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gmx::FreeEnergyPerturbationData Class Referencefinal

#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.


class  Element
 The free energy perturbation data element. More...

Public Member Functions

 FreeEnergyPerturbationData (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 updateMDAtoms ()
 Update MDAtoms (public because it's called by DomDec - see #3700)
Elementelement ()
 Get pointer to element (whose lifetime is managed by this)

Static Public Member Functions

static void readCheckpointToTrxFrame (t_trxframe *trxFrame, std::optional< ReadCheckpointData > readCheckpointData)
 Read everything that can be stored in t_trxframe from a checkpoint file.
static const std::string & checkpointID ()
 CheckpointHelper identifier.

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