DirectCalculationsHelper.cpp File Reference

#include "DirectCalculationsHelper.h"
#include "../MMParametrizationSettings.h"
#include "../ParametrizationData.h"
#include <Core/ModuleManager.h>
#include <Swoose/Utilities/BasicJobSubmissionHelper.h>
#include <Swoose/Utilities/TopologyUtils.h>
#include <Utils/Bonds/BondDetector.h>
#include <Utils/ExternalQC/Gaussian/GaussianCalculator.h>
#include <Utils/ExternalQC/Gaussian/GaussianCalculatorSettings.h>
#include <Utils/ExternalQC/Orca/OrcaCalculator.h>
#include <Utils/GeometryOptimization/GeometryOptimizer.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/IO/Yaml.h>
#include <Utils/Properties/AtomicCharges/ChargeModel5.h>
#include <yaml-cpp/yaml.h>
#include <boost/filesystem.hpp>

Include dependency graph for DirectCalculationsHelper.cpp:

Functions
void	Scine::MMParametrization::DirectCalculationsHelper::performReferenceCalculations (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, std::string baseWorkingDir, Core::Log &log)
	Optimizes the molecular structure, calculates the reference Hessian and Mayer bond orders directly through the SCINE interface. If the use_gaussian keyword is set to false, it also calculates the atomic partial charges. It is used during the "direct" mode in CalculationManager.
void	Scine::MMParametrization::DirectCalculationsHelper::calculateAtomicChargesWithGaussian (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, std::string baseWorkingDir, Core::Log &log)
	Calculate the atomic charges directly through the SCINE ExternalQC/Gaussian interface if setting use_gaussian is set to true. It is used during the "direct" mode in CalculationManager.

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.