TaskManagement.h File Reference

#include "Tasks.h"
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Swoose/QMMM/QmmmCalculator.h>
#include <Swoose/Utilities/CalculatorOptions.h>
#include <Swoose/Utilities/SettingsNames.h>
#include <Utils/GeometryOptimization/QmmmGeometryOptimizer.h>
#include <Utils/IO/Yaml.h>
#include <Utils/MolecularDynamics/MolecularDynamics.h>
#include <yaml-cpp/yaml.h>

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Functions
void	Scine::Swoose::TaskManagement::fillQmmmCalculatorWithUnderlyingCalculators (Qmmm::QmmmCalculator &qmmmCalculator, Core::ModuleManager &manager, YAML::Node &yamlNode)
	Helper function that constructs the correct MM and QM calculators from the YAML settings and passes them to the provided QM/MM calculator, which is passed by reference. More...
std::shared_ptr< Core::Calculator >	Scine::Swoose::TaskManagement::getMmCalculatorFromModel (std::string mmModel, Core::ModuleManager &manager)
	Helper function to load MM calculator via module system with correct error message. More...
void	Scine::Swoose::TaskManagement::manageTasks (Core::ModuleManager &manager, std::string mode, bool quantum, bool hessianRequired, std::string structureFile, YAML::Node &yamlNode, std::string yamlSettingsPath, Core::Log &log)
	Manages all tasks of the app. More...

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.