Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions
gmx::FreeEnergyPerturbationElement Class Referencefinal

#include <gromacs/modularsimulator/freeenergyperturbationelement.h>

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

Description

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< 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)
 
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.
 

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