|
Gromacs
2024.4
|
All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
|
Gromacs
2024.4
|
#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 | |
| CheckPointVersion | 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. | |
| IntegrationAlgorithm | 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. | |
| SwapType | eSwapCoords |
| Enum for coordinate swapping. | |
| bool | isModularSimulatorCheckpoint = false |
| Whether the checkpoint was written by modular simulator. | |
1.8.5