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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.
 

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