pull_coord_work_t Struct Reference

#include <gromacs/pulling/pull_internal.h>

Collaboration diagram for pull_coord_work_t:

Description

Struct with parameters and force evaluation local data for a pull coordinate.

Public Member Functions
	pull_coord_work_t (const t_pull_coord &params, const bool allowTimeAsTransformationVariable=true)
	Constructor.

Public Attributes
const t_pull_coord	params_
	Pull coordinate parameters.
std::unique_ptr < pull_group_work_t >	dynamicGroup0
	Dynamic pull group 0 for this coordinate with dynamic weights, only present when needed */.
double	value_ref
	The reference value, usually init+rate*t, units of nm or rad.
PullCoordSpatialData	spatialData
	Data defining the current geometry.
double	scalarForce
	Scalar force for this cooordinate.
bool	bExternalPotentialProviderHasBeenRegistered
	For external-potential coordinates only, for checking if a provider has been registered.
gmx::PullCoordExpressionParser	expressionParser
	The expression parser for a transformation coordinate.
std::vector< double >	transformationVariables
	Variables from other pull coordinates for a transformation coordinate.

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

• src/gromacs/pulling/pull_internal.h