Gromacs
2024.4
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#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"
Defines classes related to Nose-Hoover chains for the modular simulator.
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) |