Gromacs
2026.0-dev-20241113-4b16639
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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 Member Functions | |
LegacySimulatorData (FILE *fplog, t_commrec *cr, const gmx_multisim_t *ms, const MDLogger &mdlog, int nfile, const t_filenm *fnm, const gmx_output_env_t *oenv, const MdrunOptions &mdrunOptions, StartingBehavior startingBehavior, VirtualSitesHandler *vsite, Constraints *constr, gmx_enfrot *enforcedRotation, BoxDeformation *deform, IMDOutputProvider *outputProvider, const MDModulesNotifiers &mdModulesNotifiers, t_inputrec *inputrec, ImdSession *imdSession, pull_t *pull_work, t_swap *swap, const gmx_mtop_t &top_global, gmx_localtop_t *top, t_state *state_global, t_state *state, ObservablesHistory *observablesHistory, MDAtoms *mdAtoms, t_nrnb *nrnb, gmx_wallcycle *wcycle, t_forcerec *fr, gmx_enerdata_t *enerd, ObservablesReducerBuilder *observablesReducerBuilder, gmx_ekindata_t *ekind, MdrunScheduleWorkload *runScheduleWork, const ReplicaExchangeParameters &replExParams, gmx_membed_t *membed, gmx_walltime_accounting *walltime_accounting, std::unique_ptr< StopHandlerBuilder > stopHandlerBuilder, bool doRerun) | |
The constructor. | |
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 * | virtualSites_ |
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 * | pullWork_ |
The pull work object. | |
t_swap * | swap_ |
The coordinate-swapping session. | |
const gmx_mtop_t & | topGlobal_ |
Full system topology. | |
gmx_localtop_t * | top_ |
Handle to local simulation topology. | |
t_state * | stateGlobal_ |
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 * | wallCycleCounters_ |
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 * | wallTimeAccounting_ |
Manages wall time accounting. | |
std::unique_ptr < StopHandlerBuilder > | stopHandlerBuilder_ |
Registers stop conditions. | |
bool | doRerun_ |
Whether we're doing a rerun. | |