DatabaseJobSubmissionHelper.cpp File Reference

#include "DatabaseJobSubmissionHelper.h"
#include "../CalculationManager.h"
#include "../MMParametrizationSettings.h"
#include "../ParametrizationData.h"
#include "DatabaseOrderNames.h"
#include <Database/Collection.h>
#include <Database/Manager.h>
#include <Database/Objects/Calculation.h>
#include <Database/Objects/DenseMatrixProperty.h>
#include <Database/Objects/Structure.h>
#include <Swoose/Utilities/BasicJobSubmissionHelper.h>
#include <Utils/GeometryOptimization/GeometryOptimizer.h>
#include <Utils/IO/Yaml.h>
#include <yaml-cpp/yaml.h>

Include dependency graph for DatabaseJobSubmissionHelper.cpp:

Functions
void	Scine::MMParametrization::DatabaseJobSubmissionHelper::submitStructureOptimization (int fragmentIndex, std::shared_ptr< Database::Collection > calcsColl, std::string structureIDString, int priority, const std::string &orderName, const ParametrizationData &data, const Utils::Settings &settings)
	This function adds one structure optimization to the database (given collection) for the fragment with the given index. More...
void	Scine::MMParametrization::DatabaseJobSubmissionHelper::submitBondOrdersCalculation (int fragmentIndex, std::shared_ptr< Database::Collection > calcsColl, std::string structureIDString, int priority, const std::string &orderName, const ParametrizationData &data, const Utils::Settings &settings)
	This function adds one bond orders calculation to the database (given collection) for the fragment with the given index. More...
bool	Scine::MMParametrization::DatabaseJobSubmissionHelper::submitHessianCalculation (int fragmentIndex, std::shared_ptr< Database::Collection > calcsColl, std::string unoptimizedStructureIDString, std::string optimizedStructureIDString, int priority, const std::string &orderName, const ParametrizationData &data, const Utils::Settings &settings, const std::unordered_set< int > &fragmentsWithHessianCalculationsInDatabase)
	This function adds one Hessian calculation to the database (given collection) for the fragment with the given index. More...
bool	Scine::MMParametrization::DatabaseJobSubmissionHelper::submitAtomicChargesCalculation (int fragmentIndex, std::shared_ptr< Database::Collection > calcsColl, std::string unoptimizedStructureIDString, std::string optimizedStructureIDString, int priority, const std::string &orderName, const ParametrizationData &data, const Utils::Settings &settings, const std::unordered_set< int > &fragmentsWithAtomicChargesCalculationsInDatabase)
	This function adds one atomic charges calculation to the database (given collection) for the fragment with the given index. More...
void	Scine::MMParametrization::DatabaseJobSubmissionHelper::applyScfSafetySettings (Database::Calculation &calculation, const Utils::Settings &settings)
	If possible and requested, adds setting for more SCF convergence safety to the given calculation.

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.