Make EnergyOutput::addDataAtEnergyStep independent of t_state
authorPascal Merz <pascal.merz@me.com>
Mon, 7 Sep 2020 20:23:36 +0000 (20:23 +0000)
committerPascal Merz <pascal.merz@me.com>
Mon, 7 Sep 2020 20:23:36 +0000 (20:23 +0000)
commit00e8ec253bcf966ae356a0a8f9f38e9a32a206e9
treeef44aa256a44b284b8fb218b47afaf32888422ad
parent782778ee99beb80a460b205768c6093828aefd39
Make EnergyOutput::addDataAtEnergyStep independent of t_state

EnergyOutput::addDataAtEnergyStep took a pointer to a full t_state,
although it only uses a small part of the object. This makes the
dependencies explicit. This is a necessary step to make EnergyData
independent of t_state.

Refs #3419
src/gromacs/mdlib/energyoutput.cpp
src/gromacs/mdlib/energyoutput.h
src/gromacs/mdlib/tests/energyoutput.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/mimic.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/rerun.cpp
src/gromacs/modularsimulator/energydata.cpp