Gromacs
2022.2
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#include <gromacs/modularsimulator/modularsimulator.h>
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) |
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. | |
Friends | |
class | SimulatorBuilder |