densityfitting.cpp File Reference

#include "gmxpre.h"
#include "densityfitting.h"
#include <filesystem>
#include <functional>
#include <memory>
#include <numeric>
#include <vector>
#include "gromacs/applied_forces/densityfitting/densityfittingparameters.h"
#include "gromacs/domdec/localatomset.h"
#include "gromacs/domdec/localatomsetmanager.h"
#include "gromacs/fileio/checkpoint.h"
#include "gromacs/fileio/mrcdensitymap.h"
#include "gromacs/math/coordinatetransformation.h"
#include "gromacs/math/densityfit.h"
#include "gromacs/math/multidimarray.h"
#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
#include "gromacs/mdspan/extensions.h"
#include "gromacs/mdspan/layouts.h"
#include "gromacs/mdspan/mdspan.h"
#include "gromacs/mdtypes/iforceprovider.h"
#include "gromacs/mdtypes/imdmodule.h"
#include "gromacs/selection/indexutil.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/keyvaluetreebuilder.h"
#include "densityfittingforceprovider.h"
#include "densityfittingoptions.h"
#include "densityfittingoutputprovider.h"

Include dependency graph for densityfitting.cpp:

Description

Declares data structure and utilities for density fitting.

Author

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

Classes
class	gmx::anonymous_namespace{densityfitting.cpp}::DensityFittingSimulationParameterSetup
	Collect density fitting parameters only available during simulation setup. More...
class	gmx::anonymous_namespace{densityfitting.cpp}::DensityFitting
	Density fitting. More...