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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)