Gromacs
2020.2
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#include <gromacs/modularsimulator/constraintelement.h>
Constraints element.
The ConstraintsElement is implemented for the position-and-velocity and the velocity-only case. It does not change the constraint implementation itself, but uses the current constraints implementation and the data management introduced with the modular simulator.
variable | The constraining variable |
Public Member Functions | |
ConstraintsElement (Constraints *constr, StatePropagatorData *statePropagatorData, EnergyElement *energyElement, FreeEnergyPerturbationElement *freeEnergyPerturbationElement, bool isMaster, FILE *fplog, const t_inputrec *inputrec, const t_mdatoms *mdAtoms) | |
Constructor. | |
void | scheduleTask (Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction) override |
Register constraining function for step / time. More... | |
void | elementSetup () override |
Performs inital constraining. More... | |
void | elementTeardown () override |
No element teardown needed. | |
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overridevirtual |
Performs inital constraining.
Implements gmx::ISimulatorElement.
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overridevirtual |
Register constraining function for step / time.
Under LF, this is expected to be run once, constraining positions and velocities Under VV, this is expected to be run twice, once contraining velocities only, a second time constraining positions and velocities.
step | The step number |
time | The time |
registerRunFunction | Function allowing to register a run function |
Implements gmx::ISimulatorElement.