velocityscalingtemperaturecoupling.cpp File Reference

#include "gmxpre.h"
#include "velocityscalingtemperaturecoupling.h"
#include <cmath>
#include <cstdio>
#include <algorithm>
#include <functional>
#include <numeric>
#include <type_traits>
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/coupling.h"
#include "gromacs/mdlib/stat.h"
#include "gromacs/mdrun/isimulator.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/observablesreducer.h"
#include "gromacs/modularsimulator/energydata.h"
#include "gromacs/modularsimulator/modularsimulatorinterfaces.h"
#include "gromacs/modularsimulator/propagator.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/strconvert.h"
#include "modularsimulator.h"
#include "simulatoralgorithm.h"

Include dependency graph for velocityscalingtemperaturecoupling.cpp:

Description

Defines a velocity-scaling temperature coupling element for the modular simulator.

Author

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

Classes
class	gmx::CheckpointData< operation >
	} More...
struct	gmx::TemperatureCouplingData
	Data used by the concrete temperature coupling implementations. More...
class	gmx::ITemperatureCouplingImpl
	Interface for temperature coupling implementations. More...
class	gmx::VRescaleTemperatureCoupling
	Implements v-rescale temperature coupling. More...
class	gmx::BerendsenTemperatureCoupling
	Implements Berendsen temperature coupling. More...
class	gmx::NoseHooverTemperatureCoupling
	Implements the Nose-Hoover temperature coupling. More...

Enumerations
enum	gmx::anonymous_namespace{velocityscalingtemperaturecoupling.cpp}::NHCheckpointVersion { gmx::anonymous_namespace{velocityscalingtemperaturecoupling.cpp}::NHCheckpointVersion::Base, gmx::anonymous_namespace{velocityscalingtemperaturecoupling.cpp}::NHCheckpointVersion::Count }
	Enum describing the contents NoseHoover writes to modular checkpoint. More...
enum	gmx::anonymous_namespace{velocityscalingtemperaturecoupling.cpp}::CheckpointVersion { gmx::anonymous_namespace{velocityscalingtemperaturecoupling.cpp}::CheckpointVersion::Base, gmx::anonymous_namespace{velocityscalingtemperaturecoupling.cpp}::CheckpointVersion::Count }
	Enum describing the contents VelocityScalingTemperatureCoupling writes to modular checkpoint. More...

Variables
constexpr auto	gmx::anonymous_namespace{velocityscalingtemperaturecoupling.cpp}::c_nhCurrentVersion = NHCheckpointVersion(int(NHCheckpointVersion::Count) - 1)
constexpr auto	gmx::anonymous_namespace{velocityscalingtemperaturecoupling.cpp}::c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1)