Fix vrescale thermostat integral (modular simulator)
commit35214c575fa38cf0c58b314089d8705af7b5adc9
authorPascal Merz <pascal.merz@me.com>
Sun, 22 Sep 2019 22:51:46 +0000 (22 16:51 -0600)
committerPascal Merz <pascal.merz@colorado.edu>
Mon, 23 Sep 2019 06:11:07 +0000 (23 08:11 +0200)
tree7ecb3767c8585bf4b954f83d97df4ece8b9db838
parent57466565687dcf86b6867fff52f45d2305d80f6b
Fix vrescale thermostat integral (modular simulator)

The v-rescale thermostat was calculating the thermostat integral,
but this was neither written out nor saved into checkpoints. The
current commit fixes this.

Note that this is a good example of why the energy element needs
to become more modular - it should not need to know about the
details of other elements. This is a todo moving forward though,
not something we can solve immediately now.

Change-Id: I69541cb8ffa3c07e294e583f2c20423952e3ec01
src/gromacs/modularsimulator/energyelement.cpp
src/gromacs/modularsimulator/energyelement.h
src/gromacs/modularsimulator/modularsimulator.cpp
src/gromacs/modularsimulator/modularsimulator.h
src/gromacs/modularsimulator/vrescalethermostat.cpp
src/gromacs/modularsimulator/vrescalethermostat.h