Gromacs
2024.4
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#include <gromacs/pulling/pull_internal.h>
Struct with parameters and force evaluation local data for a pull coordinate.
Public Member Functions | |
pull_coord_work_t (const t_pull_coord ¶ms, 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. | |