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List of all members | Public Attributes
CheckpointHeaderContents Struct Reference

#include <gromacs/fileio/checkpoint.h>


Header explaining the context of a checkpoint file.

TODO Expand this into being a container of all data for serialization of a checkpoint, which can be stored by the caller (e.g. so that mdrun doesn't have to open the checkpoint twice). This will separate issues of allocation from those of serialization, help separate comparison from reading, and have better defined transformation functions to/from trajectory frame data structures.

Several fields were once written to checkpoint file headers, but have been removed. So that old files can continue to be read, the names of such fields contain the string "_UNUSED" so that it is clear they should not be used.

Public Attributes

int file_version
 Version of checkpoint file read from disk.
char version [1024]
 Version string.
char btime_UNUSED [1024]
 Deprecated string for time.
char buser_UNUSED [1024]
 Deprecated string for user.
char bhost_UNUSED [1024]
 Deprecated string for host.
int double_prec
 Value for precision.
char fprog [1024]
 Program string.
char ftime [1024]
 Time string.
int eIntegrator
 Which integrator is in use.
int simulation_part
 Which part of the simulation this is.
int64_t step
 Which step the checkpoint is at.
double t
 Current simulation time.
int nnodes
 Number of nodes used for simulation,.
ivec dd_nc
 Domain decomposition settings?
int npme
 Number of separate PME ranks.
int natoms
 Number of atoms.
int ngtc
 Number of temperature coupling groups.
int nnhpres
 Number of Nose-Hoover pressure coupling chains.
int nhchainlength
 Length of Nose-Hoover chains.
int nlambda
 Current FEP lambda state.
int flags_state
 Current state flags.
int flags_eks
 Flags for kinetic energy.
int flags_enh
 Flags for energy history.
int flagsPullHistory
 Flags for pull history.
int flags_dfh
 Flags for mystery history.
int flags_awhh
 Flags for AWH history.
int nED
 Essential dynamics states.
int eSwapCoords
 Enum for coordinate swapping.
bool isModularSimulatorCheckpoint = false
 Whether the checkpoint was written by modular simulator.

The documentation for this struct was generated from the following file: