qmmmoptions.cpp File Reference

#include "gmxpre.h"
#include "qmmmoptions.h"
#include <map>
#include "gromacs/fileio/warninp.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/optionsection.h"
#include "gromacs/selection/indexutil.h"
#include "gromacs/topology/mtop_lookup.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/keyvaluetreebuilder.h"
#include "gromacs/utility/keyvaluetreetransform.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/path.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/stringutil.h"
#include "gromacs/utility/textreader.h"
#include "qmmminputgenerator.h"
#include "qmmmtopologypreprocessor.h"

Include dependency graph for qmmmoptions.cpp:

Description

Implements QMMMOptions class.

Author

Dmitry Morozov dmitr.nosp@m.y.mo.nosp@m.rozov.nosp@m.@jyu.nosp@m..fi

Christian Blau blau@.nosp@m.kth..nosp@m.se

Functions
template<class ToType , class TransformWithFunctionType >
void	gmx::anonymous_namespace{qmmmoptions.cpp}::QMMMMdpTransformFromString (IKeyValueTreeTransformRules *rules, TransformWithFunctionType transformationFunction, const std::string &optionTag)
	Helper to declare mdp transform rules. More...
template<class OptionType >
void	gmx::anonymous_namespace{qmmmoptions.cpp}::addQMMMMdpOutputValue (KeyValueTreeObjectBuilder *builder, const OptionType &option, const std::string &optionTag)
	Helper to declare mdp output. More...
void	gmx::anonymous_namespace{qmmmoptions.cpp}::addQMMMMdpOutputValueComment (KeyValueTreeObjectBuilder *builder, const std::string &comment, const std::string &optionTag)
	Helper to declare mdp output comments. More...