densityfittingoptions.cpp File Reference

#include "gmxpre.h"
#include "densityfittingoptions.h"
#include "gromacs/applied_forces/densityfitting/densityfitting.h"
#include "gromacs/math/densityfit.h"
#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/optionsection.h"
#include "gromacs/selection/indexutil.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/keyvaluetreebuilder.h"
#include "gromacs/utility/keyvaluetreetransform.h"
#include "gromacs/utility/strconvert.h"
#include "densityfittingamplitudelookup.h"

Include dependency graph for densityfittingoptions.cpp:

Description

Implements force provider for density fitting.

Author

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

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

Variables
static const EnumerationArray < DensitySimilarityMeasureMethod, const char * >	gmx::c_densitySimilarityMeasureMethodNames
	Name the methods that may be used to evaluate similarity between densities. More...
static const EnumerationArray < DensityFittingAmplitudeMethod, const char * >	gmx::c_densityFittingAmplitudeMethodNames
	The names of the methods to determine the amplitude of the atoms to be spread on a grid. More...