CalculatorOptions.h File Reference

#include <Swoose/QMMM/QmmmCalculator.h>
#include <Utils/CalculatorBasics/CalculationRoutines.h>
#include <Utils/IO/Yaml.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <yaml-cpp/yaml.h>

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Functions
std::string	Scine::SwooseUtilities::getChosenMMCalculatorOption (YAML::Node &yamlNode)
	Extracts the MM model from the app settings. Used for MM-only and for QM/MM calculations. More...
std::pair< std::string, std::string >	Scine::SwooseUtilities::getChosenQmCalculatorOption (YAML::Node &yamlNode)
	Extracts the QM model and module for QM/MM calculations from the app settings. More...
void	Scine::SwooseUtilities::fillQmmmCalculatorWithUnderlyingCalculators (std::shared_ptr< Scine::Qmmm::QmmmCalculator > &qmmmCalculator, 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...

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.