gmx::VirtualSitesHandler::Impl Class Reference

Description

Impl class for VirtualSitesHandler.

Public Member Functions
	Impl (const gmx_mtop_t &mtop, gmx_domdec_t *domdec, PbcType pbcType, ArrayRef< const RangePartitioning > updateGroupingPerMoleculeType)
	Constructor, domdec should be nullptr without DD.
int	numInterUpdategroupVirtualSites () const
	Returns the number of virtual sites acting over multiple update groups.
void	setVirtualSites (const gmx::EnumerationArray< InteractionFunction, InteractionList > *ilist, int numAtoms, int homenr, ArrayRef< const ParticleType > ptype)
	Set VSites and distribute VSite work over threads, should be called after DD partitioning.
void	construct (ArrayRef< RVec > x, ArrayRef< RVec > v, const matrix box, VSiteOperation operation) const
	Create positions of vsite atoms based for the local system. More...
void	spreadForces (ArrayRef< const RVec > x, ArrayRef< RVec > f, VirialHandling virialHandling, ArrayRef< RVec > fshift, matrix virial, t_nrnb *nrnb, const matrix box, gmx_wallcycle *wcycle)
	Spread the force operating on the vsite atoms on the surrounding atoms. More...

Member Function Documentation

void gmx::VirtualSitesHandler::Impl::construct	(	ArrayRef< RVec >	x,
		ArrayRef< RVec >	v,
		const matrix	box,
		VSiteOperation	operation
	)		const

Create positions of vsite atoms based for the local system.

Parameters

[in,out]	x	The coordinates
[in,out]	v	The velocities, needed if operation requires it
[in]	box	The box
[in]	operation	Whether we calculate positions, velocities, or both

void gmx::VirtualSitesHandler::Impl::spreadForces	(	ArrayRef< const RVec >	x,
		ArrayRef< RVec >	f,
		VirialHandling	virialHandling,
		ArrayRef< RVec >	fshift,
		matrix	virial,
		t_nrnb *	nrnb,
		const matrix	box,
		gmx_wallcycle *	wcycle
	)

Spread the force operating on the vsite atoms on the surrounding atoms.

vsite should point to a valid object. The virialHandling parameter determines how virial contributions are handled. If this is set to Linear, shift forces are accumulated into fshift. If this is set to NonLinear, non-linear contributions are added to virial. This non-linear correction is required when the virial is not calculated afterwards from the particle position and forces, but in a different way, as for instance for the PME mesh contribution.

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

• src/gromacs/mdlib/vsite.cpp