From c0eb28eebd9387a5182859e568019d65b5a81cbf Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Fri, 25 Jul 2025 19:28:43 -0400 Subject: [PATCH 01/29] adaptive integration for cylinder using qr heuristic --- sasmodels/models/cylinderp.c | 104 + sasmodels/models/cylinderp.py | 251 + sasmodels/models/lib/adaptive.c | 11213 ++++++++++++++++++++++++++++++ 3 files changed, 11568 insertions(+) create mode 100644 sasmodels/models/cylinderp.c create mode 100644 sasmodels/models/cylinderp.py create mode 100644 sasmodels/models/lib/adaptive.c diff --git a/sasmodels/models/cylinderp.c b/sasmodels/models/cylinderp.c new file mode 100644 index 00000000..e47ca2c9 --- /dev/null +++ b/sasmodels/models/cylinderp.c @@ -0,0 +1,104 @@ +static double +form_volume(double radius, double length) +{ + return M_PI*radius*radius*length; +} + +static double +_fq(double qab, double qc, double radius, double length) +{ + return sas_2J1x_x(qab*radius) * sas_sinx_x(qc*0.5*length); +} + +static double +radius_from_excluded_volume(double radius, double length) +{ + return 0.5*cbrt(0.75*radius*(2.0*radius*length + + (radius + length)*(M_PI*radius + length))); +} + +static double +radius_from_volume(double radius, double length) +{ + return cbrt(M_PI*radius*radius*length/M_4PI_3); +} + +static double +radius_from_diagonal(double radius, double length) +{ + return sqrt(radius*radius + 0.25*length*length); +} + +static double +radius_effective(int mode, double radius, double length) +{ + switch (mode) { + default: + case 1: + return radius_from_excluded_volume(radius, length); + case 2: + return radius_from_volume(radius, length); + case 3: + return radius; + case 4: + return 0.5*length; + case 5: + return (radius < 0.5*length ? radius : 0.5*length); + case 6: + return (radius > 0.5*length ? radius : 0.5*length); + case 7: + return radius_from_diagonal(radius,length); + } +} + + +static void +Fq(double q, + double *F1, + double *F2, + double sld, + double solvent_sld, + double radius, + double length) +{ + // translate a point in [-1,1] to a point in [0, pi/2] + const double zm = M_PI_4; + const double zb = M_PI_4; + + double total_F1 = 0.0; + double total_F2 = 0.0; + + double qr = q*(radius > length ? radius : length); + double *w, *z; + int n = gauss_weights(qr, &w, &z); + for (int i=0; i + # Various values for R_eff, depending on mode + r_effs = [ + 0., + 0.5*(0.75*radius*(2.0*radius*length + + (radius + length)*(pi*radius + length)))**(1./3.), + (0.75*radius**2*length)**(1./3.), + radius, + length/2., + min(radius, length/2.), + max(radius, length/2.), + np.sqrt(4*radius**2 + length**2)/2., + ] + tests.extend([ + ({'radius_effective_mode': 0}, q, F, Fsq, r_effs[0], V, Vr), + ({'radius_effective_mode': 1}, q, F, Fsq, r_effs[1], V, Vr), + ({'radius_effective_mode': 2}, q, F, Fsq, r_effs[2], V, Vr), + ({'radius_effective_mode': 3}, q, F, Fsq, r_effs[3], V, Vr), + ({'radius_effective_mode': 4}, q, F, Fsq, r_effs[4], V, Vr), + ({'radius_effective_mode': 5}, q, F, Fsq, r_effs[5], V, Vr), + ({'radius_effective_mode': 6}, q, F, Fsq, r_effs[6], V, Vr), + ({'radius_effective_mode': 7}, q, F, Fsq, r_effs[7], V, Vr), + ]) + +# Test Reff and volume with default model parameters +_extend_with_reff_tests(parameters[2][2], parameters[3][2]) +del _extend_with_reff_tests + +# ADDED by: RKH ON: 18Mar2016 renamed sld's etc diff --git a/sasmodels/models/lib/adaptive.c b/sasmodels/models/lib/adaptive.c new file mode 100644 index 00000000..bd4a0f50 --- /dev/null +++ b/sasmodels/models/lib/adaptive.c @@ -0,0 +1,11213 @@ +// Created by Andrew Jackson on 4/23/07 + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 76 +#define GAUSS_Z Gauss76Z +#define GAUSS_W Gauss76Wt + +// Gaussians +constant double Gauss76Wt[76] = { + .00126779163408536, //0 + .00294910295364247, + .00462793522803742, + .00629918049732845, + .00795984747723973, + .00960710541471375, + .0112381685696677, + .0128502838475101, + .0144407317482767, + .0160068299122486, + .0175459372914742, //10 + .0190554584671906, + .020532847967908, + .0219756145344162, + .0233813253070112, + .0247476099206597, + .026072164497986, + .0273527555318275, + .028587223650054, + .029773487255905, + .0309095460374916, //20 + .0319934843404216, + .0330234743977917, + .0339977794120564, + .0349147564835508, + .0357728593807139, + .0365706411473296, + .0373067565423816, + .0379799643084053, + .0385891292645067, + .0391332242205184, //30 + .0396113317090621, + .0400226455325968, + .040366472122844, + .0406422317102947, + .0408494593018285, + .040987805464794, + .0410570369162294, + .0410570369162294, + .040987805464794, + .0408494593018285, //40 + .0406422317102947, + .040366472122844, + .0400226455325968, + .0396113317090621, + .0391332242205184, + .0385891292645067, + .0379799643084053, + .0373067565423816, + .0365706411473296, + .0357728593807139, //50 + .0349147564835508, + .0339977794120564, + .0330234743977917, + .0319934843404216, + .0309095460374916, + .029773487255905, + .028587223650054, + .0273527555318275, + .026072164497986, + .0247476099206597, //60 + .0233813253070112, + .0219756145344162, + .020532847967908, + .0190554584671906, + .0175459372914742, + .0160068299122486, + .0144407317482767, + .0128502838475101, + .0112381685696677, + .00960710541471375, //70 + .00795984747723973, + .00629918049732845, + .00462793522803742, + .00294910295364247, + .00126779163408536 //75 (indexed from 0) +}; + +constant double Gauss76Z[76] = { + -.999505948362153, //0 + -.997397786355355, + -.993608772723527, + -.988144453359837, + -.981013938975656, + -.972229228520377, + -.961805126758768, + -.949759207710896, + -.936111781934811, + -.92088586125215, + -.904107119545567, //10 + -.885803849292083, + -.866006913771982, + -.844749694983342, + -.822068037328975, + -.7980001871612, + -.77258672828181, + -.74587051350361, + -.717896592387704, + -.688712135277641, + -.658366353758143, //20 + -.626910417672267, + -.594397368836793, + -.560882031601237, + -.526420920401243, + -.491072144462194, + -.454895309813726, + -.417951418780327, + -.380302767117504, + -.342012838966962, + -.303146199807908, //30 + -.263768387584994, + -.223945802196474, + -.183745593528914, + -.143235548227268, + -.102483975391227, + -.0615595913906112, + -.0205314039939986, + .0205314039939986, + .0615595913906112, + .102483975391227, //40 + .143235548227268, + .183745593528914, + .223945802196474, + .263768387584994, + .303146199807908, + .342012838966962, + .380302767117504, + .417951418780327, + .454895309813726, + .491072144462194, //50 + .526420920401243, + .560882031601237, + .594397368836793, + .626910417672267, + .658366353758143, + .688712135277641, + .717896592387704, + .74587051350361, + .77258672828181, + .7980001871612, //60 + .822068037328975, + .844749694983342, + .866006913771982, + .885803849292083, + .904107119545567, + .92088586125215, + .936111781934811, + .949759207710896, + .961805126758768, + .972229228520377, //70 + .981013938975656, + .988144453359837, + .993608772723527, + .997397786355355, + .999505948362153 //75 +}; + +// Generated by sasmodels.gengauss.gengauss(500) + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 500 +#define GAUSS_Z Gauss500Z +#define GAUSS_W Gauss500Wt + +constant double Gauss500Wt[500]={ + 2.962364450557860e-05, + 6.895707281791116e-05, + 1.083460286937404e-04, + 1.477357747700011e-04, + 1.871207158564209e-04, + 2.264985887109888e-04, + 2.658676532622232e-04, + 3.052262942691012e-04, + 3.445729352095938e-04, + 3.839060141358958e-04, + 4.232239754797495e-04, + 4.625252670006160e-04, + 5.018083384642759e-04, + 5.410716410674521e-04, + 5.803136271950050e-04, + 6.195327503018360e-04, + 6.587274648935693e-04, + 6.978962265241736e-04, + 7.370374918307137e-04, + 7.761497185724180e-04, + 8.152313656795385e-04, + 8.542808933021538e-04, + 8.932967628764972e-04, + 9.322774371650196e-04, + 9.712213803292585e-04, + 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9.826145722569035e-01, + 9.837605438479229e-01, + 9.848677558151522e-01, + 9.859361645350886e-01, + 9.869657279130641e-01, + 9.879564053849051e-01, + 9.889081579185339e-01, + 9.898209480155092e-01, + 9.906947397125084e-01, + 9.915294985827499e-01, + 9.923251917373580e-01, + 9.930817878266696e-01, + 9.937992570414846e-01, + 9.944775711142633e-01, + 9.951167033202715e-01, + 9.957166284786823e-01, + 9.962773229536412e-01, + 9.967987646553128e-01, + 9.972809330409360e-01, + 9.977238091159455e-01, + 9.981273754352636e-01, + 9.984916161049857e-01, + 9.988165167849478e-01, + 9.991020646933555e-01, + 9.993482486165864e-01, + 9.995550589335447e-01, + 9.997224876879449e-01, + 9.998505288592006e-01, + 9.999391798145371e-01, + 9.999884567522129e-01 +}; + +// Generated by sasmodels.gengauss.gengauss(5000) + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 5000 +#define GAUSS_Z Gauss5000Z +#define GAUSS_W Gauss5000Wt + +constant double Gauss5000Wt[5000]={ + 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9.999679130399564e-01, + 9.999727481315230e-01, + 9.999771885287215e-01, + 9.999812342298391e-01, + 9.999848852333429e-01, + 9.999881415378994e-01, + 9.999910031424144e-01, + 9.999934700461274e-01, + 9.999955422488499e-01, + 9.999972197516868e-01, + 9.999985025597460e-01, + 9.999993906966838e-01, + 9.999998843594127e-01 +}; + +static int +gauss_weights(double qr, double **w, double **z) +{ + if (qr < 100) { + *w = Gauss76Wt; *z = Gauss76Z; return 76; + } else if (qr < 750) { + *w = Gauss500Wt; *z = Gauss500Z; return 500; + } else { + *w = Gauss5000Wt; *z = Gauss5000Z; return 5000; + } +} \ No newline at end of file From 59369678cc9386ae3dec1598fdbc08b38ef72c47 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Tue, 29 Jul 2025 09:49:57 -0400 Subject: [PATCH 02/29] add core shell bicelle; fix gpu build errors (mac) --- sasmodels/models/core_shell_bicelle.c | 11 +++++++---- sasmodels/models/core_shell_bicelle.py | 2 +- sasmodels/models/cylinderp.c | 2 +- sasmodels/models/lib/adaptive.c | 2 +- 4 files changed, 10 insertions(+), 7 deletions(-) diff --git a/sasmodels/models/core_shell_bicelle.c b/sasmodels/models/core_shell_bicelle.c index bddb8d2e..b5d7df9b 100644 --- a/sasmodels/models/core_shell_bicelle.c +++ b/sasmodels/models/core_shell_bicelle.c @@ -93,16 +93,19 @@ Fq(double q, const double uplim = M_PI_4; const double halflength = 0.5*length; + double qr = q*fmax(radius+thick_radius, 2*halflength+thick_face); + constant double *w, *z; + int n = gauss_weights(qr, &w, &z); double total_F1 = 0.0; double total_F2 = 0.0; - for(int i=0;i length ? radius : length); - double *w, *z; + constant double *w, *z; int n = gauss_weights(qr, &w, &z); for (int i=0; i Date: Wed, 30 Jul 2025 10:19:16 -0400 Subject: [PATCH 03/29] adaptive integration for most shape models --- sasmodels/direct_model.py | 20 +- sasmodels/generate.py | 28 +- sasmodels/gengauss.py | 13 +- sasmodels/model_test.py | 40 ++- sasmodels/models/barbell.c | 23 +- sasmodels/models/barbell.py | 2 +- sasmodels/models/capped_cylinder.c | 23 +- sasmodels/models/capped_cylinder.py | 2 +- sasmodels/models/core_shell_bicelle.c | 5 +- .../models/core_shell_bicelle_elliptical.c | 29 +- .../models/core_shell_bicelle_elliptical.py | 2 +- ...core_shell_bicelle_elliptical_belt_rough.c | 29 +- ...ore_shell_bicelle_elliptical_belt_rough.py | 2 +- sasmodels/models/core_shell_cylinder.c | 15 +- sasmodels/models/core_shell_cylinder.py | 2 +- sasmodels/models/core_shell_ellipsoid.c | 12 +- sasmodels/models/core_shell_ellipsoid.py | 12 +- sasmodels/models/core_shell_parallelepiped.c | 24 +- sasmodels/models/core_shell_parallelepiped.py | 2 +- sasmodels/models/cylinder.c | 14 +- sasmodels/models/cylinder.py | 2 +- sasmodels/models/cylinderp.c | 104 -------- sasmodels/models/cylinderp.py | 251 ------------------ sasmodels/models/ellipsoid.c | 15 +- sasmodels/models/ellipsoid.py | 2 +- sasmodels/models/elliptical_cylinder.c | 24 +- sasmodels/models/elliptical_cylinder.py | 2 +- .../models/flexible_cylinder_elliptical.c | 11 +- .../models/flexible_cylinder_elliptical.py | 11 +- sasmodels/models/hollow_cylinder.c | 13 +- sasmodels/models/hollow_cylinder.py | 2 +- sasmodels/models/hollow_rectangular_prism.c | 24 +- sasmodels/models/hollow_rectangular_prism.py | 2 +- .../hollow_rectangular_prism_thin_walls.c | 24 +- .../hollow_rectangular_prism_thin_walls.py | 2 +- sasmodels/models/lib/adaptive.c | 82 +++--- sasmodels/models/parallelepiped.c | 24 +- sasmodels/models/parallelepiped.py | 2 +- sasmodels/models/pringle.c | 20 +- sasmodels/models/pringle.py | 2 +- sasmodels/models/rectangular_prism.c | 27 +- sasmodels/models/rectangular_prism.py | 2 +- sasmodels/models/spherical_sld.c | 3 + sasmodels/models/stacked_disks.c | 13 +- sasmodels/models/stacked_disks.py | 18 +- sasmodels/models/triaxial_ellipsoid.c | 29 +- sasmodels/models/triaxial_ellipsoid.py | 2 +- 47 files changed, 434 insertions(+), 578 deletions(-) delete mode 100644 sasmodels/models/cylinderp.c delete mode 100644 sasmodels/models/cylinderp.py diff --git a/sasmodels/direct_model.py b/sasmodels/direct_model.py index de023d1c..608dd9cd 100644 --- a/sasmodels/direct_model.py +++ b/sasmodels/direct_model.py @@ -451,14 +451,18 @@ def test_reparameterize(): except Exception: pass -def _direct_calculate(model, data, pars): +def _direct_calculate(model, data, pars, ngauss=0): from .core import load_model_info, build_model + from .generate import set_integration_size + model_info = load_model_info(model) + if ngauss != 0: + set_integration_size(model_info, ngauss) kernel = build_model(model_info) calculator = DirectModel(data, kernel) return calculator(**pars) -def Iq(model, q, dq=None, ql=None, qw=None, **pars): +def Iq(model, q, dq=None, ql=None, qw=None, ngauss=0, **pars): """ Compute I(q) for *model*. Resolution is *dq* for pinhole or *ql* and *qw* for slit geometry. Use 0 or None for infinite slits. @@ -496,16 +500,16 @@ def broadcast(v): else np.full(len(q), v) if np.isscalar(v) else _as_numpy(v)) data.dxl, data.dxw = broadcast(ql), broadcast(qw) - return _direct_calculate(model, data, pars) + return _direct_calculate(model, data, pars, ngauss=ngauss) -def Iqxy(model, qx, qy, dqx=None, dqy=None, **pars): +def Iqxy(model, qx, qy, dqx=None, dqy=None, ngauss=0, **pars): """ Compute I(qx, qy) for *model*. Resolution is *dqx* and *dqy*. See :func:`Iq` for details on model and parameters. """ from .data import Data2D data = Data2D(x=qx, y=qy, dx=dqx, dy=dqy) - return _direct_calculate(model, data, pars) + return _direct_calculate(model, data, pars, ngauss=ngauss) def Gxi(model, xi, **pars): """ @@ -526,6 +530,8 @@ def main(): if len(sys.argv) < 3: print("usage: python -m sasmodels.direct_model modelname (q|qx,qy) par=val ...") sys.exit(1) + + ngauss = 0 model = sys.argv[1] call = sys.argv[2].upper() pars = dict((k, (float(v) if not k.endswith("_pd_type") else v)) @@ -540,13 +546,13 @@ def main(): dq = dqw = dql = None #dq = [q*0.05] # 5% pinhole resolution #dqw, dql = [q*0.05], [1.0] # 5% horizontal slit resolution - print(Iq(model, [q], dq=dq, qw=dqw, ql=dql, **pars)[0]) + print(Iq(model, [q], dq=dq, qw=dqw, ql=dql, ngauss=ngauss, **pars)[0]) #print(Gxi(model, [q], **pars)[0]) elif len(values) == 2: qx, qy = values dq = None #dq = [0.005] # 5% pinhole resolution at q = 0.1 - print(Iqxy(model, [qx], [qy], dqx=dq, dqy=dq, **pars)[0]) + print(Iqxy(model, [qx], [qy], dqx=dq, dqy=dq, ngauss=ngauss, **pars)[0]) else: print("use q or qx,qy") sys.exit(1) diff --git a/sasmodels/generate.py b/sasmodels/generate.py index 74206021..5f5c67a7 100644 --- a/sasmodels/generate.py +++ b/sasmodels/generate.py @@ -290,13 +290,27 @@ def set_integration_size(info, n): Note: this really ought to be a method in modelinfo, but that leads to import loops. """ - if info.source and any(lib.startswith('lib/gauss') for lib in info.source): - from .gengauss import gengauss - path = joinpath(MODEL_PATH, "lib", "gauss%d.c"%n) - if not exists(path): - gengauss(n, path) - info.source = ["lib/gauss%d.c"%n if lib.startswith('lib/gauss') - else lib for lib in info.source] + from .gengauss import gengauss + + if not info.source: + return + + # Generate the integration points + path = joinpath(MODEL_PATH, "lib", f"gauss{n}.c") + if not exists(path): + # print(f"building Gaussian integration points of size {n} in {str(path)}") + gengauss(n, path) + + # Replace adaptive.c or lib/gauss.c + try: + index = info.source.index("lib/adaptive.c") + info.source[index:index+1] = [f"lib/gauss{n}.c", "lib/nonadaptive.c"] + except ValueError: + for index in range(len(info.source)-1, -1, -1): + if info.source[index].startswith("lib/gauss"): + info.source[index] = f"lib/gauss{n}.c" + break + # print("info.source is now", info.source) def format_units(units): # type: (str) -> str diff --git a/sasmodels/gengauss.py b/sasmodels/gengauss.py index e155e69b..8b196fc6 100755 --- a/sasmodels/gengauss.py +++ b/sasmodels/gengauss.py @@ -21,19 +21,18 @@ def gengauss(n, path): array_size = n with open(path, "w") as fid: - fid.write("""\ -// Generated by sasmodels.gengauss.gengauss(%d) + fid.write(f"""\ +// Generated by sasmodels.gengauss.gengauss({n}) #ifdef GAUSS_N # undef GAUSS_N # undef GAUSS_Z # undef GAUSS_W #endif -#define GAUSS_N %d -#define GAUSS_Z Gauss%dZ -#define GAUSS_W Gauss%dWt - -"""%(n, n, n, n)) +#define GAUSS_N {n} +#define GAUSS_Z Gauss{n}Z +#define GAUSS_W Gauss{n}Wt +""") if array_size != n: fid.write("// Note: using array size %d so that it is a multiple of 4\n\n"%array_size) diff --git a/sasmodels/model_test.py b/sasmodels/model_test.py index 49615ec3..cf2c10b7 100755 --- a/sasmodels/model_test.py +++ b/sasmodels/model_test.py @@ -579,6 +579,31 @@ def _build_test(test): for test in tests: yield _build_test(test) +def _generate_target_values(modelname, ngauss=0): + from .generate import set_integration_size + + model_info = load_model_info(modelname) + if ngauss != 0: + set_integration_size(model_info, ngauss) + model = build_model(model_info, platform="dll", dtype="d") + + for pars, q, Iq in model_info.tests: + qin = q + if isinstance(Iq, float): + q, Iq = [q], [Iq] + if isinstance(q[0], tuple): + qx, qy = zip(*q) + q_vectors = [np.array(qx), np.array(qy)] + else: + q_vectors = [np.array(q)] + kernel = model.make_kernel(q_vectors) + target = np.array(Iq) + actual = call_kernel(kernel, pars) + if True or (actual != target).any(): + print("Test:", modelname, pars) + print(f" q = ", qin) + print(f" current => [{', '.join(f'{v:.15g}' for v in target)}]") + print(f" ngauss={ngauss} => [{', '.join(f'{v:.15g}' for v in actual)}]") def main(): # type: () -> int @@ -601,6 +626,11 @@ def main(): help="Engines on which to run the test. " "Valid values are opencl, cuda, dll, and all. " "Defaults to all if no value is given") + parser.add_argument("-t", "--targets", action="store_true", + help="Generate target values for test.") + parser.add_argument("--ngauss", type=int, default=10000, + help="Number of gauss points to use in integration for " + "target values. Warning: this is very slow the first time.") parser.add_argument("models", nargs="*", help="The names of the models to be tested. " "If the first model is 'all', then all but the listed " @@ -630,9 +660,13 @@ def main(): print("unknown engine " + opts.engine) return 1 - runner = TestRunner(verbosity=opts.verbose, **test_args) - result = runner.run(make_suite(loaders, opts.models)) - return 1 if result.failures or result.errors else 0 + if opts.targets: + for model in opts.models: + _generate_target_values(model, ngauss=opts.ngauss) + else: + runner = TestRunner(verbosity=opts.verbose, **test_args) + result = runner.run(make_suite(loaders, opts.models)) + return 1 if result.failures or result.errors else 0 if __name__ == "__main__": diff --git a/sasmodels/models/barbell.c b/sasmodels/models/barbell.c index 87f1553e..c1344d0f 100644 --- a/sasmodels/models/barbell.c +++ b/sasmodels/models/barbell.c @@ -19,13 +19,18 @@ _bell_kernel(double qab, double qc, double h, double radius_bell, const double m = radius_bell*qc; // cos argument slope const double b = (half_length+h)*qc; // cos argument intercept const double qab_r = radius_bell*qab; // Q*R*sin(theta) + + const double qr_max = fmax(qab_r, m); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + double total = 0.0; - for (int i = 0; i < GAUSS_N; i++){ - const double t = GAUSS_Z[i]*zm + zb; + for (int i = 0; i < n; i++){ + const double t = z[i]*zm + zb; const double radical = 1.0 - t*t; const double bj = sas_2J1x_x(qab_r*sqrt(radical)); const double Fq = cos(m*t + b) * radical * bj; - total += GAUSS_W[i] * Fq; + total += w[i] * Fq; } // translate dx in [-1,1] to dx in [lower,upper] const double integral = total*zm; @@ -110,21 +115,25 @@ Fq(double q,double *F1, double *F2, double sld, double solvent_sld, const double h = sqrt(square(radius_bell) - square(radius)); const double half_length = 0.5*length; + const double qr_max = q*fmax(radius, half_length); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + // translate a point in [-1,1] to a point in [0, pi/2] const double zm = M_PI_4; const double zb = M_PI_4; double total_F1 = 0.0; double total_F2 = 0.0; - for (int i = 0; i < GAUSS_N; i++){ - const double theta = GAUSS_Z[i]*zm + zb; + for (int i = 0; i < n; i++){ + const double theta = z[i]*zm + zb; double sin_theta, cos_theta; // slots to hold sincos function output SINCOS(theta, sin_theta, cos_theta); const double qab = q*sin_theta; const double qc = q*cos_theta; const double Aq = _fq(qab, qc, h, radius_bell, radius, half_length); // scale by sin_theta for spherical coord integration - total_F1 += GAUSS_W[i] * Aq * sin_theta; - total_F2 += GAUSS_W[i] * Aq * Aq * sin_theta; + total_F1 += w[i] * Aq * sin_theta; + total_F2 += w[i] * Aq * Aq * sin_theta; } // translate dx in [-1,1] to dx in [lower,upper] const double form_avg = total_F1 * zm; diff --git a/sasmodels/models/barbell.py b/sasmodels/models/barbell.py index df44dd50..1d66f459 100644 --- a/sasmodels/models/barbell.py +++ b/sasmodels/models/barbell.py @@ -117,7 +117,7 @@ ] # pylint: enable=bad-whitespace, line-too-long -source = ["lib/polevl.c", "lib/sas_J1.c", "lib/gauss76.c", "barbell.c"] +source = ["lib/polevl.c", "lib/sas_J1.c", "lib/adaptive.c", "barbell.c"] valid = "radius_bell >= radius" have_Fq = True radius_effective_modes = [ diff --git a/sasmodels/models/capped_cylinder.c b/sasmodels/models/capped_cylinder.c index c792574c..80c23a18 100644 --- a/sasmodels/models/capped_cylinder.c +++ b/sasmodels/models/capped_cylinder.c @@ -26,13 +26,18 @@ _cap_kernel(double qab, double qc, double h, double radius_cap, const double m = radius_cap*qc; // cos argument slope const double b = (half_length+h)*qc; // cos argument intercept const double qab_r = radius_cap*qab; // Q*R*sin(theta) + + const double qr_max = fmax(qab_r, m); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + double total = 0.0; - for (int i=0; i [0, 1] const double m = 0.5; const double b = 0.5; double total_F1 = 0.0; //initialize intergral double total_F2 = 0.0; //initialize intergral - for(int i=0;i 0.5*length ? radius : 0.5*length); - case 7: - return radius_from_diagonal(radius,length); - } -} - - -static void -Fq(double q, - double *F1, - double *F2, - double sld, - double solvent_sld, - double radius, - double length) -{ - // translate a point in [-1,1] to a point in [0, pi/2] - const double zm = M_PI_4; - const double zb = M_PI_4; - - double total_F1 = 0.0; - double total_F2 = 0.0; - - double qr = q*(radius > length ? radius : length); - constant double *w, *z; - int n = gauss_weights(qr, &w, &z); - for (int i=0; i - # Various values for R_eff, depending on mode - r_effs = [ - 0., - 0.5*(0.75*radius*(2.0*radius*length - + (radius + length)*(pi*radius + length)))**(1./3.), - (0.75*radius**2*length)**(1./3.), - radius, - length/2., - min(radius, length/2.), - max(radius, length/2.), - np.sqrt(4*radius**2 + length**2)/2., - ] - tests.extend([ - ({'radius_effective_mode': 0}, q, F, Fsq, r_effs[0], V, Vr), - ({'radius_effective_mode': 1}, q, F, Fsq, r_effs[1], V, Vr), - ({'radius_effective_mode': 2}, q, F, Fsq, r_effs[2], V, Vr), - ({'radius_effective_mode': 3}, q, F, Fsq, r_effs[3], V, Vr), - ({'radius_effective_mode': 4}, q, F, Fsq, r_effs[4], V, Vr), - ({'radius_effective_mode': 5}, q, F, Fsq, r_effs[5], V, Vr), - ({'radius_effective_mode': 6}, q, F, Fsq, r_effs[6], V, Vr), - ({'radius_effective_mode': 7}, q, F, Fsq, r_effs[7], V, Vr), - ]) - -# Test Reff and volume with default model parameters -_extend_with_reff_tests(parameters[2][2], parameters[3][2]) -del _extend_with_reff_tests - -# ADDED by: RKH ON: 18Mar2016 renamed sld's etc diff --git a/sasmodels/models/ellipsoid.c b/sasmodels/models/ellipsoid.c index b91b0b51..6ac42a18 100644 --- a/sasmodels/models/ellipsoid.c +++ b/sasmodels/models/ellipsoid.c @@ -64,18 +64,23 @@ Fq(double q, // u = sin, du = cos dT // i(h) = int_0^1 Phi^2(h a sqrt(1 + u^2(v^2-1)) du const double v_square_minus_one = square(radius_polar/radius_equatorial) - 1.0; + + const double qr_max = q*fmax(radius_polar,radius_equatorial); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + // translate a point in [-1,1] to a point in [0, 1] - // const double u = GAUSS_Z[i]*(upper-lower)/2 + (upper+lower)/2; + // const double u = z[i]*(upper-lower)/2 + (upper+lower)/2; const double zm = 0.5; const double zb = 0.5; double total_F2 = 0.0; double total_F1 = 0.0; - for (int i=0;i Date: Wed, 30 Jul 2025 16:19:23 +0000 Subject: [PATCH 04/29] [pre-commit.ci lite] apply automatic fixes for ruff linting errors --- sasmodels/model_test.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sasmodels/model_test.py b/sasmodels/model_test.py index cf2c10b7..0556dafe 100755 --- a/sasmodels/model_test.py +++ b/sasmodels/model_test.py @@ -601,7 +601,7 @@ def _generate_target_values(modelname, ngauss=0): actual = call_kernel(kernel, pars) if True or (actual != target).any(): print("Test:", modelname, pars) - print(f" q = ", qin) + print(" q = ", qin) print(f" current => [{', '.join(f'{v:.15g}' for v in target)}]") print(f" ngauss={ngauss} => [{', '.join(f'{v:.15g}' for v in actual)}]") From bffeaf04826d44341f344d16fc080095c65a7133 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 30 Jul 2025 14:54:04 -0400 Subject: [PATCH 05/29] use sasmodels.compare -seed= for reproducibile -sets --- sasmodels/compare.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/sasmodels/compare.py b/sasmodels/compare.py index 8d24154f..c8d9409d 100755 --- a/sasmodels/compare.py +++ b/sasmodels/compare.py @@ -87,7 +87,7 @@ def __call__(self, **par: float) -> np.ndarray: ... === model parameters === -preset*/-random[=seed] preset or random parameters - -sets=n generates n random datasets with the seed given by -random=seed + -sets=n generates n random datasets using -seed=seed -pars/-nopars* prints the parameter set or not -sphere[=150] set up spherical integration over theta/phi using n points -mono*/-poly suppress or allow polydispersity on generated parameters @@ -1030,7 +1030,7 @@ def plot_models(opts, result, limits=None, setnum=0): '2d', '1d', 'sesans', # Parameter set - 'preset', 'random', 'random=', 'sets=', + 'preset', 'random', 'random=', 'sets=', 'seed=', 'nopars', 'pars', 'sphere', 'sphere=', # integrate over a sphere in 2d with n points 'poly', 'mono', @@ -1233,6 +1233,7 @@ def parse_opts(argv): elif arg.startswith('-res='): opts['res'] = arg[5:] elif arg.startswith('-noise='): opts['noise'] = float(arg[7:]) elif arg.startswith('-sets='): opts['sets'] = int(arg[6:]) + elif arg.startswith('-seed='): opts['seed'] = int(arg[6:]) elif arg.startswith('-accuracy='): opts['accuracy'] = arg[10:] elif arg.startswith('-cutoff='): opts['cutoff'] = arg[8:] elif arg.startswith('-title='): opts['title'] = arg[7:] From 1c2b23cd7b2e6b5f0070f06b7e5b728c90ccea29 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Fri, 25 Jul 2025 19:28:43 -0400 Subject: [PATCH 06/29] adaptive integration for cylinder using qr heuristic --- sasmodels/models/cylinderp.c | 104 + sasmodels/models/cylinderp.py | 251 + sasmodels/models/lib/adaptive.c | 11213 ++++++++++++++++++++++++++++++ 3 files changed, 11568 insertions(+) create mode 100644 sasmodels/models/cylinderp.c create mode 100644 sasmodels/models/cylinderp.py create mode 100644 sasmodels/models/lib/adaptive.c diff --git a/sasmodels/models/cylinderp.c b/sasmodels/models/cylinderp.c new file mode 100644 index 00000000..e47ca2c9 --- /dev/null +++ b/sasmodels/models/cylinderp.c @@ -0,0 +1,104 @@ +static double +form_volume(double radius, double length) +{ + return M_PI*radius*radius*length; +} + +static double +_fq(double qab, double qc, double radius, double length) +{ + return sas_2J1x_x(qab*radius) * sas_sinx_x(qc*0.5*length); +} + +static double +radius_from_excluded_volume(double radius, double length) +{ + return 0.5*cbrt(0.75*radius*(2.0*radius*length + + (radius + length)*(M_PI*radius + length))); +} + +static double +radius_from_volume(double radius, double length) +{ + return cbrt(M_PI*radius*radius*length/M_4PI_3); +} + +static double +radius_from_diagonal(double radius, double length) +{ + return sqrt(radius*radius + 0.25*length*length); +} + +static double +radius_effective(int mode, double radius, double length) +{ + switch (mode) { + default: + case 1: + return radius_from_excluded_volume(radius, length); + case 2: + return radius_from_volume(radius, length); + case 3: + return radius; + case 4: + return 0.5*length; + case 5: + return (radius < 0.5*length ? radius : 0.5*length); + case 6: + return (radius > 0.5*length ? radius : 0.5*length); + case 7: + return radius_from_diagonal(radius,length); + } +} + + +static void +Fq(double q, + double *F1, + double *F2, + double sld, + double solvent_sld, + double radius, + double length) +{ + // translate a point in [-1,1] to a point in [0, pi/2] + const double zm = M_PI_4; + const double zb = M_PI_4; + + double total_F1 = 0.0; + double total_F2 = 0.0; + + double qr = q*(radius > length ? radius : length); + double *w, *z; + int n = gauss_weights(qr, &w, &z); + for (int i=0; i + # Various values for R_eff, depending on mode + r_effs = [ + 0., + 0.5*(0.75*radius*(2.0*radius*length + + (radius + length)*(pi*radius + length)))**(1./3.), + (0.75*radius**2*length)**(1./3.), + radius, + length/2., + min(radius, length/2.), + max(radius, length/2.), + np.sqrt(4*radius**2 + length**2)/2., + ] + tests.extend([ + ({'radius_effective_mode': 0}, q, F, Fsq, r_effs[0], V, Vr), + ({'radius_effective_mode': 1}, q, F, Fsq, r_effs[1], V, Vr), + ({'radius_effective_mode': 2}, q, F, Fsq, r_effs[2], V, Vr), + ({'radius_effective_mode': 3}, q, F, Fsq, r_effs[3], V, Vr), + ({'radius_effective_mode': 4}, q, F, Fsq, r_effs[4], V, Vr), + ({'radius_effective_mode': 5}, q, F, Fsq, r_effs[5], V, Vr), + ({'radius_effective_mode': 6}, q, F, Fsq, r_effs[6], V, Vr), + ({'radius_effective_mode': 7}, q, F, Fsq, r_effs[7], V, Vr), + ]) + +# Test Reff and volume with default model parameters +_extend_with_reff_tests(parameters[2][2], parameters[3][2]) +del _extend_with_reff_tests + +# ADDED by: RKH ON: 18Mar2016 renamed sld's etc diff --git a/sasmodels/models/lib/adaptive.c b/sasmodels/models/lib/adaptive.c new file mode 100644 index 00000000..bd4a0f50 --- /dev/null +++ b/sasmodels/models/lib/adaptive.c @@ -0,0 +1,11213 @@ +// Created by Andrew Jackson on 4/23/07 + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 76 +#define GAUSS_Z Gauss76Z +#define GAUSS_W Gauss76Wt + +// Gaussians +constant double Gauss76Wt[76] = { + .00126779163408536, //0 + .00294910295364247, + .00462793522803742, + .00629918049732845, + .00795984747723973, + .00960710541471375, + .0112381685696677, + .0128502838475101, + .0144407317482767, + .0160068299122486, + .0175459372914742, //10 + .0190554584671906, + .020532847967908, + .0219756145344162, + .0233813253070112, + .0247476099206597, + .026072164497986, + .0273527555318275, + .028587223650054, + .029773487255905, + .0309095460374916, //20 + .0319934843404216, + .0330234743977917, + .0339977794120564, + .0349147564835508, + .0357728593807139, + .0365706411473296, + .0373067565423816, + .0379799643084053, + .0385891292645067, + .0391332242205184, //30 + .0396113317090621, + .0400226455325968, + .040366472122844, + .0406422317102947, + .0408494593018285, + .040987805464794, + .0410570369162294, + .0410570369162294, + .040987805464794, + .0408494593018285, //40 + .0406422317102947, + .040366472122844, + .0400226455325968, + .0396113317090621, + .0391332242205184, + .0385891292645067, + .0379799643084053, + .0373067565423816, + .0365706411473296, + .0357728593807139, //50 + .0349147564835508, + .0339977794120564, + .0330234743977917, + .0319934843404216, + .0309095460374916, + .029773487255905, + .028587223650054, + .0273527555318275, + .026072164497986, + .0247476099206597, //60 + .0233813253070112, + .0219756145344162, + .020532847967908, + .0190554584671906, + .0175459372914742, + .0160068299122486, + .0144407317482767, + .0128502838475101, + .0112381685696677, + .00960710541471375, //70 + .00795984747723973, + .00629918049732845, + .00462793522803742, + .00294910295364247, + .00126779163408536 //75 (indexed from 0) +}; + +constant double Gauss76Z[76] = { + -.999505948362153, //0 + -.997397786355355, + -.993608772723527, + -.988144453359837, + -.981013938975656, + -.972229228520377, + -.961805126758768, + -.949759207710896, + -.936111781934811, + -.92088586125215, + -.904107119545567, //10 + -.885803849292083, + -.866006913771982, + -.844749694983342, + -.822068037328975, + -.7980001871612, + -.77258672828181, + -.74587051350361, + -.717896592387704, + -.688712135277641, + -.658366353758143, //20 + -.626910417672267, + -.594397368836793, + -.560882031601237, + -.526420920401243, + -.491072144462194, + -.454895309813726, + -.417951418780327, + -.380302767117504, + -.342012838966962, + -.303146199807908, //30 + -.263768387584994, + -.223945802196474, + -.183745593528914, + -.143235548227268, + -.102483975391227, + -.0615595913906112, + -.0205314039939986, + .0205314039939986, + .0615595913906112, + .102483975391227, //40 + .143235548227268, + .183745593528914, + .223945802196474, + .263768387584994, + .303146199807908, + .342012838966962, + .380302767117504, + .417951418780327, + .454895309813726, + .491072144462194, //50 + .526420920401243, + .560882031601237, + .594397368836793, + .626910417672267, + .658366353758143, + .688712135277641, + .717896592387704, + .74587051350361, + .77258672828181, + .7980001871612, //60 + .822068037328975, + .844749694983342, + .866006913771982, + .885803849292083, + .904107119545567, + .92088586125215, + .936111781934811, + .949759207710896, + .961805126758768, + .972229228520377, //70 + .981013938975656, + .988144453359837, + .993608772723527, + .997397786355355, + .999505948362153 //75 +}; + +// Generated by sasmodels.gengauss.gengauss(500) + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 500 +#define GAUSS_Z Gauss500Z +#define GAUSS_W Gauss500Wt + +constant double Gauss500Wt[500]={ + 2.962364450557860e-05, + 6.895707281791116e-05, + 1.083460286937404e-04, + 1.477357747700011e-04, + 1.871207158564209e-04, + 2.264985887109888e-04, + 2.658676532622232e-04, + 3.052262942691012e-04, + 3.445729352095938e-04, + 3.839060141358958e-04, + 4.232239754797495e-04, + 4.625252670006160e-04, + 5.018083384642759e-04, + 5.410716410674521e-04, + 5.803136271950050e-04, + 6.195327503018360e-04, + 6.587274648935693e-04, + 6.978962265241736e-04, + 7.370374918307137e-04, + 7.761497185724180e-04, + 8.152313656795385e-04, + 8.542808933021538e-04, + 8.932967628764972e-04, + 9.322774371650196e-04, + 9.712213803292585e-04, + 1.010127057980878e-03, + 1.048992937247853e-03, + 1.087817486819192e-03, + 1.126599177025894e-03, + 1.165336479880733e-03, + 1.204027869149601e-03, + 1.242671820408409e-03, + 1.281266811103701e-03, + 1.319811320611454e-03, + 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9.915294985827499e-01, + 9.923251917373580e-01, + 9.930817878266696e-01, + 9.937992570414846e-01, + 9.944775711142633e-01, + 9.951167033202715e-01, + 9.957166284786823e-01, + 9.962773229536412e-01, + 9.967987646553128e-01, + 9.972809330409360e-01, + 9.977238091159455e-01, + 9.981273754352636e-01, + 9.984916161049857e-01, + 9.988165167849478e-01, + 9.991020646933555e-01, + 9.993482486165864e-01, + 9.995550589335447e-01, + 9.997224876879449e-01, + 9.998505288592006e-01, + 9.999391798145371e-01, + 9.999884567522129e-01 +}; + +// Generated by sasmodels.gengauss.gengauss(5000) + +#ifdef GAUSS_N +# undef GAUSS_N +# undef GAUSS_Z +# undef GAUSS_W +#endif +#define GAUSS_N 5000 +#define GAUSS_Z Gauss5000Z +#define GAUSS_W Gauss5000Wt + +constant double Gauss5000Wt[5000]={ + 2.967708115050575e-07, + 6.908266104348143e-07, + 1.085465123675602e-06, + 1.480153958519865e-06, + 1.874852422670078e-06, + 2.269553150625779e-06, + 2.664254217133740e-06, + 3.058954680077266e-06, + 3.453654255165420e-06, + 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9.999972197516868e-01, + 9.999985025597460e-01, + 9.999993906966838e-01, + 9.999998843594127e-01 +}; + +static int +gauss_weights(double qr, double **w, double **z) +{ + if (qr < 100) { + *w = Gauss76Wt; *z = Gauss76Z; return 76; + } else if (qr < 750) { + *w = Gauss500Wt; *z = Gauss500Z; return 500; + } else { + *w = Gauss5000Wt; *z = Gauss5000Z; return 5000; + } +} \ No newline at end of file From 56630af2897f4de491f6b492dfbef48f6196a65d Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Tue, 29 Jul 2025 09:49:57 -0400 Subject: [PATCH 07/29] add core shell bicelle; fix gpu build errors (mac) --- sasmodels/models/core_shell_bicelle.c | 11 +++++++---- sasmodels/models/core_shell_bicelle.py | 2 +- sasmodels/models/cylinderp.c | 2 +- sasmodels/models/lib/adaptive.c | 2 +- 4 files changed, 10 insertions(+), 7 deletions(-) diff --git a/sasmodels/models/core_shell_bicelle.c b/sasmodels/models/core_shell_bicelle.c index bddb8d2e..b5d7df9b 100644 --- a/sasmodels/models/core_shell_bicelle.c +++ b/sasmodels/models/core_shell_bicelle.c @@ -93,16 +93,19 @@ Fq(double q, const double uplim = M_PI_4; const double halflength = 0.5*length; + double qr = q*fmax(radius+thick_radius, 2*halflength+thick_face); + constant double *w, *z; + int n = gauss_weights(qr, &w, &z); double total_F1 = 0.0; double total_F2 = 0.0; - for(int i=0;i length ? radius : length); - double *w, *z; + constant double *w, *z; int n = gauss_weights(qr, &w, &z); for (int i=0; i Date: Wed, 30 Jul 2025 10:19:16 -0400 Subject: [PATCH 08/29] adaptive integration for most shape models --- sasmodels/direct_model.py | 20 +- sasmodels/generate.py | 28 +- sasmodels/gengauss.py | 13 +- sasmodels/model_test.py | 40 ++- sasmodels/models/barbell.c | 23 +- sasmodels/models/barbell.py | 2 +- sasmodels/models/capped_cylinder.c | 23 +- sasmodels/models/capped_cylinder.py | 2 +- sasmodels/models/core_shell_bicelle.c | 5 +- .../models/core_shell_bicelle_elliptical.c | 29 +- .../models/core_shell_bicelle_elliptical.py | 2 +- ...core_shell_bicelle_elliptical_belt_rough.c | 29 +- ...ore_shell_bicelle_elliptical_belt_rough.py | 2 +- sasmodels/models/core_shell_cylinder.c | 15 +- sasmodels/models/core_shell_cylinder.py | 2 +- sasmodels/models/core_shell_ellipsoid.c | 12 +- sasmodels/models/core_shell_ellipsoid.py | 12 +- sasmodels/models/core_shell_parallelepiped.c | 24 +- sasmodels/models/core_shell_parallelepiped.py | 2 +- sasmodels/models/cylinder.c | 14 +- sasmodels/models/cylinder.py | 2 +- sasmodels/models/cylinderp.c | 104 -------- sasmodels/models/cylinderp.py | 251 ------------------ sasmodels/models/ellipsoid.c | 15 +- sasmodels/models/ellipsoid.py | 2 +- sasmodels/models/elliptical_cylinder.c | 24 +- sasmodels/models/elliptical_cylinder.py | 2 +- .../models/flexible_cylinder_elliptical.c | 11 +- .../models/flexible_cylinder_elliptical.py | 11 +- sasmodels/models/hollow_cylinder.c | 13 +- sasmodels/models/hollow_cylinder.py | 2 +- sasmodels/models/hollow_rectangular_prism.c | 24 +- sasmodels/models/hollow_rectangular_prism.py | 2 +- .../hollow_rectangular_prism_thin_walls.c | 24 +- .../hollow_rectangular_prism_thin_walls.py | 2 +- sasmodels/models/lib/adaptive.c | 82 +++--- sasmodels/models/parallelepiped.c | 24 +- sasmodels/models/parallelepiped.py | 2 +- sasmodels/models/pringle.c | 20 +- sasmodels/models/pringle.py | 2 +- sasmodels/models/rectangular_prism.c | 27 +- sasmodels/models/rectangular_prism.py | 2 +- sasmodels/models/spherical_sld.c | 3 + sasmodels/models/stacked_disks.c | 13 +- sasmodels/models/stacked_disks.py | 18 +- sasmodels/models/triaxial_ellipsoid.c | 29 +- sasmodels/models/triaxial_ellipsoid.py | 2 +- 47 files changed, 434 insertions(+), 578 deletions(-) delete mode 100644 sasmodels/models/cylinderp.c delete mode 100644 sasmodels/models/cylinderp.py diff --git a/sasmodels/direct_model.py b/sasmodels/direct_model.py index 7662e17a..2fad3406 100644 --- a/sasmodels/direct_model.py +++ b/sasmodels/direct_model.py @@ -453,14 +453,18 @@ def test_reparameterize(): except Exception: pass -def _direct_calculate(model, data, pars): +def _direct_calculate(model, data, pars, ngauss=0): from .core import build_model, load_model_info + from .generate import set_integration_size + model_info = load_model_info(model) + if ngauss != 0: + set_integration_size(model_info, ngauss) kernel = build_model(model_info) calculator = DirectModel(data, kernel) return calculator(**pars) -def Iq(model, q, dq=None, ql=None, qw=None, **pars): +def Iq(model, q, dq=None, ql=None, qw=None, ngauss=0, **pars): """ Compute I(q) for *model*. Resolution is *dq* for pinhole or *ql* and *qw* for slit geometry. Use 0 or None for infinite slits. @@ -498,16 +502,16 @@ def broadcast(v): else np.full(len(q), v) if np.isscalar(v) else _as_numpy(v)) data.dxl, data.dxw = broadcast(ql), broadcast(qw) - return _direct_calculate(model, data, pars) + return _direct_calculate(model, data, pars, ngauss=ngauss) -def Iqxy(model, qx, qy, dqx=None, dqy=None, **pars): +def Iqxy(model, qx, qy, dqx=None, dqy=None, ngauss=0, **pars): """ Compute I(qx, qy) for *model*. Resolution is *dqx* and *dqy*. See :func:`Iq` for details on model and parameters. """ from .data import Data2D data = Data2D(x=qx, y=qy, dx=dqx, dy=dqy) - return _direct_calculate(model, data, pars) + return _direct_calculate(model, data, pars, ngauss=ngauss) def Gxi(model, xi, **pars): """ @@ -528,6 +532,8 @@ def main(): if len(sys.argv) < 3: print("usage: python -m sasmodels.direct_model modelname (q|qx,qy) par=val ...") sys.exit(1) + + ngauss = 0 model = sys.argv[1] call = sys.argv[2].upper() pars = dict((k, (float(v) if not k.endswith("_pd_type") else v)) @@ -542,13 +548,13 @@ def main(): dq = dqw = dql = None #dq = [q*0.05] # 5% pinhole resolution #dqw, dql = [q*0.05], [1.0] # 5% horizontal slit resolution - print(Iq(model, [q], dq=dq, qw=dqw, ql=dql, **pars)[0]) + print(Iq(model, [q], dq=dq, qw=dqw, ql=dql, ngauss=ngauss, **pars)[0]) #print(Gxi(model, [q], **pars)[0]) elif len(values) == 2: qx, qy = values dq = None #dq = [0.005] # 5% pinhole resolution at q = 0.1 - print(Iqxy(model, [qx], [qy], dqx=dq, dqy=dq, **pars)[0]) + print(Iqxy(model, [qx], [qy], dqx=dq, dqy=dq, ngauss=ngauss, **pars)[0]) else: print("use q or qx,qy") sys.exit(1) diff --git a/sasmodels/generate.py b/sasmodels/generate.py index 7db1c3ec..55f395c6 100644 --- a/sasmodels/generate.py +++ b/sasmodels/generate.py @@ -291,13 +291,27 @@ def set_integration_size(info, n): Note: this really ought to be a method in modelinfo, but that leads to import loops. """ - if info.source and any(lib.startswith('lib/gauss') for lib in info.source): - from .gengauss import gengauss - path = joinpath(MODEL_PATH, "lib", "gauss%d.c"%n) - if not exists(path): - gengauss(n, path) - info.source = ["lib/gauss%d.c"%n if lib.startswith('lib/gauss') - else lib for lib in info.source] + from .gengauss import gengauss + + if not info.source: + return + + # Generate the integration points + path = joinpath(MODEL_PATH, "lib", f"gauss{n}.c") + if not exists(path): + # print(f"building Gaussian integration points of size {n} in {str(path)}") + gengauss(n, path) + + # Replace adaptive.c or lib/gauss.c + try: + index = info.source.index("lib/adaptive.c") + info.source[index:index+1] = [f"lib/gauss{n}.c", "lib/nonadaptive.c"] + except ValueError: + for index in range(len(info.source)-1, -1, -1): + if info.source[index].startswith("lib/gauss"): + info.source[index] = f"lib/gauss{n}.c" + break + # print("info.source is now", info.source) def format_units(units): # type: (str) -> str diff --git a/sasmodels/gengauss.py b/sasmodels/gengauss.py index a9ce027f..2ef06313 100755 --- a/sasmodels/gengauss.py +++ b/sasmodels/gengauss.py @@ -21,19 +21,18 @@ def gengauss(n, path): array_size = n with open(path, "w") as fid: - fid.write("""\ -// Generated by sasmodels.gengauss.gengauss(%d) + fid.write(f"""\ +// Generated by sasmodels.gengauss.gengauss({n}) #ifdef GAUSS_N # undef GAUSS_N # undef GAUSS_Z # undef GAUSS_W #endif -#define GAUSS_N %d -#define GAUSS_Z Gauss%dZ -#define GAUSS_W Gauss%dWt - -"""%(n, n, n, n)) +#define GAUSS_N {n} +#define GAUSS_Z Gauss{n}Z +#define GAUSS_W Gauss{n}Wt +""") if array_size != n: fid.write("// Note: using array size %d so that it is a multiple of 4\n\n"%array_size) diff --git a/sasmodels/model_test.py b/sasmodels/model_test.py index ef9b079b..2a67c9ef 100755 --- a/sasmodels/model_test.py +++ b/sasmodels/model_test.py @@ -579,6 +579,31 @@ def _build_test(test): for test in tests: yield _build_test(test) +def _generate_target_values(modelname, ngauss=0): + from .generate import set_integration_size + + model_info = load_model_info(modelname) + if ngauss != 0: + set_integration_size(model_info, ngauss) + model = build_model(model_info, platform="dll", dtype="d") + + for pars, q, Iq in model_info.tests: + qin = q + if isinstance(Iq, float): + q, Iq = [q], [Iq] + if isinstance(q[0], tuple): + qx, qy = zip(*q) + q_vectors = [np.array(qx), np.array(qy)] + else: + q_vectors = [np.array(q)] + kernel = model.make_kernel(q_vectors) + target = np.array(Iq) + actual = call_kernel(kernel, pars) + if True or (actual != target).any(): + print("Test:", modelname, pars) + print(f" q = ", qin) + print(f" current => [{', '.join(f'{v:.15g}' for v in target)}]") + print(f" ngauss={ngauss} => [{', '.join(f'{v:.15g}' for v in actual)}]") def main(): # type: () -> int @@ -601,6 +626,11 @@ def main(): help="Engines on which to run the test. " "Valid values are opencl, cuda, dll, and all. " "Defaults to all if no value is given") + parser.add_argument("-t", "--targets", action="store_true", + help="Generate target values for test.") + parser.add_argument("--ngauss", type=int, default=10000, + help="Number of gauss points to use in integration for " + "target values. Warning: this is very slow the first time.") parser.add_argument("models", nargs="*", help="The names of the models to be tested. " "If the first model is 'all', then all but the listed " @@ -630,9 +660,13 @@ def main(): print("unknown engine " + opts.engine) return 1 - runner = TestRunner(verbosity=opts.verbose, **test_args) - result = runner.run(make_suite(loaders, opts.models)) - return 1 if result.failures or result.errors else 0 + if opts.targets: + for model in opts.models: + _generate_target_values(model, ngauss=opts.ngauss) + else: + runner = TestRunner(verbosity=opts.verbose, **test_args) + result = runner.run(make_suite(loaders, opts.models)) + return 1 if result.failures or result.errors else 0 if __name__ == "__main__": diff --git a/sasmodels/models/barbell.c b/sasmodels/models/barbell.c index 87f1553e..c1344d0f 100644 --- a/sasmodels/models/barbell.c +++ b/sasmodels/models/barbell.c @@ -19,13 +19,18 @@ _bell_kernel(double qab, double qc, double h, double radius_bell, const double m = radius_bell*qc; // cos argument slope const double b = (half_length+h)*qc; // cos argument intercept const double qab_r = radius_bell*qab; // Q*R*sin(theta) + + const double qr_max = fmax(qab_r, m); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + double total = 0.0; - for (int i = 0; i < GAUSS_N; i++){ - const double t = GAUSS_Z[i]*zm + zb; + for (int i = 0; i < n; i++){ + const double t = z[i]*zm + zb; const double radical = 1.0 - t*t; const double bj = sas_2J1x_x(qab_r*sqrt(radical)); const double Fq = cos(m*t + b) * radical * bj; - total += GAUSS_W[i] * Fq; + total += w[i] * Fq; } // translate dx in [-1,1] to dx in [lower,upper] const double integral = total*zm; @@ -110,21 +115,25 @@ Fq(double q,double *F1, double *F2, double sld, double solvent_sld, const double h = sqrt(square(radius_bell) - square(radius)); const double half_length = 0.5*length; + const double qr_max = q*fmax(radius, half_length); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + // translate a point in [-1,1] to a point in [0, pi/2] const double zm = M_PI_4; const double zb = M_PI_4; double total_F1 = 0.0; double total_F2 = 0.0; - for (int i = 0; i < GAUSS_N; i++){ - const double theta = GAUSS_Z[i]*zm + zb; + for (int i = 0; i < n; i++){ + const double theta = z[i]*zm + zb; double sin_theta, cos_theta; // slots to hold sincos function output SINCOS(theta, sin_theta, cos_theta); const double qab = q*sin_theta; const double qc = q*cos_theta; const double Aq = _fq(qab, qc, h, radius_bell, radius, half_length); // scale by sin_theta for spherical coord integration - total_F1 += GAUSS_W[i] * Aq * sin_theta; - total_F2 += GAUSS_W[i] * Aq * Aq * sin_theta; + total_F1 += w[i] * Aq * sin_theta; + total_F2 += w[i] * Aq * Aq * sin_theta; } // translate dx in [-1,1] to dx in [lower,upper] const double form_avg = total_F1 * zm; diff --git a/sasmodels/models/barbell.py b/sasmodels/models/barbell.py index d7f3d307..4f3fbcb7 100644 --- a/sasmodels/models/barbell.py +++ b/sasmodels/models/barbell.py @@ -117,7 +117,7 @@ ] # pylint: enable=bad-whitespace, line-too-long -source = ["lib/polevl.c", "lib/sas_J1.c", "lib/gauss76.c", "barbell.c"] +source = ["lib/polevl.c", "lib/sas_J1.c", "lib/adaptive.c", "barbell.c"] valid = "radius_bell >= radius" have_Fq = True radius_effective_modes = [ diff --git a/sasmodels/models/capped_cylinder.c b/sasmodels/models/capped_cylinder.c index c792574c..80c23a18 100644 --- a/sasmodels/models/capped_cylinder.c +++ b/sasmodels/models/capped_cylinder.c @@ -26,13 +26,18 @@ _cap_kernel(double qab, double qc, double h, double radius_cap, const double m = radius_cap*qc; // cos argument slope const double b = (half_length+h)*qc; // cos argument intercept const double qab_r = radius_cap*qab; // Q*R*sin(theta) + + const double qr_max = fmax(qab_r, m); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + double total = 0.0; - for (int i=0; i [0, 1] const double m = 0.5; const double b = 0.5; double total_F1 = 0.0; //initialize intergral double total_F2 = 0.0; //initialize intergral - for(int i=0;i 0.5*length ? radius : 0.5*length); - case 7: - return radius_from_diagonal(radius,length); - } -} - - -static void -Fq(double q, - double *F1, - double *F2, - double sld, - double solvent_sld, - double radius, - double length) -{ - // translate a point in [-1,1] to a point in [0, pi/2] - const double zm = M_PI_4; - const double zb = M_PI_4; - - double total_F1 = 0.0; - double total_F2 = 0.0; - - double qr = q*(radius > length ? radius : length); - constant double *w, *z; - int n = gauss_weights(qr, &w, &z); - for (int i=0; i - # Various values for R_eff, depending on mode - r_effs = [ - 0., - 0.5*(0.75*radius*(2.0*radius*length - + (radius + length)*(pi*radius + length)))**(1./3.), - (0.75*radius**2*length)**(1./3.), - radius, - length/2., - min(radius, length/2.), - max(radius, length/2.), - np.sqrt(4*radius**2 + length**2)/2., - ] - tests.extend([ - ({'radius_effective_mode': 0}, q, F, Fsq, r_effs[0], V, Vr), - ({'radius_effective_mode': 1}, q, F, Fsq, r_effs[1], V, Vr), - ({'radius_effective_mode': 2}, q, F, Fsq, r_effs[2], V, Vr), - ({'radius_effective_mode': 3}, q, F, Fsq, r_effs[3], V, Vr), - ({'radius_effective_mode': 4}, q, F, Fsq, r_effs[4], V, Vr), - ({'radius_effective_mode': 5}, q, F, Fsq, r_effs[5], V, Vr), - ({'radius_effective_mode': 6}, q, F, Fsq, r_effs[6], V, Vr), - ({'radius_effective_mode': 7}, q, F, Fsq, r_effs[7], V, Vr), - ]) - -# Test Reff and volume with default model parameters -_extend_with_reff_tests(parameters[2][2], parameters[3][2]) -del _extend_with_reff_tests - -# ADDED by: RKH ON: 18Mar2016 renamed sld's etc diff --git a/sasmodels/models/ellipsoid.c b/sasmodels/models/ellipsoid.c index b91b0b51..6ac42a18 100644 --- a/sasmodels/models/ellipsoid.c +++ b/sasmodels/models/ellipsoid.c @@ -64,18 +64,23 @@ Fq(double q, // u = sin, du = cos dT // i(h) = int_0^1 Phi^2(h a sqrt(1 + u^2(v^2-1)) du const double v_square_minus_one = square(radius_polar/radius_equatorial) - 1.0; + + const double qr_max = q*fmax(radius_polar,radius_equatorial); + constant double *w, *z; + int n = gauss_weights(qr_max, &w, &z); + // translate a point in [-1,1] to a point in [0, 1] - // const double u = GAUSS_Z[i]*(upper-lower)/2 + (upper+lower)/2; + // const double u = z[i]*(upper-lower)/2 + (upper+lower)/2; const double zm = 0.5; const double zb = 0.5; double total_F2 = 0.0; double total_F1 = 0.0; - for (int i=0;i Date: Wed, 30 Jul 2025 16:19:23 +0000 Subject: [PATCH 09/29] [pre-commit.ci lite] apply automatic fixes for ruff linting errors --- sasmodels/model_test.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sasmodels/model_test.py b/sasmodels/model_test.py index 2a67c9ef..4d0ca340 100755 --- a/sasmodels/model_test.py +++ b/sasmodels/model_test.py @@ -601,7 +601,7 @@ def _generate_target_values(modelname, ngauss=0): actual = call_kernel(kernel, pars) if True or (actual != target).any(): print("Test:", modelname, pars) - print(f" q = ", qin) + print(" q = ", qin) print(f" current => [{', '.join(f'{v:.15g}' for v in target)}]") print(f" ngauss={ngauss} => [{', '.join(f'{v:.15g}' for v in actual)}]") From 615df7145463540bd8a2e0f2958e8810dd5d3dd4 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 30 Jul 2025 14:54:04 -0400 Subject: [PATCH 10/29] use sasmodels.compare -seed= for reproducibile -sets --- sasmodels/compare.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/sasmodels/compare.py b/sasmodels/compare.py index 081e2589..57370c75 100755 --- a/sasmodels/compare.py +++ b/sasmodels/compare.py @@ -80,7 +80,7 @@ def __call__(self, **par: float) -> np.ndarray: ... === model parameters === -preset*/-random[=seed] preset or random parameters - -sets=n generates n random datasets with the seed given by -random=seed + -sets=n generates n random datasets using -seed=seed -pars/-nopars* prints the parameter set or not -sphere[=150] set up spherical integration over theta/phi using n points -mono*/-poly suppress or allow polydispersity on generated parameters @@ -1023,7 +1023,7 @@ def plot_models(opts, result, limits=None, setnum=0): '2d', '1d', 'sesans', # Parameter set - 'preset', 'random', 'random=', 'sets=', + 'preset', 'random', 'random=', 'sets=', 'seed=', 'nopars', 'pars', 'sphere', 'sphere=', # integrate over a sphere in 2d with n points 'poly', 'mono', @@ -1227,6 +1227,7 @@ def parse_opts(argv): elif arg.startswith('-res='): opts['res'] = arg[5:] elif arg.startswith('-noise='): opts['noise'] = float(arg[7:]) elif arg.startswith('-sets='): opts['sets'] = int(arg[6:]) + elif arg.startswith('-seed='): opts['seed'] = int(arg[6:]) elif arg.startswith('-accuracy='): opts['accuracy'] = arg[10:] elif arg.startswith('-cutoff='): opts['cutoff'] = arg[8:] elif arg.startswith('-title='): opts['title'] = arg[7:] From 40df89041fb5c4e95838cae1d8a0573d5b5270ab Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Thu, 9 Apr 2026 21:09:42 -0400 Subject: [PATCH 11/29] improve accuracy of large triaxial ellipsoids --- sasmodels/models/triaxial_ellipsoid.c | 16 +++++----------- 1 file changed, 5 insertions(+), 11 deletions(-) diff --git a/sasmodels/models/triaxial_ellipsoid.c b/sasmodels/models/triaxial_ellipsoid.c index 19b9cfcb..00a32de2 100644 --- a/sasmodels/models/triaxial_ellipsoid.c +++ b/sasmodels/models/triaxial_ellipsoid.c @@ -101,9 +101,7 @@ Fq(double q, const double pa = square(radius_equat_minor/radius_equat_major) - 1.0; const double pc = square(radius_polar/radius_equat_major) - 1.0; - // TODO: check that c_length dominates the outer loop, and a_length, b_length inner - // const double qr_max = q*fmax(fmax(radius_equat_minor, radius_equat_major), radius_polar); - const double qr_max = q*radius_polar; + const double qr_max = q*fmax(fmax(radius_equat_minor, radius_equat_major), radius_polar); constant double *z, *w; int n = gauss_weights(qr_max, &w, &z); @@ -117,21 +115,17 @@ Fq(double q, const double phi = z[i]*zm + zb; const double pa_sinsq_phi = pa*square(sin(phi)); - const double qr_max_inner = q*fmax(radius_equat_major, radius_equat_minor); - constant double *z_inner, *w_inner; - int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); - double inner_sum_F1 = 0.0; double inner_sum_F2 = 0.0; const double um = 0.5; const double ub = 0.5; - for (int j=0;j Date: Thu, 9 Apr 2026 21:12:03 -0400 Subject: [PATCH 12/29] add missing lib/nonadaptive.c which is used for sasmodels.compare accuracy tests --- sasmodels/models/lib/nonadaptive.c | 11 +++++++++++ 1 file changed, 11 insertions(+) create mode 100644 sasmodels/models/lib/nonadaptive.c diff --git a/sasmodels/models/lib/nonadaptive.c b/sasmodels/models/lib/nonadaptive.c new file mode 100644 index 00000000..993121ba --- /dev/null +++ b/sasmodels/models/lib/nonadaptive.c @@ -0,0 +1,11 @@ +// To force a fixed rather than adaptive integration scheme, replace [..., "lib/adaptive.c", ...] +// with [..., "lib/gauss.c", "lib/nonadaptive.c", ...] in your source lists. + +#define GAUSS_76 0.0 // Doesn't matter since qr is ignored +#define GAUSS_500 0.0 // Doesn't matter since qr is ignored + +static int +gauss_weights(double qr, constant double **w, constant double **z) +{ + *w = GAUSS_W; *z = GAUSS_Z; return GAUSS_N; +} \ No newline at end of file From 5881ff7f470f9ef2ce3612de7ab870d5bddfffac Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Thu, 9 Apr 2026 21:14:19 -0400 Subject: [PATCH 13/29] remove merge conflict --- sasmodels/direct_model.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/sasmodels/direct_model.py b/sasmodels/direct_model.py index 2fad3406..03732a89 100644 --- a/sasmodels/direct_model.py +++ b/sasmodels/direct_model.py @@ -547,7 +547,7 @@ def main(): q, = values dq = dqw = dql = None #dq = [q*0.05] # 5% pinhole resolution - #dqw, dql = [q*0.05], [1.0] # 5% horizontal slit resolution + dqw, dql = [q*0.05], [1.0] # 5% horizontal slit resolution print(Iq(model, [q], dq=dq, qw=dqw, ql=dql, ngauss=ngauss, **pars)[0]) #print(Gxi(model, [q], **pars)[0]) elif len(values) == 2: From 26a5f8d294437357951d2e7dd29e3c2eaaeb2d9a Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Mon, 13 Apr 2026 15:58:43 -0400 Subject: [PATCH 14/29] improve accuracy of long rectangular prism models --- sasmodels/models/core_shell_parallelepiped.c | 6 +++--- sasmodels/models/hollow_rectangular_prism.c | 6 +++--- sasmodels/models/parallelepiped.c | 6 +++--- sasmodels/models/rectangular_prism.c | 6 +++--- 4 files changed, 12 insertions(+), 12 deletions(-) diff --git a/sasmodels/models/core_shell_parallelepiped.c b/sasmodels/models/core_shell_parallelepiped.c index 12b5ee28..55e3bd78 100644 --- a/sasmodels/models/core_shell_parallelepiped.c +++ b/sasmodels/models/core_shell_parallelepiped.c @@ -131,9 +131,9 @@ Fq(double q, const double drB = (brim_sld-solvent_sld); const double drC = (crim_sld-solvent_sld); - const double qr_max = q*0.5*tC; + const double qr_max_outer = q*fmax(sqrt(tA*tA + tB*tB), tC)/2; constant double *w, *z; - int n = gauss_weights(qr_max, &w, &z); + int n = gauss_weights(qr_max_outer, &w, &z); // outer integral (with gauss points), integration limits = 0, 1 // substitute d_cos_alpha for sin_alpha d_alpha @@ -147,7 +147,7 @@ Fq(double q, const double qr_max_inner = mu*fmax(tA, tB); // = qab*max(len)/2 constant double *w_inner, *z_inner; - int n_inner = gauss_weights(qr_max, &w_inner, &z_inner); + int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); // inner integral (with gauss points), integration limits = 0, 1 // substitute beta = PI/2 u (so 2/PI * d_(PI/2 * beta) = d_beta) diff --git a/sasmodels/models/hollow_rectangular_prism.c b/sasmodels/models/hollow_rectangular_prism.c index d2727227..3f420a44 100644 --- a/sasmodels/models/hollow_rectangular_prism.c +++ b/sasmodels/models/hollow_rectangular_prism.c @@ -72,9 +72,9 @@ Fq(double q, const double vol_total = length_a * length_b * length_c; const double vol_core = 8.0 * (a_half-thickness) * (b_half-thickness) * (c_half-thickness); - const double qr_max = q*c_half; + const double qr_max_outer = q*fmax(sqrt(length_a*length_a + length_b*length_b), length_c)/2; constant double *w, *z; - int n = gauss_weights(qr_max, &w, &z); + int n = gauss_weights(qr_max_outer, &w, &z); //Integration limits to use in Gaussian quadrature const double v1a = 0.0; @@ -95,7 +95,7 @@ Fq(double q, const double qr_max_inner = q*sin_theta*fmax(a_half, b_half); // = qab*max(len)/2 constant double *w_inner, *z_inner; - int n_inner = gauss_weights(qr_max, &w_inner, &z_inner); + int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); double inner_sum_F1 = 0.0; double inner_sum_F2 = 0.0; diff --git a/sasmodels/models/parallelepiped.c b/sasmodels/models/parallelepiped.c index 7ee90563..81e20f17 100644 --- a/sasmodels/models/parallelepiped.c +++ b/sasmodels/models/parallelepiped.c @@ -75,9 +75,9 @@ Fq(double q, const double a_scaled = length_a / length_b; const double c_scaled = length_c / length_b; - const double qr_max = mu*c_scaled; + const double qr_max_outer = q*fmax(sqrt(length_a*length_a + length_b*length_b), length_c)/2; constant double *w, *z; - int n = gauss_weights(qr_max, &w, &z); + int n = gauss_weights(qr_max_outer, &w, &z); // outer integral (with gauss points), integration limits = 0, 1 double outer_total_F1 = 0.0; //initialize integral @@ -88,7 +88,7 @@ Fq(double q, const double qr_max_inner = mu_proj*fmax(a_scaled, 1.0); // = qab*max(len)/2 constant double *w_inner, *z_inner; - int n_inner = gauss_weights(qr_max, &w_inner, &z_inner); + int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); // inner integral (with gauss points), integration limits = 0, 1 // corresponding to angles from 0 to pi/2. diff --git a/sasmodels/models/rectangular_prism.c b/sasmodels/models/rectangular_prism.c index 140cb3ac..d5f88d47 100644 --- a/sasmodels/models/rectangular_prism.c +++ b/sasmodels/models/rectangular_prism.c @@ -118,9 +118,9 @@ Fq(double q, const double b_half = 0.5 * length_b; const double c_half = 0.5 * length_c; - const double qr_max = q*c_half; + const double qr_max_outer = q*fmax(sqrt(length_a*length_a + length_b*length_b), length_c)/2; constant double *w, *z; - int n = gauss_weights(qr_max, &w, &z); + int n = gauss_weights(qr_max_outer, &w, &z); //Integration limits to use in Gaussian quadrature const double v1a = 0.0; @@ -139,7 +139,7 @@ Fq(double q, const double qr_max_inner = q*sin_theta*fmax(a_half, b_half); constant double *w_inner, *z_inner; - int n_inner = gauss_weights(qr_max, &w_inner, &z_inner); + int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); double inner_sum_F1 = 0.0; double inner_sum_F2 = 0.0; From da3b5337a511200603cf4cb6ab5028b72f900e1c Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Mon, 13 Apr 2026 16:00:44 -0400 Subject: [PATCH 15/29] improve accuracy of long rectangular prism models --- sasmodels/models/hollow_rectangular_prism_thin_walls.c | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/sasmodels/models/hollow_rectangular_prism_thin_walls.c b/sasmodels/models/hollow_rectangular_prism_thin_walls.c index 17204b8c..279365de 100644 --- a/sasmodels/models/hollow_rectangular_prism_thin_walls.c +++ b/sasmodels/models/hollow_rectangular_prism_thin_walls.c @@ -64,9 +64,9 @@ Fq(double q, const double b_half = 0.5 * length_b; const double c_half = 0.5 * length_c; - const double qr_max = q*c_half; + const double qr_max_outer = q*fmax(sqrt(length_a*length_a + length_b*length_b), length_c)/2; constant double *w, *z; - int n = gauss_weights(qr_max, &w, &z); + int n = gauss_weights(qr_max_outer, &w, &z); //Integration limits to use in Gaussian quadrature const double v1a = 0.0; @@ -90,7 +90,7 @@ Fq(double q, const double qr_max_inner = q*sin_theta*fmax(a_half, b_half); // = qab*max(len)/2 constant double *w_inner, *z_inner; - int n_inner = gauss_weights(qr_max, &w_inner, &z_inner); + int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); double inner_sum_F1 = 0.0; double inner_sum_F2 = 0.0; From 10c9f31ca00eafca0c837e4140598a797b44f2fe Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Mon, 13 Apr 2026 16:45:09 -0400 Subject: [PATCH 16/29] improve accuracy of elliptical cylinder model --- sasmodels/models/elliptical_cylinder.c | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/sasmodels/models/elliptical_cylinder.c b/sasmodels/models/elliptical_cylinder.c index 22ae7824..28da822f 100644 --- a/sasmodels/models/elliptical_cylinder.c +++ b/sasmodels/models/elliptical_cylinder.c @@ -82,21 +82,22 @@ Fq(double q, double *F1, double *F2, double radius_minor, double r_ratio, double const double rA = 0.5*(square(radius_major) + square(radius_minor)); const double rB = 0.5*(square(radius_major) - square(radius_minor)); - const double qr_max = q*0.5*length; - constant double *w, *z; - int n = gauss_weights(qr_max, &w, &z); + constant double *w_outer, *z_outer; + const double qr_max_outer = q*fmax(0.5*length, fmax(radius_minor, radius_minor*r_ratio)); + int n_outer = gauss_weights(qr_max_outer, &w_outer, &z_outer); - const double qr_max_inner = q*fmax(radius_minor, radius_major); constant double *w_inner, *z_inner; - int n_inner = gauss_weights(qr_max, &w_inner, &z_inner); + const double qr_max_inner = q*fmax(radius_minor, radius_major); + int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); //initialize integral double outer_sum_F1 = 0.0; double outer_sum_F2 = 0.0; - for(int i=0;i Date: Mon, 13 Apr 2026 16:56:28 -0400 Subject: [PATCH 17/29] Tag gaussian integration variables n,z,w with _outer --- sasmodels/models/core_shell_bicelle_elliptical.c | 14 +++++++------- sasmodels/models/core_shell_parallelepiped.c | 12 ++++++------ sasmodels/models/hollow_rectangular_prism.c | 12 ++++++------ .../models/hollow_rectangular_prism_thin_walls.c | 12 ++++++------ sasmodels/models/parallelepiped.c | 12 ++++++------ 5 files changed, 31 insertions(+), 31 deletions(-) diff --git a/sasmodels/models/core_shell_bicelle_elliptical.c b/sasmodels/models/core_shell_bicelle_elliptical.c index 29282565..a3f38f80 100644 --- a/sasmodels/models/core_shell_bicelle_elliptical.c +++ b/sasmodels/models/core_shell_bicelle_elliptical.c @@ -83,16 +83,16 @@ Fq(double q, const double dr3 = vol3*(sld_face-sld_rim); const double qr_max = q*(halfheight+thick_face); - constant double *w, *z; - int n = gauss_weights(qr_max, &w, &z); + constant double *w_outer, *z_outer; + int n_outer = gauss_weights(qr_max, &w_outer, &z_outer); //initialize integral double outer_total_F1 = 0.0; double outer_total_F2 = 0.0; - for(int i=0;i Date: Mon, 13 Apr 2026 17:06:17 -0400 Subject: [PATCH 18/29] improve accuracy of elliptical bicelle models --- .../models/core_shell_bicelle_elliptical.c | 6 +++--- .../core_shell_bicelle_elliptical_belt_rough.c | 18 +++++++++--------- 2 files changed, 12 insertions(+), 12 deletions(-) diff --git a/sasmodels/models/core_shell_bicelle_elliptical.c b/sasmodels/models/core_shell_bicelle_elliptical.c index a3f38f80..c554e7c9 100644 --- a/sasmodels/models/core_shell_bicelle_elliptical.c +++ b/sasmodels/models/core_shell_bicelle_elliptical.c @@ -82,9 +82,9 @@ Fq(double q, const double dr2 = vol2*(sld_rim-sld_solvent); const double dr3 = vol3*(sld_face-sld_rim); - const double qr_max = q*(halfheight+thick_face); + const double qr_max_outer = q*fmax(halfheight+thick_face, fmax(r_minor, r_major)+thick_rim); constant double *w_outer, *z_outer; - int n_outer = gauss_weights(qr_max, &w_outer, &z_outer); + int n_outer = gauss_weights(qr_max_outer, &w_outer, &z_outer); //initialize integral double outer_total_F1 = 0.0; @@ -99,7 +99,7 @@ Fq(double q, const double si1 = sas_sinx_x(halfheight*qc); const double si2 = sas_sinx_x((halfheight+thick_face)*qc); - const double qr_max_inner = qab*fmax(r_minor, r_major); + const double qr_max_inner = qab*(fmax(r_minor, r_major)+thick_rim); constant double *w_inner, *z_inner; int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); diff --git a/sasmodels/models/core_shell_bicelle_elliptical_belt_rough.c b/sasmodels/models/core_shell_bicelle_elliptical_belt_rough.c index cbe57c1b..132fb8cd 100644 --- a/sasmodels/models/core_shell_bicelle_elliptical_belt_rough.c +++ b/sasmodels/models/core_shell_bicelle_elliptical_belt_rough.c @@ -93,25 +93,25 @@ Fq(double q, const double dr2 = vol2*(rhor-rhosolv); const double dr3 = vol3*(rhoh-rhosolv); - const double qr_max = q*(halfheight+thick_face); - constant double *w, *z; - int n = gauss_weights(qr_max, &w, &z); + const double qr_max_outer = q*fmax(halfheight+thick_face, fmax(r_minor, r_major)+thick_rim); + constant double *w_outer, *z_outer; + int n_outer = gauss_weights(qr_max_outer, &w_outer, &z_outer); //initialize integral double outer_total_F1 = 0.0; double outer_total_F2 = 0.0; - for(int i=0;i Date: Mon, 13 Apr 2026 19:51:32 -0400 Subject: [PATCH 19/29] improve accuracy of barbell and capped cylinder --- sasmodels/models/barbell.c | 9 +++++++-- sasmodels/models/capped_cylinder.c | 23 +++++++++++++++++++---- 2 files changed, 26 insertions(+), 6 deletions(-) diff --git a/sasmodels/models/barbell.c b/sasmodels/models/barbell.c index c1344d0f..f0b4c5c5 100644 --- a/sasmodels/models/barbell.c +++ b/sasmodels/models/barbell.c @@ -20,7 +20,7 @@ _bell_kernel(double qab, double qc, double h, double radius_bell, const double b = (half_length+h)*qc; // cos argument intercept const double qab_r = radius_bell*qab; // Q*R*sin(theta) - const double qr_max = fmax(qab_r, m); + const double qr_max = fmax(qab_r, m+b); constant double *w, *z; int n = gauss_weights(qr_max, &w, &z); @@ -115,7 +115,12 @@ Fq(double q,double *F1, double *F2, double sld, double solvent_sld, const double h = sqrt(square(radius_bell) - square(radius)); const double half_length = 0.5*length; - const double qr_max = q*fmax(radius, half_length); + // The term h comes from solving the right triangle with diagonal + // equal to the bell radius and horizontal equal to the bar radius. + // The result is the height of the equator above the end of the rod. + // To get the total length of bar+bell use bar length + 2*(bell radius + h). + // We want the radius, so divide that by two. + const double qr_max = q*(half_length + radius_bell + h); constant double *w, *z; int n = gauss_weights(qr_max, &w, &z); diff --git a/sasmodels/models/capped_cylinder.c b/sasmodels/models/capped_cylinder.c index 80c23a18..3c369c86 100644 --- a/sasmodels/models/capped_cylinder.c +++ b/sasmodels/models/capped_cylinder.c @@ -7,7 +7,7 @@ // length is the cylinder length, or the separation between the lens halves // theta is the angle of the cylinder wrt q. static double -_cap_kernel(double qab, double qc, double h, double radius_cap, +_cap_kernel(double qab, double qc, double h, double radius_cap, double radius, double half_length) { // translate a point in [-1,1] to a point in [lower,upper] @@ -27,7 +27,14 @@ _cap_kernel(double qab, double qc, double h, double radius_cap, const double b = (half_length+h)*qc; // cos argument intercept const double qab_r = radius_cap*qab; // Q*R*sin(theta) - const double qr_max = fmax(qab_r, m); + // m+b = qc*(half_length + radius_cap + h). With h in [-radius_cap, 0] depending + // on cylinder radius, that means m+b is in qc*[length/2, length_2 + radius_cap]. + // The qab_r term will be very large for mostly flat caps. Since the bj term will + // oscillate at this frequency, it seems like we should increase the number of + // gauss points to accomodate. However, if we use the radius of the cylinder + // we seem to get good results, so use that to set the number of integration points. + //const double qr_max = fmax(qab_r, m+b); + const double qr_max = fmax(qab*radius, m+b); constant double *w, *z; int n = gauss_weights(qr_max, &w, &z); @@ -48,7 +55,7 @@ _cap_kernel(double qab, double qc, double h, double radius_cap, static double _fq(double qab, double qc, double h, double radius_cap, double radius, double half_length) { - const double cap_Fq = _cap_kernel(qab, qc, h, radius_cap, half_length); + const double cap_Fq = _cap_kernel(qab, qc, h, radius_cap, radius, half_length); const double bj = sas_2J1x_x(radius*qab); const double si = sas_sinx_x(half_length*qc); const double cyl_Fq = 2.0*M_PI*radius*radius*half_length*bj*si; @@ -119,7 +126,15 @@ Fq(double q,double *F1, double *F2, double sld, double solvent_sld, const double h = -sqrt(square(radius_cap) - square(radius)); const double half_length = 0.5*length; - const double qr_max = q*fmax(radius_cap, half_length); + // The term h comes from solving the right triangle with diagonal + // equal to the cap radius and horizontal equal to the bar radius. + // The result is the (negative) height of the equator above the end of the rod. + // To get the total length of bar+cap use bar length + 2*(cap radius + h). + // We want the radius, so divide that by two. + // For a lentil with length=0, the radius will be the dominant term, hence + // the fmax in the calculation below. This isn't needed for the barbell shape + // since the bell length is always greater than the bar radius. + const double qr_max = q*fmax(half_length + radius_cap + h, radius); constant double *w, *z; int n = gauss_weights(qr_max, &w, &z); From 2766c1ecdf02be683f7c84026eea79b0d32c6c78 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Tue, 14 Apr 2026 17:17:40 -0400 Subject: [PATCH 20/29] Tag gaussian integration variables n,z,w with _outer --- sasmodels/models/rectangular_prism.c | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/sasmodels/models/rectangular_prism.c b/sasmodels/models/rectangular_prism.c index d5f88d47..04919b32 100644 --- a/sasmodels/models/rectangular_prism.c +++ b/sasmodels/models/rectangular_prism.c @@ -119,8 +119,8 @@ Fq(double q, const double c_half = 0.5 * length_c; const double qr_max_outer = q*fmax(sqrt(length_a*length_a + length_b*length_b), length_c)/2; - constant double *w, *z; - int n = gauss_weights(qr_max_outer, &w, &z); + constant double *w_outer, *z_outer; + int n_outer = gauss_weights(qr_max_outer, &w_outer, &z_outer); //Integration limits to use in Gaussian quadrature const double v1a = 0.0; @@ -130,8 +130,8 @@ Fq(double q, double outer_sum_F1 = 0.0; double outer_sum_F2 = 0.0; - for(int i=0; i Date: Wed, 15 Apr 2026 15:12:15 -0400 Subject: [PATCH 21/29] compare sin(arccos(x)) to sqrt(1 - x**2) --- explore/precision.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/explore/precision.py b/explore/precision.py index fdc009b7..05880f76 100755 --- a/explore/precision.py +++ b/explore/precision.py @@ -803,6 +803,21 @@ def np_2J1x_x(x): ocl_function=make_ocl("return sas_2J1x_x(q);", "sas_2J1x_x", ["lib/polevl.c", "lib/sas_J1.c"]), ) +add_function( + name="sin_arccos", + mp_function=lambda x: (mp.sin(mp.acos(x))), + np_function=lambda x: (np.sin(np.arccos(x))), + ocl_function=make_ocl("return sin(acos(q));", "sas_sin_arccos"), + limits=(0, 1), +) +add_function( + name="sin_from_cos", + mp_function=lambda x: (mp.sqrt(1 - x*x)), + np_function=lambda x: (np.sqrt(1-x*x)), + ocl_function=make_ocl("return sqrt(1.-q*q);", "sas_sin_from_cos"), + limits=(0, 1), +) + ALL_FUNCTIONS = set(FUNCTIONS.keys()) ALL_FUNCTIONS.discard("loggamma") # use cephes-based gammaln instead ALL_FUNCTIONS.discard("3j1/x:taylor") From d0b431049e8a6e1baaac02cb385efb469f9109fc Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 15 Apr 2026 15:14:07 -0400 Subject: [PATCH 22/29] add notes about gaussian cutoffs --- sasmodels/models/lib/adaptive.c | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/sasmodels/models/lib/adaptive.c b/sasmodels/models/lib/adaptive.c index 170afecb..cc8c7e95 100644 --- a/sasmodels/models/lib/adaptive.c +++ b/sasmodels/models/lib/adaptive.c @@ -11219,6 +11219,14 @@ constant double Gauss5000Z[5000]={ static int gauss_weights(double qr, constant double **w, constant double **z) { + // TODO: add more stages (150, 1500) so the n^2 model slowdown is a little less brutal + // TODO: adjust cutoff for n=500 + // For the pringle model I get npoints = 0.365 qr_max + 43 + // and empirical values 14 => 20, 120 => 76, 1200 => 500, 14500 => 5000 + // The error threshhold is abrupt: if n is too low the result is bad, but + // there is little benefit for having too large an n. + // These results are specific to the pringle inner integral and may not hold in general. + // Check that all models have reasonable cutoff. // *w = Gauss5000Wt; *z = Gauss5000Z; return 5000; // max precision // *w = Gauss76Wt; *z = Gauss76Z; return 76; // default if (qr < 10) { From 86d9125c9d96f500749e6c3d4386077f4cf0b888 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 15 Apr 2026 15:16:18 -0400 Subject: [PATCH 23/29] improve qr_max estimates for the pringle model --- sasmodels/models/pringle.c | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/sasmodels/models/pringle.c b/sasmodels/models/pringle.c index 6607350a..dc9e6780 100644 --- a/sasmodels/models/pringle.c +++ b/sasmodels/models/pringle.c @@ -24,7 +24,7 @@ void _integrate_bessel( const double zm = 0.5*radius; const double zb = 0.5*radius; - const double qr_max = fmax(q_sin_psi*beta*radius*radius, q_cos_psi*radius); + const double qr_max = fmax(q_cos_psi*radius*radius*fmax(alpha, beta), q_sin_psi*radius); constant double *w, *z; int n_outer = gauss_weights(qr_max, &w, &z); @@ -84,9 +84,11 @@ double _integrate_psi( double alpha, double beta) { - const double qr_max = q*0.5*thickness; + const double qhalf_thickness = q*0.5*thickness; + const double qr_max = fmax(qhalf_thickness, q*radius); constant double *w, *z; int n = gauss_weights(qr_max, &w, &z); + //printf("qr_max=%.1f n=%d\n", qr_max, n); // translate gauss point z in [-1,1] to a point in [0, pi/2] const double zm = M_PI_4; @@ -98,7 +100,7 @@ double _integrate_psi( double sin_psi, cos_psi; SINCOS(psi, sin_psi, cos_psi); double bessel_term = _sum_bessel_orders(radius, alpha, beta, q*sin_psi, q*cos_psi); - double sinc_term = square(sas_sinx_x(q * thickness * cos_psi / 2.0)); + double sinc_term = square(sas_sinx_x(qhalf_thickness * cos_psi)); double pringle_kernel = 4.0 * sin_psi * bessel_term * sinc_term; sum += w[i] * pringle_kernel; } From 504642bdf3e89db3dd7d162e081bc25ba31c9418 Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 15 Apr 2026 15:53:33 -0400 Subject: [PATCH 24/29] math.h is included in kernel header; mac opencl complains when it is present --- sasmodels/models/octahedron_truncated.c | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/sasmodels/models/octahedron_truncated.c b/sasmodels/models/octahedron_truncated.c index 679abeff..ed119511 100644 --- a/sasmodels/models/octahedron_truncated.c +++ b/sasmodels/models/octahedron_truncated.c @@ -1,5 +1,5 @@ -#include -#include +//#include +//#include //truncated octahedron volume // NOTE: needs to be called form_volume() for a shape category From 2484e0452b713e24cdbbc81917d3312efef7201f Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 15 Apr 2026 21:36:15 -0400 Subject: [PATCH 25/29] modify truncated octahedron for adaptive integration --- sasmodels/models/octahedron_truncated.c | 225 ++++++++++------------- sasmodels/models/octahedron_truncated.py | 4 +- 2 files changed, 96 insertions(+), 133 deletions(-) diff --git a/sasmodels/models/octahedron_truncated.c b/sasmodels/models/octahedron_truncated.c index ed119511..e8c9722a 100644 --- a/sasmodels/models/octahedron_truncated.c +++ b/sasmodels/models/octahedron_truncated.c @@ -12,95 +12,10 @@ form_volume(double length_a, double b2a_ratio, double c2a_ratio, double t) // b2a_ratio is length_b divided by Length_a // c2a_ratio is Length_c divided by Length_a // t varies from 0.5 (cuboctahedron) to 1 (octahedron) - return (4./3.) * cube(length_a) * b2a_ratio * c2a_ratio *(1.-3*cube(1.-t)); + const double tinv = 1.0 - t; + return (4./3.) * cube(length_a) * b2a_ratio * c2a_ratio *(1.-3*cube(tinv)); } -// remark: Iq() is generally not used because have_Fq is set to True in the Python file -static double -Iq(double q, - double sld, - double solvent_sld, - double length_a, - double b2a_ratio, - double c2a_ratio, - double t) -{ - const double length_b = length_a * b2a_ratio; - const double length_c = length_a * c2a_ratio; - - - //Integration limits to use in Gaussian quadrature - const double v1a = 0.0; - const double v1b = M_PI_2; //theta integration limits - const double v2a = 0.0; - const double v2b = M_PI_2; //phi integration limits - - double outer_sum = 0.0; - for(int i=0; i Lb > La so that the integration will go faster. + const double maybe_min = fmin(length_a, length_b); + const double maybe_max = fmax(length_a, length_b); + const double maybe_mid = fmax(maybe_min, length_c); + const double La = fmin(maybe_min, length_c); + const double Lb = fmin(maybe_max, maybe_mid); + const double Lc = fmax(maybe_max, maybe_mid); + + // Find the circumradius by truncating the line from Lc to Lb. This chops of + // the similar triangle with sides (1-t)Lc, (1-t)Lb, leaving coordinate (tLc, (1-t)Lb). + // The distance to the origin then follows. + const double qr_max_outer = q*sqrt(square(t*Lc) + square(tinv*Lb)); + constant double *z_outer, *w_outer; + int n_outer = gauss_weights(qr_max_outer, &w_outer, &z_outer); + + const double qr_max_inner = q*sqrt(square(t*Lb) + square(tinv*La)); + constant double *z_inner, *w_inner; + int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); + + //printf("La=%g Lb=%g Lc=%g npoints = %d x %d = %d\n", La, Lb, Lc, n_outer, n_inner, n_outer*n_inner); - - //Integration limits to use in Gaussian quadrature const double v1a = 0.0; const double v1b = M_PI_2; //theta integration limits const double v2a = 0.0; @@ -127,15 +62,19 @@ Fq(double q, double outer_sum_F1 = 0.0; double outer_sum_F2 = 0.0; - for(int i=0; i [0, 1] + const double sin_theta = sqrt(1.0 - square(cos_theta)); // = sin(acos(cos_theta)) + const double qc = q * cos_theta; + const double qz = qc * Lc; + const double qz2 = square(qz); double inner_sum_F1 = 0.0; double inner_sum_F2 = 0.0; - for(int j=0; j [0, pi/2] double sin_phi, cos_phi; SINCOS(phi, sin_phi, cos_phi); @@ -143,37 +82,47 @@ Fq(double q, // q is the modulus of the scattering vector in [A-1] // NOTE: capital QX QY QZ are the three components in [A-1] of the scattering vector // NOTE: qx qy qz are rescaled components (no unit) for computing AA, BB and CC terms - const double Qx = q * sin_theta * cos_phi; - const double Qy = q * sin_theta * sin_phi; - const double Qz = q * cos_theta; - const double qx = Qx * length_a; - const double qy = Qy * length_b; - const double qz = Qz * length_c; - const double AA = 1./(2*(qy*qy-qz*qz)*(qy*qy-qx*qx))*((qy-qx)*sin(qy*(1.-t)-qx*t)+(qy+qx)*sin(qy*(1.-t)+qx*t))+ - 1./(2*(qz*qz-qx*qx)*(qz*qz-qy*qy))*((qz-qx)*sin(qz*(1.-t)-qx*t)+(qz+qx)*sin(qz*(1.-t)+qx*t)); + const double qa = q * sin_theta * cos_phi; + const double qb = q * sin_theta * sin_phi; + const double qx = qa * La; + const double qy = qb * Lb; - const double BB = 1./(2*(qz*qz-qx*qx)*(qz*qz-qy*qy))*((qz-qy)*sin(qz*(1.-t)-qy*t)+(qz+qy)*sin(qz*(1.-t)+qy*t))+ - 1./(2*(qx*qx-qy*qy)*(qx*qx-qz*qz))*((qx-qy)*sin(qx*(1.-t)-qy*t)+(qx+qy)*sin(qx*(1.-t)+qy*t)); + // TODO: test for q=0 and return the limiting value. + // From the equations, lim q -> 0 seems to be O(1/q^2), so it diverges. And indeed, + // for q < 1e-8 the function begins to rise. + // TODO: calculation is unstable for small q. + // PAK: reordered the equations and moved factor of 1/2 to normalization. + const double qx2 = square(qx); + const double qy2 = square(qy); + const double AA = + ((qy-qx)*sin(qy*tinv-qx*t) + (qy+qx)*sin(qy*tinv+qx*t)) / ((qy2-qz2)*(qy2-qx2)) + + ((qz-qx)*sin(qz*tinv-qx*t) + (qz+qx)*sin(qz*tinv+qx*t)) / ((qz2-qx2)*(qz2-qy2)); - const double CC = 1./(2*(qx*qx-qy*qy)*(qx*qx-qz*qz))*((qx-qz)*sin(qx*(1.-t)-qz*t)+(qx+qz)*sin(qx*(1.-t)+qz*t))+ - 1./(2*(qy*qy-qz*qz)*(qy*qy-qx*qx))*((qy-qz)*sin(qy*(1.-t)-qz*t)+(qy+qz)*sin(qy*(1.-t)+qz*t)); + const double BB = + ((qz-qy)*sin(qz*tinv-qy*t) + (qz+qy)*sin(qz*tinv+qy*t)) / ((qz2-qx2)*(qz2-qy2)) + + ((qx-qy)*sin(qx*tinv-qy*t) + (qx+qy)*sin(qx*tinv+qy*t)) / ((qx2-qy2)*(qx2-qz2)); - // normalisation to 1. of AP at q = 0. Division by a Factor 4/3. - const double AP = 6./(1.-3*(1.-t)*(1.-t)*(1.-t))*(AA+BB+CC); + const double CC = + ((qx-qz)*sin(qx*tinv-qz*t) + (qx+qz)*sin(qx*tinv+qz*t)) / ((qx2-qy2)*(qx2-qz2)) + + ((qy-qz)*sin(qy*tinv-qz*t) + (qy+qz)*sin(qy*tinv+qz*t)) / ((qy2-qz2)*(qy2-qx2)); + // normalisation to 1. of AP at q = 0. Division by a Factor 4/3. + const double AP = 3./(1. - 3.*cube(tinv)) * (AA+BB+CC); - inner_sum_F1 += GAUSS_W[j] * AP; - inner_sum_F2 += GAUSS_W[j] * AP * AP; + + inner_sum_F1 += w_inner[j] * AP; + inner_sum_F2 += w_inner[j] * AP * AP; } - inner_sum_F1 = 0.5 * (v2b-v2a) * inner_sum_F1; - inner_sum_F2 = 0.5 * (v2b-v2a) * inner_sum_F2; - outer_sum_F1 += GAUSS_W[i] * inner_sum_F1 * sin_theta; - outer_sum_F2 += GAUSS_W[i] * inner_sum_F2 * sin_theta; + // Note: moving the pi/2 scaling outside the sum. No sin(theta) term because of u=cos(theta) + // TODO: With the u=cos(theta) substitution should the F1 integral be negative? + // TODO: check for this in all models. + outer_sum_F1 += w_outer[i] * inner_sum_F1; + outer_sum_F2 += w_outer[i] * inner_sum_F2; } - - outer_sum_F1 *= 0.5*(v1b-v1a); - outer_sum_F2 *= 0.5*(v1b-v1a); + // sum(w) = 2, so scaling + outer_sum_F1 *= 0.5*M_PI_4; + outer_sum_F2 *= 0.5*M_PI_4; // The factor 2 appears because the theta integral has been defined between // 0 and pi/2, instead of 0 to pi. @@ -182,14 +131,16 @@ Fq(double q, // Multiply by contrast and volume // contrast - const double s = (sld-solvent_sld); + const double s = (sld-solvent_sld) * form_volume(length_a, b2a_ratio,c2a_ratio, t); // volume // s *= form_volume(length_a, b2a_ratio,c2a_ratio, t); - + // Convert from [1e-12 A-1] to [cm-1] - *F1 = 1e-2 * s * form_volume(length_a, b2a_ratio,c2a_ratio, t) * outer_sum_F1; - *F2 = 1e-4 * square(s * form_volume(length_a, b2a_ratio,c2a_ratio, t)) * outer_sum_F2; + const double + *F1 = 1e-2 * s * outer_sum_F1; + *F2 = 1e-4 * square(s) * outer_sum_F2; + // TODO: inf and NaN shouldn't occur, but if they do they shouldn't be replaced by zero. if (isnan(*F1) || isinf(*F1)) { *F1 = 0.0; } @@ -210,25 +161,35 @@ Iqabc(double qa, double qb, double qc, { const double length_b = length_a * b2a_ratio; const double length_c = length_a * c2a_ratio; - + const double tinv = 1.0 - t; //HERE: Octahedron formula - // NOTE: qa qb qc are the three components in [A-1] of the scattering vector + // NOTE: qa qb qc are the three components in 1/Ang of the scattering vector // NOTE: qx qy qz are rescaled components (no unit) for computing AA, BB and CC terms const double qx = qa * length_a; const double qy = qb * length_b; const double qz = qc * length_c; - const double AA = 1./(2*(qy*qy-qz*qz)*(qy*qy-qx*qx))*((qy-qx)*sin(qy*(1.-t)-qx*t)+(qy+qx)*sin(qy*(1.-t)+qx*t))+ - 1./(2*(qz*qz-qx*qx)*(qz*qz-qy*qy))*((qz-qx)*sin(qz*(1.-t)-qx*t)+(qz+qx)*sin(qz*(1.-t)+qx*t)); - const double BB = 1./(2*(qz*qz-qx*qx)*(qz*qz-qy*qy))*((qz-qy)*sin(qz*(1.-t)-qy*t)+(qz+qy)*sin(qz*(1.-t)+qy*t))+ - 1./(2*(qx*qx-qy*qy)*(qx*qx-qz*qz))*((qx-qy)*sin(qx*(1.-t)-qy*t)+(qx+qy)*sin(qx*(1.-t)+qy*t)); + // TODO: calculation is unstable for small q. + // PAK: reordered the equations and moved factor of 1/2 to normalization. + const double qx2 = square(qx); + const double qy2 = square(qy); + const double qz2 = square(qz); + const double AA = + ((qy-qx)*sin(qy*tinv-qx*t) + (qy+qx)*sin(qy*tinv+qx*t)) / ((qy2-qz2)*(qy2-qx2)) + + ((qz-qx)*sin(qz*tinv-qx*t) + (qz+qx)*sin(qz*tinv+qx*t)) / ((qz2-qx2)*(qz2-qy2)); + + const double BB = + ((qz-qy)*sin(qz*tinv-qy*t) + (qz+qy)*sin(qz*tinv+qy*t)) / ((qz2-qx2)*(qz2-qy2)) + + ((qx-qy)*sin(qx*tinv-qy*t) + (qx+qy)*sin(qx*tinv+qy*t)) / ((qx2-qy2)*(qx2-qz2)); + + const double CC = + ((qx-qz)*sin(qx*tinv-qz*t) + (qx+qz)*sin(qx*tinv+qz*t)) / ((qx2-qy2)*(qx2-qz2)) + + ((qy-qz)*sin(qy*tinv-qz*t) + (qy+qz)*sin(qy*tinv+qz*t)) / ((qy2-qz2)*(qy2-qx2)); - const double CC = 1./(2*(qx*qx-qy*qy)*(qx*qx-qz*qz))*((qx-qz)*sin(qx*(1.-t)-qz*t)+(qx+qz)*sin(qx*(1.-t)+qz*t))+ - 1./(2*(qy*qy-qz*qz)*(qy*qy-qx*qx))*((qy-qz)*sin(qy*(1.-t)-qz*t)+(qy+qz)*sin(qy*(1.-t)+qz*t)); + // normalisation to 1. of AP at q = 0. Division by a Factor 4/3. + const double AP = 3./(1. - 3.*cube(tinv)) * (AA+BB+CC); - // normalisation to 1. of AP at q = 0. Division by a Factor 4/3. - const double AP = 6./(1.-3*(1.-t)*(1.-t)*(1.-t))*(AA+BB+CC); // Multiply by contrast and volume // contrast diff --git a/sasmodels/models/octahedron_truncated.py b/sasmodels/models/octahedron_truncated.py index d2f3c454..ad63b88d 100644 --- a/sasmodels/models/octahedron_truncated.py +++ b/sasmodels/models/octahedron_truncated.py @@ -253,7 +253,9 @@ "rotation about c axis"], ] -source = ["lib/gauss20.c", "octahedron_truncated.c"] +valid = "t >= 0.5 && t <= 1.0" +single = False +source = ["lib/adaptive.c", "octahedron_truncated.c"] # change to "lib/gauss76.c" or "lib/gauss150.c" to increase the number of integration points # for the orientational average. Note that it will increase calculation times. From 2d6af81a9efe6ea94a6740ee6529d2bfac4d05bb Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 15 Apr 2026 21:48:26 -0400 Subject: [PATCH 26/29] tweak comments --- sasmodels/models/octahedron_truncated.c | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/sasmodels/models/octahedron_truncated.c b/sasmodels/models/octahedron_truncated.c index e8c9722a..76c92a7e 100644 --- a/sasmodels/models/octahedron_truncated.c +++ b/sasmodels/models/octahedron_truncated.c @@ -92,6 +92,7 @@ Fq(double q, // for q < 1e-8 the function begins to rise. // TODO: calculation is unstable for small q. // PAK: reordered the equations and moved factor of 1/2 to normalization. + // PAK: verified that t=1 matches Wei-Ren Chen et al. for a regular octahedron. const double qx2 = square(qx); const double qy2 = square(qy); const double AA = @@ -106,10 +107,9 @@ Fq(double q, ((qx-qz)*sin(qx*tinv-qz*t) + (qx+qz)*sin(qx*tinv+qz*t)) / ((qx2-qy2)*(qx2-qz2)) + ((qy-qz)*sin(qy*tinv-qz*t) + (qy+qz)*sin(qy*tinv+qz*t)) / ((qy2-qz2)*(qy2-qx2)); - // normalisation to 1. of AP at q = 0. Division by a Factor 4/3. + // normalisation to 1. of AP at q = 0. Division by a Factor 4/3. const double AP = 3./(1. - 3.*cube(tinv)) * (AA+BB+CC); - inner_sum_F1 += w_inner[j] * AP; inner_sum_F2 += w_inner[j] * AP * AP; From 963fbc8d76f2a7c15f6f95d6991922f450fc49bb Mon Sep 17 00:00:00 2001 From: Paul Kienzle Date: Wed, 15 Apr 2026 22:03:36 -0400 Subject: [PATCH 27/29] oops... test before pushing --- sasmodels/models/octahedron_truncated.c | 4 ---- 1 file changed, 4 deletions(-) diff --git a/sasmodels/models/octahedron_truncated.c b/sasmodels/models/octahedron_truncated.c index 76c92a7e..098ce97c 100644 --- a/sasmodels/models/octahedron_truncated.c +++ b/sasmodels/models/octahedron_truncated.c @@ -130,13 +130,9 @@ Fq(double q, outer_sum_F2 /= M_PI_2; // Multiply by contrast and volume - // contrast const double s = (sld-solvent_sld) * form_volume(length_a, b2a_ratio,c2a_ratio, t); - // volume - // s *= form_volume(length_a, b2a_ratio,c2a_ratio, t); // Convert from [1e-12 A-1] to [cm-1] - const double *F1 = 1e-2 * s * outer_sum_F1; *F2 = 1e-4 * 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zjt`p-?{sL%+kG`FZ%KFqp8Vqp-c=%SNF;x$fl%K;`F@U0m_MD12_h5tG61#jIq;JH zR;r-OP6=<{m(!j)p;4kg+89LZ=m;yq$ZO_RZLCc~Fovs9M&!K(=|#}@3;^X7n$s(& zYkjWKfqaj8X&=VH%FHcU)}0Y4qBKb~*IxhSku-?j>w)R&T=Pv)TxmUw=}g3EPq!uT znz^k0^$4bjzKF8aFY;U`<#M%F4mFRhowkEr^Lw*7V$t$9;7Y_pm7S4+&XGz|1jkfa z@*cz|t+inBMkHUIhk(DBW-A#v`o>x@WC>_2vhC%6G#n|sCq!}O6cKrh@9?g!HZk-^ zUzopxPS{p|%2m>J#I&EC9L99f29o~)zN4{u zFx-jbvYSOxRk^8rlL~mUGw!6{m=_}g^lqKhCNzcHZa-fy7{u>BhAK|3jJBOgGR1QA zcVuV`msW=lD@6y*od=*M7C;$*Mc^h{GT3Wxged>k?mo5p75t!WS=q|qFGu)|ik1yi ze?kj1${If62bI{94-##JwxP{)_xL`ar945RG)xWeN`6e}JOK%ugBjcBp~3Diy#=}# z>DAHSz!@R|FCX&{I#Y~Q*<7*tR4#1ad}zTGEA%77Srm4YDi6^0|FI82&T@2yVe(1i zP&pwGl$|lJ_4<*5aakT9h#46~b@p_cN5Re*N!h^AQ1_lNODYm7O?-!z?8%IY;Bx;y zV7yp5W**UMC|u=Q6V(hr=0Ql9-<=O#C_A~rcXOay*Q8ac_^Pgbhoi#Bk;4$5>q#f) zIQ&lgoie!w6{AKKgJpk2@@g3Qlju@9i03oW)?i%aYmOy#f06EiJ!{S_MgO`(6^a>! z+s)1`-by+PfB4H6+ec!GP6b{K+TUI`zk2mH^|imDWFfkG@a2D}^+@BR>t?Exz_^5A zOV_SHUUz%Gt=5obqML>f_+^TXDU!{`KpmDhU>V9plNQ&J^f_i=Uf1TgWG=iL3 zR5(DWh-v?`_FLY4EZ3&~T9D#&%+3nCakk(Kd`bwS`hTriRp()pE}bhC;GnE4@D}Qp z!C5!ACAzh$I6j7SN_=G96U)_=pS&5o*CEPQpd9`jCln0>)QHRcW8XS%A8hFX3ax{G z>VY2c|IQKIYITCcOZn}GuxsvVjUJaMT9o$rm8}yKTYhnC>;-9U(wfT)(`Ic_@SgLo zk3s+Un9H)IPB2QNf1qY|Uh?6m@j8)WW6P?e?Q{WXq6wkx2|O5tmC#Eh$8u9emd)@Yl> YmV&ro%Fw Date: Fri, 24 Apr 2026 13:14:56 +0200 Subject: [PATCH 29/29] Update octahedron_truncated.c Modified version with the convention t=0 for no truncature. t and tinv are exchanged everywhere in the code. Please double-check that I didn't messed up somewhere. --- sasmodels/models/octahedron_truncated.c | 38 +++++++++++++------------ 1 file changed, 20 insertions(+), 18 deletions(-) diff --git a/sasmodels/models/octahedron_truncated.c b/sasmodels/models/octahedron_truncated.c index 098ce97c..093ef433 100644 --- a/sasmodels/models/octahedron_truncated.c +++ b/sasmodels/models/octahedron_truncated.c @@ -11,9 +11,11 @@ form_volume(double length_a, double b2a_ratio, double c2a_ratio, double t) // length_c is the half height along the c axis of the octahedron without truncature // b2a_ratio is length_b divided by Length_a // c2a_ratio is Length_c divided by Length_a -// t varies from 0.5 (cuboctahedron) to 1 (octahedron) +// t varies from 0 (octahedron) to 0.5 (cuboctahedron) +// updated convention with t=0 for on truncation +// t and tinv are exchanged starting from the previous version of the code const double tinv = 1.0 - t; - return (4./3.) * cube(length_a) * b2a_ratio * c2a_ratio *(1.-3*cube(tinv)); + return (4./3.) * cube(length_a) * b2a_ratio * c2a_ratio *(1.-3*cube(t)); } @@ -42,13 +44,13 @@ Fq(double q, const double Lc = fmax(maybe_max, maybe_mid); // Find the circumradius by truncating the line from Lc to Lb. This chops of - // the similar triangle with sides (1-t)Lc, (1-t)Lb, leaving coordinate (tLc, (1-t)Lb). + // the similar triangle with sides (t)Lc, (t)Lb, leaving coordinate ((1-t)Lc, tLb). // The distance to the origin then follows. - const double qr_max_outer = q*sqrt(square(t*Lc) + square(tinv*Lb)); + const double qr_max_outer = q*sqrt(square(tinv*Lc) + square(t*Lb)); constant double *z_outer, *w_outer; int n_outer = gauss_weights(qr_max_outer, &w_outer, &z_outer); - const double qr_max_inner = q*sqrt(square(t*Lb) + square(tinv*La)); + const double qr_max_inner = q*sqrt(square(tinv*Lb) + square(t*La)); constant double *z_inner, *w_inner; int n_inner = gauss_weights(qr_max_inner, &w_inner, &z_inner); @@ -96,16 +98,16 @@ Fq(double q, const double qx2 = square(qx); const double qy2 = square(qy); const double AA = - ((qy-qx)*sin(qy*tinv-qx*t) + (qy+qx)*sin(qy*tinv+qx*t)) / ((qy2-qz2)*(qy2-qx2)) + - ((qz-qx)*sin(qz*tinv-qx*t) + (qz+qx)*sin(qz*tinv+qx*t)) / ((qz2-qx2)*(qz2-qy2)); + ((qy-qx)*sin(qy*t-qx*tinv) + (qy+qx)*sin(qy*t+qx*tinv)) / ((qy2-qz2)*(qy2-qx2)) + + ((qz-qx)*sin(qz*t-qx*tinv) + (qz+qx)*sin(qz*t+qx*tinv)) / ((qz2-qx2)*(qz2-qy2)); const double BB = - ((qz-qy)*sin(qz*tinv-qy*t) + (qz+qy)*sin(qz*tinv+qy*t)) / ((qz2-qx2)*(qz2-qy2)) + - ((qx-qy)*sin(qx*tinv-qy*t) + (qx+qy)*sin(qx*tinv+qy*t)) / ((qx2-qy2)*(qx2-qz2)); + ((qz-qy)*sin(qz*t-qy*tinv) + (qz+qy)*sin(qz*t+qy*tinv)) / ((qz2-qx2)*(qz2-qy2)) + + ((qx-qy)*sin(qx*t-qy*tinv) + (qx+qy)*sin(qx*t+qy*tinv)) / ((qx2-qy2)*(qx2-qz2)); const double CC = - ((qx-qz)*sin(qx*tinv-qz*t) + (qx+qz)*sin(qx*tinv+qz*t)) / ((qx2-qy2)*(qx2-qz2)) + - ((qy-qz)*sin(qy*tinv-qz*t) + (qy+qz)*sin(qy*tinv+qz*t)) / ((qy2-qz2)*(qy2-qx2)); + ((qx-qz)*sin(qx*t-qz*tinv) + (qx+qz)*sin(qx*t+qz*tinv)) / ((qx2-qy2)*(qx2-qz2)) + + ((qy-qz)*sin(qy*t-qz*tinv) + (qy+qz)*sin(qy*t+qz*tinv)) / ((qy2-qz2)*(qy2-qx2)); // normalisation to 1. of AP at q = 0. Division by a Factor 4/3. const double AP = 3./(1. - 3.*cube(tinv)) * (AA+BB+CC); @@ -172,19 +174,19 @@ Iqabc(double qa, double qb, double qc, const double qy2 = square(qy); const double qz2 = square(qz); const double AA = - ((qy-qx)*sin(qy*tinv-qx*t) + (qy+qx)*sin(qy*tinv+qx*t)) / ((qy2-qz2)*(qy2-qx2)) + - ((qz-qx)*sin(qz*tinv-qx*t) + (qz+qx)*sin(qz*tinv+qx*t)) / ((qz2-qx2)*(qz2-qy2)); + ((qy-qx)*sin(qy*t-qx*tinv) + (qy+qx)*sin(qy*t+qx*tinv)) / ((qy2-qz2)*(qy2-qx2)) + + ((qz-qx)*sin(qz*t-qx*tinv) + (qz+qx)*sin(qz*t+qx*tinv)) / ((qz2-qx2)*(qz2-qy2)); const double BB = - ((qz-qy)*sin(qz*tinv-qy*t) + (qz+qy)*sin(qz*tinv+qy*t)) / ((qz2-qx2)*(qz2-qy2)) + - ((qx-qy)*sin(qx*tinv-qy*t) + (qx+qy)*sin(qx*tinv+qy*t)) / ((qx2-qy2)*(qx2-qz2)); + ((qz-qy)*sin(qz*t-qy*tinv) + (qz+qy)*sin(qz*t+qy*tinv)) / ((qz2-qx2)*(qz2-qy2)) + + ((qx-qy)*sin(qx*t-qy*tinv) + (qx+qy)*sin(qx*t+qy*tinv)) / ((qx2-qy2)*(qx2-qz2)); const double CC = - ((qx-qz)*sin(qx*tinv-qz*t) + (qx+qz)*sin(qx*tinv+qz*t)) / ((qx2-qy2)*(qx2-qz2)) + - ((qy-qz)*sin(qy*tinv-qz*t) + (qy+qz)*sin(qy*tinv+qz*t)) / ((qy2-qz2)*(qy2-qx2)); + ((qx-qz)*sin(qx*t-qz*tinv) + (qx+qz)*sin(qx*t+qz*tinv)) / ((qx2-qy2)*(qx2-qz2)) + + ((qy-qz)*sin(qy*t-qz*tinv) + (qy+qz)*sin(qy*t+qz*tinv)) / ((qy2-qz2)*(qy2-qx2)); // normalisation to 1. of AP at q = 0. Division by a Factor 4/3. - const double AP = 3./(1. - 3.*cube(tinv)) * (AA+BB+CC); + const double AP = 3./(1. - 3.*cube(t)) * (AA+BB+CC); // Multiply by contrast and volume