Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Functions
densityfittingforceprovider.cpp File Reference
#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"
+ 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...