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gmx::PropagatorConnection Struct Reference

#include <gromacs/modularsimulator/modularsimulatorinterfaces.h>

+ Collaboration diagram for gmx::PropagatorConnection:

Description

Information needed to connect a propagator to a temperature and / or pressure coupling element.

Public Member Functions

bool hasStartVelocityScaling () const
 Whether the propagator offers start velocity scaling.
 
bool hasEndVelocityScaling () const
 Whether the propagator offers end velocity scaling.
 
bool hasPositionScaling () const
 Whether the propagator offers position scaling.
 
bool hasParrinelloRahmanScaling () const
 Whether the propagator offers Parrinello-Rahman scaling.
 

Public Attributes

PropagatorTag tag
 The tag of the creating propagator.
 
std::function< void(int,
ScaleVelocities)> 
setNumVelocityScalingVariables
 Function object for setting velocity scaling variables.
 
std::function< void(int)> setNumPositionScalingVariables
 Function object for setting velocity scaling variables.
 
std::function< ArrayRef< real >)> getViewOnStartVelocityScaling
 Function object for receiving view on velocity scaling (before step)
 
std::function< ArrayRef< real >)> getViewOnEndVelocityScaling
 Function object for receiving view on velocity scaling (after step)
 
std::function< ArrayRef< real >)> getViewOnPositionScaling
 Function object for receiving view on position scaling.
 
std::function
< PropagatorCallback()> 
getVelocityScalingCallback
 Function object to request callback allowing to signal a velocity scaling step.
 
std::function
< PropagatorCallback()> 
getPositionScalingCallback
 Function object to request callback allowing to signal a position scaling step.
 
std::function< Matrix3x3 *()> getViewOnPRScalingMatrix
 Function object for receiving view on pressure scaling matrix.
 
std::function
< PropagatorCallback()> 
getPRScalingCallback
 Function object to request callback allowing to signal a Parrinello-Rahman scaling step.
 

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