gmx::ModularSimulator Class Reference

#include <gromacs/modularsimulator/modularsimulator.h>

Inheritance diagram for gmx::ModularSimulator:

Collaboration diagram for gmx::ModularSimulator:

Description

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
	~ModularSimulator () override
	Destructor.
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 (const MDLogger &mdlog, 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)
	Return whether the modular simulator can be used. More...
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

Member Function Documentation

bool gmx::ModularSimulator::isInputCompatible ( const MDLogger &  mdlog, 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  )

static

Return whether the modular simulator can be used.

Enforces that the use of GMX_USE_MODULAR_SIMULATOR and GMX_DISABLE_MODULAR_SIMULATOR are consistent.

Note that https://gitlab.com/gromacs/gromacs/-/tree/ptmerz-modularsimulator-feature-branch contains draft implementations for feature support that could be included here if there is interest.

Returns

Whether the modular simulator can be used for this input

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

• src/gromacs/modularsimulator/modularsimulator.h
• src/gromacs/modularsimulator/modularsimulator.cpp