Remove dependency of EnergyData on t_state
authorPascal Merz <pascal.merz@me.com>
Tue, 8 Sep 2020 10:56:09 +0000 (10:56 +0000)
committerM. Eric Irrgang <mei2n@virginia.edu>
Tue, 8 Sep 2020 10:56:09 +0000 (10:56 +0000)
commit738eec3f770499f53756bb81e08dfe06bdfba9c3
treebfca0ee182107199908b17222348fec4355b2545
parent54d52e0f05a92e7d7d889139d0c003bae388bb74
Remove dependency of EnergyData on t_state

EnergyData used a t_state object to calculate the conserved energy.
This responsibility is now given to the respective temperature /
pressure control algorithms. This allows to remove the dependency
of EnergyData on t_state.

This also introduces the conserved energy as a test quantity in the
tests comparing legacy and modular simulator code paths.

Refs #3419
src/gromacs/modularsimulator/energydata.cpp
src/gromacs/modularsimulator/energydata.h
src/gromacs/modularsimulator/modularsimulator.cpp
src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp
src/gromacs/modularsimulator/parrinellorahmanbarostat.h
src/gromacs/modularsimulator/simulatoralgorithm.h
src/gromacs/modularsimulator/vrescalethermostat.cpp
src/gromacs/modularsimulator/vrescalethermostat.h
src/programs/mdrun/tests/simulator.cpp