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gmx::FreeEnergyPerturbationElement Class Referencefinal

#include <gromacs/modularsimulator/freeenergyperturbationelement.h>

+ Inheritance diagram for gmx::FreeEnergyPerturbationElement:
+ Collaboration diagram for gmx::FreeEnergyPerturbationElement:


The free energy perturbation element.

The lambda vector and the current FEP state are held by the FreeEnergyPerturbationElement, offering access to its values via getter functions. The FreeEnergyPerturbationElement does update the lambda values during the simulation run if lambda is non-static. It does implement the checkpointing client interface to save its current state for restart.

Public Member Functions

 FreeEnergyPerturbationElement (FILE *fplog, const t_inputrec *inputrec, MDAtoms *mdAtoms)
ArrayRef< reallambdaView ()
 Get a view of the current lambda vector.
ArrayRef< const realconstLambdaView ()
 Get a const view of the current lambda vector.
int currentFEPState ()
 Get the current FEP state.
void scheduleTask (Step step, Time time, const RegisterRunFunctionPtr &registerRunFunction) override
 Update lambda and mdatoms.
void elementSetup () override
 No setup needed.
void elementTeardown () override
 No teardown needed.
- 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.

Additional Inherited Members

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