ReferenceCalculationsIO.cpp File Reference

#include "ReferenceCalculationsIO.h"
#include "../ParametrizationData.h"
#include <Core/Log.h>
#include <Swoose/MMParametrization/MMParametrizationSettings.h>
#include <Swoose/Utilities/ConnectivityFileHandler.h>
#include <Swoose/Utilities/TopologyUtils.h>
#include <Utils/Bonds/BondOrderCollection.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/ExternalQC/Gaussian/GaussianOutputParser.h>
#include <Utils/ExternalQC/Orca/OrcaHessianOutputParser.h>
#include <Utils/ExternalQC/Orca/OrcaMainOutputParser.h>
#include <Utils/ExternalQC/Turbomole/TurbomoleMainOutputParser.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/FormattedIOUtils.h>
#include <Utils/IO/NativeFilenames.h>
#include <Utils/Properties/AtomicCharges/ChargeModel5.h>
#include <fstream>

Include dependency graph for ReferenceCalculationsIO.cpp:

Functions
void	Scine::MMParametrization::ReferenceCalculationsIO::writeXyzFiles (ParametrizationData &data, std::string referenceDataDir)
	This function writes the structures/fragments to disk. It also writes the information about the charge and spin multiplicity of each structure as well as (if necessary) information about constrained atoms for the fragment optimization. It is used during the "write" mode in CalculationManager.
void	Scine::MMParametrization::ReferenceCalculationsIO::readReferenceDataFromFiles (ParametrizationData &data, std::string referenceDataDir, std::shared_ptr< Utils::Settings > settings, Core::Log &log)
	This function reads the reference data from disk. It is used during the "read" mode in CalculationManager.
Utils::ExternalQC::TurbomoleMainOutputParser	Scine::MMParametrization::ReferenceCalculationsIO::getPreparedTurbomoleParser (const std::string &referenceDataDir, int fragmentIndex)
	Constructs Turbomole parser and returns it. This parser will already contain the correct output files directory.

Detailed Description

Copyright

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