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gmx::ModularSimulator Class Referencefinal

#include <gromacs/modularsimulator/modularsimulator.h>

Inherits gmx::ISimulator.


The modular simulator.

Based on the input given, this simulator builds independent elements and signallers and stores them in a respective vector. The run function runs the simulation by, in turn, building a task list from the elements for a predefined number of steps, then running the task list, and repeating until the stop criterion is fulfilled.

Public Member Functions

void run () override
 Run the simulator.

Static Public Member Functions

static bool isInputCompatible (bool exitOnFailure, const t_inputrec *inputrec, bool doRerun, const gmx_mtop_t &globalTopology, const gmx_multisim_t *ms, const ReplicaExchangeParameters &replExParams, const t_fcdata *fcd, bool doEssentialDynamics, bool doMembed)
 Check for disabled functionality.

Protected Attributes

FILE * fplog
 Handles logging.
t_commrec * cr
 Handles communication.
const gmx_multisim_tms
 Coordinates multi-simulations.
const MDLoggermdlog
 Handles logging.
int nfile
 Count of input file options.
const t_filenmfnm
 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.
gmx_vsite_t * vsite
 Handles virtual sites.
 Handles constraints.
gmx_enfrot * enforcedRotation
 Handles enforced rotation.
BoxDeformation * deform
 Handles box deformation.
 Handles writing output files.
const MdModulesNotifier & mdModulesNotifier
 Handles notifications to MdModules for checkpoint writing.
t_inputrec * inputrec
 Contains user input mdp options.
ImdSession * imdSession
 The Interactive Molecular Dynamics session.
pull_t * pull_work
 The pull work object.
t_swap * swap
 The coordinate-swapping session.
gmx_mtop_t * top_global
 Full system topology.
t_fcdata * fcd
 Helper struct for force calculations.
 Full simulation state (only non-nullptr on master rank).
 History of simulation observables.
 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.
gmx_ekindata_t * ekind
 Kinetic energy data.
MdrunScheduleWorkload * runScheduleWork
 Schedule of work for each MD step for this task.
const ReplicaExchangeParametersreplExParams
 Parameters for replica exchange algorihtms.
gmx_membed_t * membed
 Parameters for membrane embedding.
gmx_walltime_accounting * walltime_accounting
 Manages wall time accounting.
< StopHandlerBuilder
 Registers stop conditions.
bool doRerun
 Whether we're doing a rerun.


class SimulatorBuilder

The documentation for this class was generated from the following files: