Tasks.h File Reference

#include <Core/Interfaces/Calculator.h>
#include <Core/Interfaces/MMParametrizer.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/GeometryOptimization/GeometryOptimizer.h>
#include <Utils/GeometryOptimization/QmmmGeometryOptimizer.h>
#include <Utils/IO/Yaml.h>
#include <yaml-cpp/yaml.h>
#include <fstream>
#include <ostream>

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Functions
void	Scine::Swoose::Tasks::runPDBPreparationTask (StructurePreparation::StructureProcessor processor, const std::string &structureFile, const std::string &mode, Core::Log &log)
	Prepares the PDB file for a subsequent parametrization.
void	Scine::Swoose::Tasks::runMMCalculationTask (Core::Calculator &calculator, const std::string &structureFile, Utils::PropertyList properties, Core::Log &log)
	Performs a SFAM or GAFF molecular mechanics calculation.
void	Scine::Swoose::Tasks::runQmmmCalculationTask (Core::Calculator &calculator, const std::string &structureFile, Utils::PropertyList properties, Core::Log &log, const YAML::Node &yamlNode)
	Performs a QM/MM calculation (with SFAM or GAFF as MM).
void	Scine::Swoose::Tasks::runSFAMParametrizationTask (Core::MMParametrizer &parametrizer, const std::string &structureFile, Core::Log &log)
	Performs the parametrization of the SFAM molecular mechanics model.
void	Scine::Swoose::Tasks::runMDSimulationTask (Utils::MolecularDynamics &md, const std::string &structureFile, Core::Log &log)
	Performs an MD simulation.
void	Scine::Swoose::Tasks::runMMOptimizationTask (Core::Calculator &calculator, Utils::GeometryOptimizerBase &optimizer, const std::string &structureFile, Core::Log &log, const YAML::Node &yamlNode)
	Performs SFAM structure optimization task.
template<class OptimizerType >
void	Scine::Swoose::Tasks::runQmmmOptimizationTask (Core::Calculator &calculator, Utils::QmmmGeometryOptimizer< OptimizerType > &optimizer, const std::string &structureFile, Core::Log &log, const YAML::Node &yamlNode)
	Performs a QM/MM structure optimization (with SFAM or GAFF as MM).
void	Scine::Swoose::Tasks::runQmRegionSelectionTask (const std::string &structureFile, Core::Log &log, YAML::Node &yamlNode, std::string yamlSettingsPath)
	Performs the selection of the QM region.

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.