Adding energy output field for density fitting
authorChristian Blau <cblau@gwdg.de>
Mon, 2 Sep 2019 13:47:24 +0000 (15:47 +0200)
committerErik Lindahl <erik.lindahl@gmail.com>
Fri, 6 Sep 2019 18:56:36 +0000 (20:56 +0200)
commit9ccad13e4dcd2b94a44d286d2e109c47e91b77e7
treedb05694e93be92d6ed72b3ab4ba3a58499624dad
parent4f4a21a1f371d524f474810c7ec9013ba96266e2
Adding energy output field for density fitting

Added a new energy output field for energies that stem from the density
fitting code.

refs #2282

Change-Id: I78c64213f4b958f00a938f0a67c586c2f4e9033e
16 files changed:
src/gromacs/applied_forces/densityfitting.cpp
src/gromacs/applied_forces/densityfittingforceprovider.cpp
src/gromacs/fileio/tpxio.cpp
src/gromacs/listed_forces/bonded.cpp
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/energyelement.cpp
src/gromacs/modularsimulator/energyelement.h
src/gromacs/topology/ifunc.cpp
src/gromacs/topology/ifunc.h
src/gromacs/utility/mdmodulenotification.h