pull_group_work_t Struct Reference

#include <gromacs/pulling/pull_internal.h>

Collaboration diagram for pull_group_work_t:

Description

Pull group data used during pulling.

Public Member Functions
	pull_group_work_t (const t_pull_group &params, gmx::LocalAtomSet atomSet, bool setPbcRefToPrevStepCOM, int maxNumThreads)
	Constructor. More...
int	numThreads () const
	Returns the number of threads to use for local atom operations based on the local atom count.

Public Attributes
const t_pull_group	params_
	The pull group parameters.
const int	epgrppbc
	The type of pbc for this pull group, see enum above.
const int	maxNumThreads_
	The maximum number of threads to use for operations on x and f.
bool	needToCalcCom
	Do we need to calculate the COM? (Not for group 0 or if only used as cylinder group)
std::vector< real >	globalWeights
	Weights per atom set by the user and/or mass/friction coefficients, if empty all weights are equal.
gmx::LocalAtomSet	atomSet_
	Global to local atom set mapper.
std::vector< real >	localWeights
	Weights for the local atoms.
std::unique_ptr < gmx::LocalAtomSet >	pbcAtomSet
	Keeps index of the pbc reference atom. More...
real	mwscale
	mass*weight scaling factor 1/sum w m
real	wscale
	scaling factor for the weights: sum w m/sum w w m
real	invtm
	inverse total mass of the group: 1/wscale sum w m
std::vector< gmx::BasicVector < double > >	mdw
	mass*gradient(weight) for atoms
std::vector< double >	dv
	distance to the other group(s) along vec
dvec	x
	COM before update.
dvec	xp
	COM after update before constraining.
dvec	x_prev_step
	center of mass of the previous step

Constructor & Destructor Documentation

pull_group_work_t::pull_group_work_t	(	const t_pull_group &	params,
		gmx::LocalAtomSet	atomSet,
		bool	setPbcRefToPrevStepCOM,
		int	maxNumThreads
	)

Constructor.

Parameters

[in]	params	The group parameters set by the user
[in]	atomSet	The global to local atom set manager
[in]	setPbcRefToPrevStepCOM	Does this pull group use the COM from the previous step as reference position?
[in]	maxNumThreads	Use either this number of threads of 1 for operations on x and f

Member Data Documentation

std::unique_ptr<gmx::LocalAtomSet> pull_group_work_t::pbcAtomSet

Keeps index of the pbc reference atom.

The stored LocalAtomSet consists of exactly one atom when pbc reference atom is required. When no pbc refence atom is used, this pointer shall be null.

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

• src/gromacs/pulling/pull_internal.h
• src/gromacs/pulling/pull.cpp