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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, bool useGpuForUpdate)
 Check for disabled functionality.
static void readCheckpointToTrxFrame (t_trxframe *fr, ReadCheckpointDataHolder *readCheckpointDataHolder, const CheckpointHeaderContents &checkpointHeaderContents)
 Read everything that can be stored in t_trxframe from a checkpoint file.


class SimulatorBuilder

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