gmx::anonymous_namespace{modularsimulator.cpp} Namespace Reference

Functions
MessageStringCollector	getReasonsForIncompatibility (const t_inputrec *inputrec, const bool doRerun, const gmx_mtop_t &globalTopology, const gmx_multisim_t *ms, const ReplicaExchangeParameters &replExParams, const t_fcdata *fcd, const bool doEssentialDynamics, const bool doMembed, const bool useGpuForUpdate)
	Describe any incompatibilities because of functionality not implemented in modular simulator. More...

Function Documentation

MessageStringCollector gmx::anonymous_namespace{modularsimulator.cpp}::getReasonsForIncompatibility	(	const t_inputrec *	inputrec,
		const bool	doRerun,
		const gmx_mtop_t &	globalTopology,
		const gmx_multisim_t *	ms,
		const ReplicaExchangeParameters &	replExParams,
		const t_fcdata *	fcd,
		const bool	doEssentialDynamics,
		const bool	doMembed,
		const bool	useGpuForUpdate
	)

Describe any incompatibilities because of functionality not implemented in modular simulator.

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

A collection of messages describing any incompatibilities identified