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gmx::ModularSimulator Class Referencefinal

#include <gromacs/modularsimulator/modularsimulator.h>

+ Inheritance diagram for gmx::ModularSimulator:
+ Collaboration diagram for gmx::ModularSimulator:


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.
- Public Member Functions inherited from gmx::ISimulator
virtual ~ISimulator ()=default
 Standard destructor.

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: