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velocityscalingtemperaturecoupling.cpp File Reference
#include "gmxpre.h"
#include "velocityscalingtemperaturecoupling.h"
#include <numeric>
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/coupling.h"
#include "gromacs/mdlib/stat.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/utility/fatalerror.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

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...
 

Enumerations

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_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1)