Gromacs
2021-beta2-UNCHECKED
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#include <gromacs/modularsimulator/freeenergyperturbationdata.h>
The free energy perturbation data.
The lambda vector and the current FEP state are held by the FreeEnergyPerturbationData, offering access to its values via getter functions. The FreeEnergyPerturbationData::Element is responsible for lambda update (if applicable) and checkpointing.
Classes | |
class | Element |
The free energy perturbation data element. More... | |
Public Member Functions | |
FreeEnergyPerturbationData (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) | |
Element * | element () |
Get pointer to element (whose lifetime is managed by this) | |