nosehooverchains.cpp File Reference

#include "gmxpre.h"
#include "nosehooverchains.h"
#include <numeric>
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/stat.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/strconvert.h"
#include "energydata.h"
#include "mttk.h"
#include "simulatoralgorithm.h"
#include "trotterhelperfunctions.h"
#include "velocityscalingtemperaturecoupling.h"

Include dependency graph for nosehooverchains.cpp:

Description

Defines classes related to Nose-Hoover chains for the modular simulator.

Author

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

Classes
class	gmx::NoseHooverGroup
	The current state of the Nose-Hoover chain degree of freedom for a temperature group. More...

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

Variables
static constexpr EnumerationArray< NhcUsage, const char * >	gmx::nhcUsageNames = { "System", "Barostat" }
constexpr auto	gmx::anonymous_namespace{nosehooverchains.cpp}::c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1)