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parrinellorahmanbarostat.cpp File Reference
#include "gmxpre.h"
#include "parrinellorahmanbarostat.h"
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/coupling.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdlib/stat.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/pbcutil/boxutilities.h"
#include "energydata.h"
#include "modularsimulator.h"
#include "simulatoralgorithm.h"
#include "statepropagatordata.h"
+ Include dependency graph for parrinellorahmanbarostat.cpp:

Description

Defines the Parrinello-Rahman barostat for the modular simulator.

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

Enumerations

enum  gmx::anonymous_namespace{parrinellorahmanbarostat.cpp}::CheckpointVersion { gmx::anonymous_namespace{parrinellorahmanbarostat.cpp}::CheckpointVersion::Base, gmx::anonymous_namespace{parrinellorahmanbarostat.cpp}::CheckpointVersion::Count }
 Enum describing the contents ParrinelloRahmanBarostat writes to modular checkpoint. More...
 

Functions

 gmx::statePropagatorData_ (statePropagatorData)
 
 gmx::energyData_ (energyData)
 
 gmx::fplog_ (fplog)
 
 gmx::inputrec_ (inputrec)
 
 gmx::mdAtoms_ (mdAtoms)
 

Variables

 gmx::boxRel_ { { 0 } }
 
 gmx::boxVelocity_ { { 0 } }
 
constexpr auto gmx::anonymous_namespace{parrinellorahmanbarostat.cpp}::c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1)