Gromacs  2022.2
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freeenergyperturbationdata.cpp File Reference
#include "gmxpre.h"
#include "freeenergyperturbationdata.h"
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/mdlib/freeenergyparameters.h"
#include "gromacs/mdlib/md_support.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "modularsimulator.h"
#include "simulatoralgorithm.h"
+ Include dependency graph for freeenergyperturbationdata.cpp:

Description

Defines the free energy perturbation element for the modular simulator.

Author
Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

Enumerations

enum  gmx::anonymous_namespace{freeenergyperturbationdata.cpp}::CheckpointVersion { gmx::anonymous_namespace{freeenergyperturbationdata.cpp}::CheckpointVersion::Base, gmx::anonymous_namespace{freeenergyperturbationdata.cpp}::CheckpointVersion::AddedExternalLambdaSetting, gmx::anonymous_namespace{freeenergyperturbationdata.cpp}::CheckpointVersion::Count }
 Enum describing the contents FreeEnergyPerturbationData::Element writes to modular checkpoint. More...
 

Variables

constexpr auto gmx::anonymous_namespace{freeenergyperturbationdata.cpp}::c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1)