Gromacs
2020.5
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#include "gmxpre.h"
#include "densityfittingforceprovider.h"
#include <numeric>
#include "gromacs/compat/optional.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/densityfit.h"
#include "gromacs/math/densityfittingforce.h"
#include "gromacs/math/exponentialmovingaverage.h"
#include "gromacs/math/gausstransform.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forceoutput.h"
#include "gromacs/mdtypes/iforceprovider.h"
#include "gromacs/pbcutil/pbc.h"
#include "densityfittingamplitudelookup.h"
#include "densityfittingparameters.h"
Implements force provider for density fitting.
Functions | |
GaussianSpreadKernelParameters::Shape | gmx::anonymous_namespace{densityfittingforceprovider.cpp}::makeSpreadKernel (real sigma, real nSigma, const ScaleCoordinates &scaleToLattice) |
Generate the spread kernel from Gaussian parameters. More... | |