parrinellorahmanbarostat.cpp File Reference

#include "gmxpre.h"
#include "parrinellorahmanbarostat.h"
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/math/boxmatrix.h"
#include "gromacs/math/units.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 "gromacs/utility/vec.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::nextEnergyCalculationStep_ (-1)
	gmx::mdlog_ (mdlog)
	gmx::inputrec_ (inputrec)
	gmx::mdAtoms_ (mdAtoms)

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