gmx::VirtualSitesHandler Class Reference

#include <gromacs/mdlib/vsite.h>

Description

Class that handles construction of vsites and spreading of vsite forces.

Public Types
enum	VirialHandling : int { VirialHandling::None, VirialHandling::Pbc, VirialHandling::NonLinear }
	Tells how to handle virial contributions due to virtual sites. More...

Public Member Functions
	VirtualSitesHandler (const gmx_mtop_t &mtop, gmx_domdec_t *domdec, PbcType pbcType, ArrayRef< const RangePartitioning > updateGroupingPerMoleculeType)
	Constructor, used only be the makeVirtualSitesHandler() factory function.
int	numInterUpdategroupVirtualSites () const
	Returns the number of virtual sites acting over multiple update groups.
void	setVirtualSites (ArrayRef< const InteractionList > ilist, int numAtoms, int homenr, ArrayRef< const ParticleType > ptype)
	Set VSites and distribute VSite work over threads, should be called after each 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 Enumeration Documentation

enum gmx::VirtualSitesHandler::VirialHandling : int

strong

Tells how to handle virial contributions due to virtual sites.

Enumerator
None	Do not compute virial contributions.
Pbc	Add contributions working over PBC to shift forces.
NonLinear	Compute contributions due to non-linear virtual sites.

Member Function Documentation

void gmx::VirtualSitesHandler::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::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 files:

• src/gromacs/mdlib/vsite.h
• src/gromacs/mdlib/vsite.cpp