Add comments to grompp generated .mdp output for densityfitting
authorChristian Blau <cblau@gwdg.de>
Mon, 9 Sep 2019 15:45:53 +0000 (17:45 +0200)
committerChristian Blau <cblau@gwdg.de>
Wed, 11 Sep 2019 12:51:58 +0000 (14:51 +0200)
commitdd7793690e16fbce0a389cc65586989df40e7dd5
tree9c7ccc1645103c86d1f4e4d5b6851f3507ff6391
parent8ac5c44be0eb3d6fb67ce2ef5a1a3836054d57e5
Add comments to grompp generated .mdp output for densityfitting

Adds additional explanatory comments to the grompp generated mdout.mdp
file for densityfitting.

refs #2282

Change-Id: I496cccced2cc87cb2434f877c0caf04cb29c1903
12 files changed:
src/gromacs/applied_forces/densityfittingoptions.cpp
src/gromacs/applied_forces/tests/densityfittingoptions.cpp
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesOnlyCutoffScheme.xml