Gromacs
2024.4
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#include <gromacs/modularsimulator/firstorderpressurecoupling.h>
Element performing first-order pressure coupling.
This element implements the first-order pressure coupling algorithms (Berendesen, c-rescale).
Public Member Functions | |
FirstOrderPressureCoupling (int couplingFrequency, int couplingOffset, real couplingTimeStep, StatePropagatorData *statePropagatorData, EnergyData *energyData, FILE *fplog, const t_inputrec *inputrec, const MDAtoms *mdAtoms, t_nrnb *nrnb, ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy) | |
Constructor. | |
void | scheduleTask (Step step, Time time, const RegisterRunFunction &function) override |
Query whether element wants to run at step / time. More... | |
void | elementSetup () override |
Setup - initialize relative box matrix. | |
void | elementTeardown () override |
No teardown needed. | |
void | saveCheckpointState (std::optional< WriteCheckpointData > checkpointData, const t_commrec *cr) override |
ICheckpointHelperClient write checkpoint implementation. | |
void | restoreCheckpointState (std::optional< ReadCheckpointData > checkpointData, const t_commrec *cr) override |
ICheckpointHelperClient read checkpoint implementation. | |
const std::string & | clientID () override |
ICheckpointHelperClient key implementation. | |
Public Member Functions inherited from gmx::ISimulatorElement | |
virtual | ~ISimulatorElement ()=default |
Standard virtual destructor. | |
Public Member Functions inherited from gmx::ICheckpointHelperClient | |
virtual | ~ICheckpointHelperClient ()=default |
Standard virtual destructor. | |
Static Public Member Functions | |
static ISimulatorElement * | getElementPointerImpl (LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData gmx_unused *freeEnergyPerturbationData, GlobalCommunicationHelper gmx_unused *globalCommunicationHelper, ObservablesReducer *observablesReducer, int offset, ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy) |
Factory method implementation. More... | |
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static |
Factory method implementation.
legacySimulatorData | Pointer allowing access to simulator level data |
builderHelper | ModularSimulatorAlgorithmBuilder helper object |
statePropagatorData | Pointer to the StatePropagatorData object |
energyData | Pointer to the EnergyData object |
freeEnergyPerturbationData | Pointer to the FreeEnergyPerturbationData object |
globalCommunicationHelper | Pointer to the GlobalCommunicationHelper object |
observablesReducer | Pointer to the ObservablesReducer object |
offset | The step offset at which the barostat is applied |
reportPreviousStepConservedEnergy | Report the previous or the current step conserved energy |
storeElement
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overridevirtual |
Query whether element wants to run at step / time.
Element can register one or more functions to be run at that step through the registration pointer.
Implements gmx::ISimulatorElement.