Gromacs
2026.0-dev-20250204-beca834
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#include "gmxpre.h"
#include "expandedensembleelement.h"
#include "gromacs/domdec/distribute.h"
#include "gromacs/mdlib/expanded.h"
#include "gromacs/mdlib/stat.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/df_history.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/utility/fatalerror.h"
#include "energydata.h"
#include "simulatoralgorithm.h"
Defines the expanded ensemble element for the modular simulator.
Enumerations | |
enum | gmx::anonymous_namespace{expandedensembleelement.cpp}::CheckpointVersion { gmx::anonymous_namespace{expandedensembleelement.cpp}::CheckpointVersion::Base, gmx::anonymous_namespace{expandedensembleelement.cpp}::CheckpointVersion::Count } |
Enum describing the contents FreeEnergyPerturbationData::Element writes to modular checkpoint. More... | |
Variables | |
constexpr auto | gmx::anonymous_namespace{expandedensembleelement.cpp}::c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1) |