The expanded ensemble element.
This element periodically attempts Monte Carlo moves in lambda space and sets the new lambda state in FreeEnergyPerturbationData::Element.
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| ExpandedEnsembleElement (bool isMainRank, Step initialStep, int frequency, const EnergyData *energyData, const FreeEnergyPerturbationData *freeEnergyPerturbationData, FILE *fplog, const t_inputrec *inputrec) |
| Constructor.
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| ~ExpandedEnsembleElement () |
| Destructor.
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void | scheduleTask (Step step, Time time, const RegisterRunFunction ®isterRunFunction) override |
| Attempt lambda MC step and write log.
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void | elementSetup () override |
| Set up FEP history object.
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void | elementTeardown () override |
| No teardown needed.
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void | saveCheckpointState (std::optional< WriteCheckpointData > checkpointData, const t_commrec *cr) override |
| ICheckpointHelperClient write checkpoint implementation.
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void | restoreCheckpointState (std::optional< ReadCheckpointData > checkpointData, const t_commrec *cr) override |
| ICheckpointHelperClient read checkpoint implementation.
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const std::string & | clientID () override |
| ICheckpointHelperClient key implementation.
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virtual | ~ISimulatorElement ()=default |
| Standard virtual destructor.
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virtual | ~ICheckpointHelperClient ()=default |
| Standard virtual destructor.
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virtual | ~ILoggingSignallerClient ()=default |
| Standard virtual destructor.
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