feat: Refactor exception handling to use a new templated base excepti…

apps/PQ.cpp

@@ -26,10 +26,10 @@
 #include <string>      // for string, char_traits
 #include <vector>      // for vector
 
+#include "baseException.hpp"
 #include "capabilities.hpp"      // for writeCapabilities
 #include "commandLineArgs.hpp"   // for CommandLineArgs
 #include "driver.hpp"
-#include "exceptions.hpp"   // for CustomException
 #include "systemInfo.hpp"   // for _VERSION_
 #include "validation.hpp"   // for validation
 
@@ -80,7 +80,7 @@ int main(int argc, char *argv[])
     {
         commandLineArgs.parse();
     }
-    catch (const customException::CustomException &e)
+    catch (const exc::PQException &e)
     {
         std::cerr << "Error: " << e.getMessage() << '\n' << std::flush;
         return EXIT_FAILURE;
@@ -145,7 +145,7 @@ int main(int argc, char *argv[])
     {
         driver::Driver().run(commandLineArgs.getInputFileName());
     }
-    catch (const customException::CustomException &e)
+    catch (const exc::PQException &e)
     {
         std::cerr << "Error: " << e.getMessage() << '\n' << std::flush;
         exitCode = EXIT_FAILURE;

apps/validation.cpp

@@ -95,7 +95,7 @@ namespace
     {
         if (!std::filesystem::is_regular_file(fileName))
         {
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 std::format(
                     "{} \"{}\" does not exist or is not a regular file",
                     description,
@@ -112,7 +112,7 @@ namespace
     {
         if (!std::filesystem::is_directory(directoryName))
         {
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 std::format(
                     "{} \"{}\" does not exist or is not a directory",
                     description,
@@ -177,15 +177,15 @@ namespace
 
         if (script.empty() && fullPathScript.empty())
         {
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 "No qm_script provided. Please provide a qm_script in the "
                 "input file."
             );
         }
 
         if (!script.empty() && !fullPathScript.empty())
         {
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 "\"qm_script\" and \"qm_script_full_path\" are mutually "
                 "exclusive"
             );
@@ -194,7 +194,7 @@ namespace
         if (!script.empty() &&
             !cli::isExternalQMScript(QMSettings::getQMMethod(), script))
         {
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 std::format(
                     "Bundled QM script \"{}\" is not available for {}",
                     script,
@@ -225,7 +225,7 @@ namespace
 
         if (isStaticBuild && fullPathScript.empty())
         {
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 "This PQ build requires \"qm_script_full_path\" for "
                 "external QM programs"
             );
@@ -263,20 +263,20 @@ namespace
         if (engine.isConstraintsActivated() || ForceFieldSettings::isActive())
         {
             if (!FileSettings::isTopologyFileNameSet())
-                throw customException::InputFileException(
+                throw exc::InputFileException(
                     "Topology file needed for requested simulation setup"
                 );
         }
 
         if (ForceFieldSettings::isActive() &&
             !FileSettings::isParameterFileNameSet())
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 "Parameter file needed for requested simulation setup"
             );
 
         if (engine.getConstraints()->isMShakeActive() &&
             FileSettings::getMShakeFileName().empty())
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 "M-SHAKE file needed for requested simulation setup"
             );
 
@@ -387,7 +387,7 @@ namespace
             method == settings::QMMethod::FENNOL ||
             method == settings::QMMethod::MACE)
         {
-            throw customException::InputFileException(
+            throw exc::InputFileException(
                 std::format(
                     "QM method {} requires ASE support, but this PQ build "
                     "does not include it",
@@ -507,7 +507,7 @@ cli::ValidationResult cli::validateInputFile(
         appendWarnings(reader, result);
         return result;
     }
-    catch (const customException::CustomException &exception)
+    catch (const exc::PQException &exception)
     {
         return invalidResult(
             inputFile,

changes/developer/enhancement.exceptions.md

@@ -0,0 +1 @@
+- add new exception handling approach via tempalted NTTP for color and type, which makes handling of new exception types much easier

changes/user/bugfix.throw-when-qm-runner-fails.md

@@ -1 +1 @@
-- Throw a customException::QMRunnerException when an external QM runner does not finish successfully
+- Throw a exc::QMRunnerException when an external QM runner does not finish successfully

include/exceptions/baseException.hpp

@@ -0,0 +1,104 @@
+/*****************************************************************************
+<GPL_HEADER>
+
+    PQ
+    Copyright (C) 2023-now  Jakob Gamper
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+<GPL_HEADER>
+******************************************************************************/
+
+#ifndef _BASE_EXCEPTION_HPP_
+#define _BASE_EXCEPTION_HPP_
+
+#include "color.hpp"
+#include "exceptionTypes.hpp"
+
+namespace exc
+{
+    /**
+     * @class PQException
+     *
+     * @brief Base class for all custom exceptions in the application
+     *
+     * This class serves as a base for all custom exceptions in the application.
+     * It inherits from std::exception and provides a common interface for
+     * exception handling.
+     */
+    class PQException : public std::exception
+    {
+       private:
+        std::string           _message;
+        std::optional<size_t> _lineNumber;
+
+       public:
+        explicit PQException(const std::string_view message);
+        explicit PQException(
+            const std::string_view message,
+            std::optional<size_t>  lineNumber
+        );
+
+        void setLineNumber(const size_t lineNumber) noexcept;
+
+        [[nodiscard]]
+        const std::string &getMessage() const noexcept;
+
+        [[nodiscard]]
+        std::optional<size_t> getLineNumber() const noexcept;
+    };
+
+    /**
+     * @class BaseException
+     *
+     * @brief Base class for custom exceptions
+     *
+     * This class serves as a base for all custom exceptions in the application.
+     * It provides common functionality such as message handling, line number
+     * tracking, and colorful output for exception messages.
+     *
+     * @tparam Color The color code for the exception message output
+     * @tparam Type  The type of exception being thrown
+     */
+    template <
+        Color::Code   colorCode     = Color::FG_RED,
+        ExceptionType exceptionType = ExceptionType::Undefined>
+    class BaseException : public PQException
+    {
+       private:
+        static constexpr Color::Code   _color = colorCode;
+        static constexpr ExceptionType _type  = exceptionType;
+
+       public:
+        explicit BaseException(
+            const std::string_view message,
+            std::optional<size_t>  lineNumber
+        );
+        explicit BaseException(const std::string_view message);
+
+        [[nodiscard]]
+        const char *what() const noexcept override;
+
+        static void colorfulOutput(
+            const Color::Code      color,
+            const std::string_view message
+        );
+    };
+}   // namespace exc
+
+#ifndef _BASE_EXCEPTION_TPP_
+#include "baseException.tpp"
+#endif   // _BASE_EXCEPTION_TPP_
+
+#endif   // _BASE_EXCEPTION_HPP_

include/exceptions/baseException.tpp

@@ -0,0 +1,97 @@
+/*****************************************************************************
+<GPL_HEADER>
+
+    PQ
+    Copyright (C) 2023-now  Jakob Gamper
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+<GPL_HEADER>
+******************************************************************************/
+
+#ifndef _BASE_EXCEPTION_TPP_
+#define _BASE_EXCEPTION_TPP_
+
+#include <iostream>
+
+#include "baseException.hpp"
+
+namespace exc
+{
+    /**
+     * @brief Construct a new Custom Exception:: Custom Exception object
+     *
+     * @param message
+     */
+    template <Color::Code colorCode, ExceptionType exceptionType>
+    BaseException<colorCode, exceptionType>::BaseException(
+        const std::string_view message,
+        std::optional<size_t>  lineNumber
+    )
+        : PQException(message, lineNumber)
+    {
+    }
+
+    /**
+     * @brief Construct a new Custom Exception:: Custom Exception object
+     *
+     * @param message
+     */
+    template <Color::Code colorCode, ExceptionType exceptionType>
+    BaseException<colorCode, exceptionType>::BaseException(
+        const std::string_view message
+    )
+        : PQException(message, std::nullopt)
+    {
+    }
+
+    /**
+     * @brief Prints the exceptionMsg type in color.
+     *
+     * @param color
+     * @param exceptionMsg
+     */
+    template <Color::Code colorCode, ExceptionType exceptionType>
+    void BaseException<colorCode, exceptionType>::colorfulOutput(
+        const Color::Code      color,
+        const std::string_view exceptionMsg
+    )
+    {
+        const Color::Modifier modifier(color);
+        const Color::Modifier def(Color::FG_DEFAULT);
+
+        std::cout << modifier << exceptionMsg << def << '\n' << std::flush;
+    }
+
+    /**
+     * @brief Construct a new Custom Exception:: Custom Exception object
+     *
+     * @return const char*
+     */
+    template <Color::Code colorCode, ExceptionType exceptionType>
+    const char *BaseException<colorCode, exceptionType>::what() const noexcept
+    {
+        if (exceptionType != ExceptionType::Undefined)
+        {
+            colorfulOutput(
+                colorCode,
+                ExceptionTypeMeta::toString(exceptionType)
+            );
+        }
+
+        return PQException::getMessage().c_str();
+    }
+}   // namespace exc
+
+#endif   // _BASE_EXCEPTION_TPP_

include/exceptions/exceptionTypes.hpp

@@ -0,0 +1,59 @@
+/*****************************************************************************
+<GPL_HEADER>
+
+    PQ
+    Copyright (C) 2023-now  Jakob Gamper
+
+    This program is free software: you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation, either version 3 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+<GPL_HEADER>
+******************************************************************************/
+
+#ifndef _EXCEPTION_TYPES_HPP_
+#define _EXCEPTION_TYPES_HPP_
+
+#include <cstdint>
+#include <mstd/enum.hpp>
+
+#define EXCEPTION_TYPES(X)         \
+    X(Undefined)                   \
+    X(InputFileError)              \
+    X(RstFileError)                \
+    X(UserInputError)              \
+    X(MoldescriptorError)          \
+    X(UserInputWarning)            \
+    X(GuffDatError)                \
+    X(TopologyError)               \
+    X(ParameterFileError)          \
+    X(ManostatError)               \
+    X(IntraNonBondedError)         \
+    X(ShakeError)                  \
+    X(CellListError)               \
+    X(RingPolymerRestartFileError) \
+    X(QmRunnerError)               \
+    X(MpiError)                    \
+    X(QmRuntimeExceeded)           \
+    X(MShakeFileError)             \
+    X(MShakeError)                 \
+    X(LinearAlgebraError)          \
+    X(OptimizationError)           \
+    X(OptimizationWarning)         \
+    X(CompileTimeError)            \
+    X(HybridConfiguratorError)     \
+    X(HybridMDEngineError)         \
+    X(TimerError)
+
+MSTD_ENUM(ExceptionType, std::uint8_t, EXCEPTION_TYPES)
+
+#endif   // _EXCEPTION_TYPES_HPP_