Separate Element from FreeEnergyPerturbationData
authorPascal Merz <pascal.merz@me.com>
Thu, 11 Jun 2020 06:48:11 +0000 (00:48 -0600)
committerPascal Merz <pascal.merz@me.com>
Wed, 15 Jul 2020 17:33:47 +0000 (17:33 +0000)
commit9ed405548866276faeb02c9ba9dc1c8588860aab
tree78322373a215bb48dfdf5fe66d3dc6f4cf938508
parente0f481ae943b4fac5ddd3c6ed7f1af981f1d7de6
Separate Element from FreeEnergyPerturbationData

Mirroring the StatePropagatorData and EnergyData, the free energy
element is split up into a data part that is accessed by other
elements, and a member class which implements the ISimulatorElement
to allow for updating and checkpointing of lambda values.

Refs #3437
16 files changed:
docs/doxygen/lib/modularsimulator.md
src/gromacs/modularsimulator/computeglobalselement.cpp
src/gromacs/modularsimulator/computeglobalselement.h
src/gromacs/modularsimulator/constraintelement.cpp
src/gromacs/modularsimulator/constraintelement.h
src/gromacs/modularsimulator/energydata.cpp
src/gromacs/modularsimulator/energydata.h
src/gromacs/modularsimulator/forceelement.cpp
src/gromacs/modularsimulator/forceelement.h
src/gromacs/modularsimulator/freeenergyperturbationdata.cpp [moved from src/gromacs/modularsimulator/freeenergyperturbationelement.cpp with 64% similarity]
src/gromacs/modularsimulator/freeenergyperturbationdata.h [moved from src/gromacs/modularsimulator/freeenergyperturbationelement.h with 77% similarity]
src/gromacs/modularsimulator/modularsimulator.cpp
src/gromacs/modularsimulator/simulatoralgorithm.cpp
src/gromacs/modularsimulator/simulatoralgorithm.h
src/gromacs/modularsimulator/statepropagatordata.cpp
src/gromacs/modularsimulator/statepropagatordata.h