Gromacs  2023.1
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List of all members | Public Member Functions | Static Public Member Functions
gmx::MttkPropagatorConnection Class Reference

#include <gromacs/modularsimulator/mttk.h>


Object holding the callbacks and scaling views for the connection of MTTKElement objects to propagators.

As the Trotter update is split in several sub-steps (i.e. is updated by several element instances), the connection to propagators must be stored centrally rather than by the single elements.

Public Member Functions

void propagatorCallback (Step step) const
 Call the propagator callbacks.
void setPositionScaling (real preStepScaling, real postStepScaling)
 Set position scaling.
void setVelocityScaling (real preStepScaling, real postStepScaling)
 Set velocity scaling.

Static Public Member Functions

static void build (ModularSimulatorAlgorithmBuilderHelper *builderHelper, const PropagatorTag &propagatorTagPrePosition, const PropagatorTag &propagatorTagPostPosition, int positionOffset, const PropagatorTag &propagatorTagPreVelocity1, const PropagatorTag &propagatorTagPostVelocity1, int velocityOffset1, const PropagatorTag &propagatorTagPreVelocity2, const PropagatorTag &propagatorTagPostVelocity2, int velocityOffset2)
 Build object and store in builder helper object.
static std::string dataID ()
 Identifier used to store objects.

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