densityfittingforceprovider.cpp File Reference

#include "gmxpre.h"
#include "densityfittingforceprovider.h"
#include <numeric>
#include <optional>
#include "gromacs/domdec/localatomset.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/coordinatetransformation.h"
#include "gromacs/math/densityfit.h"
#include "gromacs/math/densityfittingforce.h"
#include "gromacs/math/gausstransform.h"
#include "gromacs/mdlib/broadcaststructs.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forceoutput.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/strconvert.h"
#include "densityfittingamplitudelookup.h"
#include "densityfittingparameters.h"

Include dependency graph for densityfittingforceprovider.cpp:

Description

Implements force provider for density fitting.

Author

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

Functions
GaussianSpreadKernelParameters::Shape	gmx::anonymous_namespace{densityfittingforceprovider.cpp}::makeSpreadKernel (real sigma, real nSigma, const ScaleCoordinates &scaleToLattice)
	Generate the spread kernel from Gaussian parameters. More...