Gromacs
2024.4
|
#include "gmxpre.h"
#include "densityfitting.h"
#include <memory>
#include <numeric>
#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/mdtypes/imdmodule.h"
#include "gromacs/selection/indexutil.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"
Declares data structure and utilities for density fitting.
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... | |