Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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#include "ReferenceCalculationsIO.h"
#include "../ParametrizationData.h"
#include <Core/Log.h>
#include <Swoose/MMParametrization/MMParametrizationSettings.h>
#include <Swoose/MMParametrization/ParametrizationUtils/TitrationHelper.h>
#include <Swoose/StructurePreparation/ProteinStructures.h>
#include <Swoose/StructurePreparation/Protonation/TitrationData.h>
#include <Swoose/Utilities/ConnectivityFileHandler.h>
#include <Swoose/Utilities/FragmentationHelper.h>
#include <Swoose/Utilities/TopologyUtils.h>
#include <Utils/Bonds/BondOrderCollection.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 <boost/filesystem.hpp>
#include <fstream>
Functions | |
void | Scine::MMParametrization::ReferenceCalculationsIO::writeXyzFiles (ParametrizationData &data, std::string referenceDataDir, std::shared_ptr< Utils::Settings > settings) |
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::writeAdditionalDataForTitration (ParametrizationData &data, int fragmentIndex, int criticalAtomIndex, std::string referenceDataDir, std::shared_ptr< Utils::Settings > settings) |
This function writes the structures/fragments for all titrable sites to disk. The additional structures correspond to the respective sites in their non-reference (i. e. charged) protonation state. | |
void | Scine::MMParametrization::ReferenceCalculationsIO::saveAdditionalStructuresForTitration (ParametrizationData &data, TitrationResults &results, int fragmentIndex, std::string referenceDataDir) |
This function reades the reference data for structures/fragments for all titrable sites from disk. | |
void | Scine::MMParametrization::ReferenceCalculationsIO::parseElectronicEnergiesForTitration (ParametrizationData &data, TitrationResults &results, int fragmentIndex, std::string referenceDataDir, bool parseTurbomoleOutput, std::shared_ptr< Utils::Settings > settings) |
This function reades the reference data for structures/fragments for all titrable sites from disk. | |
void | Scine::MMParametrization::ReferenceCalculationsIO::readReferenceDataFromFiles (ParametrizationData &data, TitrationResults &titrationResults, 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. | |
void | Scine::MMParametrization::ReferenceCalculationsIO::writeConstrainedAtomsFile (const std::vector< int > &constrainedAtoms, std::string &constrainedAtomsFile) |
Writes a file with atom indices that should be constrained during the optimization. More... | |