Gromacs
2020.4
|
#include <gromacs/modularsimulator/freeenergyperturbationelement.h>
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) | |
Constructor. | |
ArrayRef< real > | lambdaView () |
Get a view of the current lambda vector. | |
ArrayRef< const real > | constLambdaView () |
Get a const view of the current lambda vector. | |
int | currentFEPState () |
Get the current FEP state. | |
void | updateMDAtoms () |
Update MDAtoms (public because it's called by DomDec - see #3700) | |
void | scheduleTask (Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction) override |
Update lambda and mdatoms. | |
void | elementSetup () override |
No setup needed. | |
void | elementTeardown () override |
No teardown needed. | |