Gromacs
2023.3
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#include <gromacs/mdrun/isimulator.h>
The legacy simulator data.
This contains the data passed into the GROMACS simulators from the Mdrunner object.
Public Attributes | |
FILE * | fplog |
Handles logging. | |
t_commrec * | cr |
Handles communication. | |
const gmx_multisim_t * | ms |
Coordinates multi-simulations. | |
const MDLogger & | mdlog |
Handles logging. | |
int | nfile |
Count of input file options. | |
const t_filenm * | fnm |
Content of input file options. | |
const gmx_output_env_t * | oenv |
Handles writing text output. | |
const MdrunOptions & | mdrunOptions |
Contains command-line options to mdrun. | |
const StartingBehavior | startingBehavior |
Whether the simulation will start afresh, or restart with/without appending. | |
VirtualSitesHandler * | vsite |
Handles virtual sites. | |
Constraints * | constr |
Handles constraints. | |
gmx_enfrot * | enforcedRotation |
Handles enforced rotation. | |
BoxDeformation * | deform |
Handles box deformation. | |
IMDOutputProvider * | outputProvider |
Handles writing output files. | |
const MDModulesNotifiers & | mdModulesNotifiers |
Handles notifications to MDModules for checkpoint writing. | |
const t_inputrec * | inputrec |
Contains user input mdp options. Note: The const-ness is casted away in a few instances, see #3854. | |
ImdSession * | imdSession |
The Interactive Molecular Dynamics session. | |
pull_t * | pull_work |
The pull work object. | |
t_swap * | swap |
The coordinate-swapping session. | |
const gmx_mtop_t & | top_global |
Full system topology. | |
gmx_localtop_t * | top |
Handle to local simulation topology. | |
t_state * | state_global |
Full simulation state (only non-nullptr on main rank). | |
t_state * | state |
Handle to local state of the simulation. | |
ObservablesHistory * | observablesHistory |
History of simulation observables. | |
MDAtoms * | mdAtoms |
Atom parameters for this domain. | |
t_nrnb * | nrnb |
Manages flop accounting. | |
gmx_wallcycle * | wcycle |
Manages wall cycle accounting. | |
t_forcerec * | fr |
Parameters for force calculations. | |
gmx_enerdata_t * | enerd |
Data for energy output. | |
ObservablesReducerBuilder * | observablesReducerBuilder |
Builder for coordinator of reduction for observables. | |
gmx_ekindata_t * | ekind |
Kinetic energy data. | |
MdrunScheduleWorkload * | runScheduleWork |
Schedule of work for each MD step for this task. | |
const ReplicaExchangeParameters & | replExParams |
Parameters for replica exchange algorihtms. | |
gmx_membed_t * | membed |
Parameters for membrane embedding. | |
gmx_walltime_accounting * | walltime_accounting |
Manages wall time accounting. | |
std::unique_ptr < StopHandlerBuilder > | stopHandlerBuilder |
Registers stop conditions. | |
bool | doRerun |
Whether we're doing a rerun. | |