: 2.89075421899 left to process: 4 -d a 11 13 MI: 2.87362417014 left to process: 3 -d b 4 8 MI: 2.63918757092 left to process: 2 -b d 14 6 MI: 2.5868654546 left to process: 1 -TOTAL 1D BONDS ENTROPY = -27.307508613 -TOTAL 1D ANGLES ENTROPY = -31.2277812136 -TOTAL 1D DIHEDRALS ENTROPY = -19.8030665481 -TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 0 -TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 9.26444638614 -TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 57.0750706431 -TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 3.02558532446 -TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 65.1509059465 -TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 46.0759982137 -TOTAL CONFIGURATIONAL ENTROPY = -258.930362889 diff --git a/scripts/ParentAnalysis/PARENT-master/total_outputs/2.90_2.84_bondlength_MIST.txt b/scripts/ParentAnalysis/PARENT-master/total_outputs/2.90_2.84_bondlength_MIST.txt deleted file mode 100644 index 1bc3bf7..0000000 --- a/scripts/ParentAnalysis/PARENT-master/total_outputs/2.90_2.84_bondlength_MIST.txt +++ /dev/null @@ -1,69 +0,0 @@ -b b 1 10 MI: 2.20842613589 left to process: 59 -b b 10 4 MI: 2.20842613589 left to process: 58 -b a 4 15 MI: 2.20842613589 left to process: 57 -a b 15 18 MI: 2.20842613589 left to process: 56 -b a 18 4 MI: 2.20842613589 left to process: 55 -b a 18 7 MI: 2.20842613589 left to process: 54 -b a 18 14 MI: 2.20842613589 left to process: 53 -b a 18 16 MI: 2.20842613589 left to process: 52 -b d 18 9 MI: 2.20842613589 left to process: 51 -b d 18 12 MI: 2.20842613589 left to process: 50 -b d 18 18 MI: 2.20842613589 left to process: 49 -b a 18 8 MI: 2.20842613589 left to process: 48 -b b 18 19 MI: 2.20842613589 left to process: 47 -b b 18 21 MI: 2.20842613589 left to process: 46 -b b 21 11 MI: 2.20842613589 left to process: 45 -b b 4 13 MI: 2.20842613589 left to process: 44 -d d 18 15 MI: 2.20842613589 left to process: 43 -b b 4 14 MI: 2.20842613589 left to process: 42 -b d 4 7 MI: 2.20842613589 left to process: 41 -b a 18 2 MI: 2.20842613589 left to process: 40 -b a 18 3 MI: 2.20842613589 left to process: 39 -b a 18 10 MI: 2.20842613589 left to process: 38 -b d 18 2 MI: 2.20842613589 left to process: 37 -b d 18 3 MI: 2.20842613589 left to process: 36 -b d 18 5 MI: 2.20842613589 left to process: 35 -b d 18 13 MI: 2.20842613589 left to process: 34 -b d 18 1 MI: 2.20842613589 left to process: 33 -b b 4 6 MI: 2.20842613589 left to process: 32 -b d 4 4 MI: 2.20842613589 left to process: 31 -b d 18 14 MI: 2.20842613589 left to process: 30 -b d 18 19 MI: 2.20842613589 left to process: 29 -b b 4 5 MI: 2.20842613589 left to process: 28 -b b 4 9 MI: 2.20842613589 left to process: 27 -b b 4 16 MI: 2.20842613589 left to process: 26 -a a 15 9 MI: 2.20842613589 left to process: 25 -b a 11 18 MI: 2.20842613589 left to process: 24 -d a 15 1 MI: 1.89404374237 left to process: 23 -b a 18 12 MI: 1.89404374237 left to process: 22 -b d 18 6 MI: 1.89404374237 left to process: 21 -b d 11 17 MI: 1.89404374237 left to process: 20 -a d 1 11 MI: 1.89404374237 left to process: 19 -b a 11 11 MI: 1.89404374237 left to process: 18 -b a 18 17 MI: 1.89404374237 left to process: 17 -b a 18 20 MI: 1.89404374237 left to process: 16 -b d 18 8 MI: 1.89404374237 left to process: 15 -b a 4 19 MI: 1.89404374237 left to process: 14 -b b 4 8 MI: 1.89404374237 left to process: 13 -b a 11 6 MI: 1.89404374237 left to process: 12 -b b 4 12 MI: 1.89404374237 left to process: 11 -b b 4 15 MI: 1.89404374237 left to process: 10 -b a 4 5 MI: 1.89404374237 left to process: 9 -b b 4 17 MI: 1.89404374237 left to process: 8 -b b 21 2 MI: 1.89404374237 left to process: 7 -b b 1 3 MI: 1.89404374237 left to process: 6 -b a 18 13 MI: 1.57966134885 left to process: 5 -b d 18 10 MI: 1.57966134885 left to process: 4 -b b 4 7 MI: 1.57966134885 left to process: 3 -b b 4 20 MI: 1.49245332489 left to process: 2 -a d 1 16 MI: 1.17807093137 left to process: 1 -TOTAL 1D BONDS ENTROPY = -73.3898736609 -TOTAL 1D ANGLES ENTROPY = -76.0134195459 -TOTAL 1D DIHEDRALS ENTROPY = -64.8293842059 -TOTAL 2D BONDS-BONDS MUTUAL INFORMATION = 38.7290646228 -TOTAL 2D BONDS-ANGLES MUTUAL INFORMATION = 39.1306550403 -TOTAL 2D BONDS-DIHEDRALS MUTUAL INFORMATION = 33.7629062067 -TOTAL 2D ANGLES-ANGLES MUTUAL INFORMATION = 2.20842613589 -TOTAL 2D ANGLES-DIHEDRALS MUTUAL INFORMATION = 4.96615841612 -TOTAL 2D DIHEDRALS-DIHEDRALS MUTUAL INFORMATION = 2.20842613589 -TOTAL CONFIGURATIONAL ENTROPY = -335.238313971 diff --git a/scripts/ParentAnalysis/entropy_anal.py b/scripts/ParentAnalysis/entropy_anal.py deleted file mode 100644 index 1bd18fb..0000000 --- a/scripts/ParentAnalysis/entropy_anal.py +++ /dev/null @@ -1,69 +0,0 @@ -import os -import pandas as pd -from glob import glob -def Total_Entropy(filename): - total = [] - with open (filename,'r') as fr: - line_list = fr.readlines() - for line in line_list: - words = line.split() - #print(words) - if words[0] == 'TOTAL' and words[1] == 'CONFIGURATIONAL': - words[4]= float(words[4]) - file = filename.split('/') - #total_entropy = '%s\t%s\t%s\t%s : %.2f'%(file[1],words[0],words[1],words[2],words[4]) - total_entropy = '%s\t : %.2f'%(file[1],words[4]) - #print(total_entropy) - MI_total_entropy = outpath + 'MI_total_entropy.txt' -#make new file called total_outputs,and move PARENT-master_MIST.txt in every output file into total_ouputs file. -inpath = './PARENT-master/total_outputs/' -outpath = './PARENT-master/output_analysis/' - -# Reset outpath for new analysis files -os.system('rm ' + outpath + '*') - -for filename in glob(inpath+'*.txt'): - Total_Entropy(filename) - -D1_D2_conf_file = outpath + 'D1_D2_conf.txt' -file_list = os.listdir(inpath) -for file in file_list: - D2_MI_total = 0 - D1_entropy_total = 0 - conf_entropy_total = 0 - filename = inpath +file - with open (filename,'r') as fr: - line_list = fr.readlines() - for line in line_list: - words = line.split() - #print(words) - if words[1] == '1D' : - D1_entropy= float(words[5]) - D1_entropy_total = D1_entropy + D1_entropy_total - if words[1] == '2D' and words[3] =='MUTUAL': - D2_MI= float(words[6]) - D2_MI_total = D2_MI + D2_MI_total - file = filename.split('/') - if words[1] == 'CONFIGURATIONAL': - conf_entropy= float(words[4]) - conf_entropy_total = conf_entropy + conf_entropy_total - #total_entropy = '%s\t%s\t%s\t%s : %.2f'%(file[1],words[0],words[1],words[2],words[4]) - D1_D2_conf_total = "%s D1_entopy_total %.2f D2_MI_total %.2f conf_entropy_total %.2f" %(file[1],float(D1_entropy_total),float(D2_MI_total),float(conf_entropy_total)) - with open (D1_D2_conf_file,'a') as fw: - fw.writelines(D1_D2_conf_total) - fw.writelines('\n') -title = [] -D1_entropy = [] -D2_MI = [] -conf_entropy = [] -with open (D1_D2_conf_file,'r') as fr: - line_list = fr.readlines() - for line in line_list: - words = line.split() - title.append(words[0]) - D1_entropy.append(words[2]) - D2_MI.append(words[4]) - conf_entropy.append(words[6]) -data = {"total_outputs":title,"D1_entropy": D1_entropy,"D2_MI": D2_MI,"conf_entropy":conf_entropy} -f1 = pd.DataFrame(data,columns = ["total_outputs","D1_entropy","D2_MI","conf_entropy"]) -f1.to_excel(outpath + 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a/scripts/ParentAnalysis/parameters-xin +++ b/scripts/ParentAnalysis/parameters-xin @@ -1,7 +1,7 @@ #!/bin/bash # Specify the GROMACS .xtc and .top input files relative to the top directory -TRJ="test_system/2.90_2.84_bondlength.xtc" +TRJ="test_system/2.768_2.636_bondlength.xtc" TOP="test_system/dimerization-low-hp-C2-opt.top" #Optional: Specify the index file and the group names for which (leave blank if not wanted) diff --git a/scripts/ParentAnalysis/xyz2xtc.py b/scripts/ParentAnalysis/xyz2xtc.py deleted file mode 100644 index fa3340e..0000000 --- a/scripts/ParentAnalysis/xyz2xtc.py +++ /dev/null @@ -1,15 +0,0 @@ -#xyz2xtc -from __future__ import print_function -import mdtraj as md -#import matplotlib.pyplot as plt -#plt.switch_backend('agg') -#from matplotlib.colors import colorConverter -#from sklearn.decomposition import PCA -#from itertools import combinations -#from msmbuilder.cluster import MiniBatchKMedoids -import numpy as np -traj_path = '../TrajectoriesPreparation/Subsection/TDD_r2p_1_Subsection/' -top_path = '' -path = './' -traj_origin = md.load(traj_path + '2.84_2.73_bondlength.xyz', top = top_path +'./dimerization-low-hp-C2-opt.pdb') -traj_origin[0:10000:1].save_xtc(path + '2.84_2.73_bondlength.xtc') diff --git a/scripts/ParentAnalysis/xyz2xtc_QZ.py b/scripts/ParentAnalysis/xyz2xtc_QZ.py new file mode 100644 index 0000000..2004be2 --- /dev/null +++ b/scripts/ParentAnalysis/xyz2xtc_QZ.py @@ -0,0 +1,28 @@ +#!/usr/bin/env python +# coding: utf-8 + +# In[2]: + + +#xyz2xtc +from __future__ import print_function +import mdtraj as md +#import matplotlib.pyplot as plt +#plt.switch_backend('agg') +#from matplotlib.colors import colorConverter +#from sklearn.decomposition import PCA +#from itertools import combinations +#from msmbuilder.cluster import MiniBatchKMedoids +import numpy as np +traj_path = '../TrajectoriesPreparation/Subsection/TDD_r2pA_Subsection/' +top_path = '' +outpath = './' +traj_origin = md.load(traj_path + '2.768_2.636_bondlength.xyz', top = top_path +'./dimerization-low-hp-C2-opt.pdb') +traj_origin[0:10000:1].save_xtc(outpath + '2.768_2.636_bondlength.xtc') + + +# In[ ]: + + + + From 4ea7e9c83dbb5600bb5e52b464fb4f48b928bf1a Mon Sep 17 00:00:00 2001 From: Laura-zj <64767132+Laura-zj@users.noreply.github.com> Date: Thu, 2 Sep 2021 22:29:12 +0800 Subject: [PATCH 9/9] README Update readme.md based on the adjustment of workflow and make some supplements to some related operations. --- README.md | 21 ++++++++++--------- .../Processing/XYZtraj-Trajs_QZX.py | 6 ------ .../Subsection/Subsection_QZ.py | 6 ------ 3 files changed, 11 insertions(+), 22 deletions(-) diff --git a/README.md b/README.md index dd0659e..aa15c42 100644 --- a/README.md +++ b/README.md @@ -50,13 +50,15 @@ We will use the program [PARENT](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5 - Make sure all trajectories (.xyz files) are inside Processing/ntraj/ first - The 6 indices should be 6 13 4 14 10 12 - Either use interactive input or traj.conf (1st line: reset? y/n 2nd line: bifurcation mode (1 or 2) 3rd line: indices of forming bonds) - - For trajectories that have not yet been rearranged such as those generated by Progdyn, uncomment lines 339 and 340 and remove 341 - - It may be necessary to change the RUNPOINT_IDX on line 18 to ensure that the runpoint is found in the trajectories properly + - The function of processing trajectories including obtaining TS sampling ensembles, rearrangement, classification can be implemnted via this script. If trajectories have been rearranged , comment line 306. + - It may be necessary to change the RUNPOINT_IDX on line 19 to ensure that the runpoint is found in the trajectories properly 2. Truncation - run Truncation.py + - Cut off the trajectory starting from the position where bond(4,14) length is 5.00Å and stopping when the bond(4,14) length is 1.58Å for the first time 3. Slicing - run Subsection.py - - Adjust the bond lengths on lines 26-27 to select the subsection in question. - - Refer to cycloaddition_TS_irc_rev.log for the intrinsic reaction coordinate (IRC) calculation that bridges cycloaddtion TS1 to Cope TS2, and to cope_TS_irc_rev.log for the IRC that bridges Cope TS2 to the product with formation of bond (4,14). - + - Combination all the trajectories that form product A(i.e., formation of bond(4,14)) + - The bond(4,14) length range is 2.90Å to 1.58Å, refer to cycloaddition_TS_irc_rev.log for the intrinsic reaction coordinate (IRC) calculation that bridges cycloaddtion TS1 to Cope TS2, and to cope_TS_irc_rev.log for the IRC that bridges Cope TS2 to the product with formation of bond (4,14). + - Divide the bond length range into N(ten here) equal parts and adjust the bond lengths on lines 31-32 to select the subsection in question. + - Count the number of points falling into the range for convergence analysis ### Section 3 - Analysis with PARENT (Code adopted from https://github.com/markusfleck/PARENT) 1. Convert the subsectioned .xyz files to .xtc @@ -64,7 +66,7 @@ We will use the program [PARENT](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5 - Be sure to adjust the file names inside to get all trajectories from the Subsection folder - The mdtraj module may need to be installed if not already present -2. Move all .xtc files and the .top file from Section 1 to test_system inside PARENT-master +2. Move all .xtc files and the .top file from Section 2 and 1 to test_system inside PARENT-master 3. Revise the path TRJ and TOP inside PARENT-master/parameters-xin 4. Run PARENT 1. Make sure you have the latest versions of GCC and OpenMPI @@ -76,8 +78,7 @@ We will use the program [PARENT](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5 5. Run run.sh with the parameters file ./run.sh parameter-xin - -5. Make a directory inside PARENT-master called total_outputs and move PARENT-master_MIST.txt in every output file into total_outputs -6. Run entropy_anal.py - total_outputs.xls and D1_D2_conf.txt are the analysis files.(the units of numbers in output files are kb) - python3 entropy_anal.py +5. Obtain the total configuration entropy from PARENT-master_MIST.txt in each output file.(the units of numbers in output files are kb, unit conversion method from kb to kcal/mol is in the output analysis file) + + diff --git a/scripts/TrajectoriesPreparation/Processing/XYZtraj-Trajs_QZX.py b/scripts/TrajectoriesPreparation/Processing/XYZtraj-Trajs_QZX.py index c5cbccf..d45ff93 100644 --- a/scripts/TrajectoriesPreparation/Processing/XYZtraj-Trajs_QZX.py +++ b/scripts/TrajectoriesPreparation/Processing/XYZtraj-Trajs_QZX.py @@ -1,9 +1,3 @@ -#!/usr/bin/env python -# coding: utf-8 - -# In[ ]: - - # This script should be revised to an object-oriented program, which defines TS extraction class, trajectories classfication class, etc. import numpy as np import sys diff --git a/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py b/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py index 134796b..dc12342 100644 --- a/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py +++ b/scripts/TrajectoriesPreparation/Subsection/Subsection_QZ.py @@ -1,9 +1,3 @@ -#!/usr/bin/env python -# coding: utf-8 - -# In[2]: - - import os import math

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