Activation of density fitting and move of module notifications
authorChristian Blau <cblau@gwdg.de>
Tue, 13 Aug 2019 13:44:36 +0000 (15:44 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 26 Aug 2019 04:02:39 +0000 (06:02 +0200)
commitc154e32174cbfcf8cd16a9272140541febb5f0f7
tree5089a1ed3f4c4fe717eaff35c9389b1161054c52
parentf04e7000e71473f3b56aaf52a1e90ab44f61f295
Activation of density fitting and move of module notifications

The densityfitting code is activated by adding it to the MDModules.

Moved the MdModuleNotifications to mdrunutility to break cyclic module
dependencies between mdrun and applied_forces via MdModules and
DensityFittingModuleInfo.

Observe that this patch changes the default .mdp output. Updated
reference data accordingly. Note that the changes in .mdp output
lead to "check mdp file differences" warning in the regression tests.

refs #2283

Change-Id: I93c0dd85285cac3f9e94d2dfc7c7fcc434aa81db
23 files changed:
docs/doxygen/lib/mdmodules.md
src/gromacs/applied_forces/densityfitting.cpp
src/gromacs/applied_forces/densityfitting.h
src/gromacs/applied_forces/tests/CMakeLists.txt
src/gromacs/applied_forces/tests/densityfitting.cpp
src/gromacs/gmxpreprocess/grompp.cpp
src/gromacs/gmxpreprocess/readir.cpp
src/gromacs/gmxpreprocess/readir.h
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_DefineHandlesAssignmentOnRhs.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_EmptyInputWorks.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesMimic.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesOnlyCutoffScheme.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ImplicitSolventNoWorks.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ProducesOutputFromElectricField.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ProducesOutputFromElectricFieldOscillating.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ProducesOutputFromElectricFieldPulsed.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_UserErrorsSilentlyTolerated.xml
src/gromacs/mdrun/mdmodules.cpp
src/gromacs/mdrun/mdmodules.h
src/gromacs/mdrun/runner.cpp
src/gromacs/mdrunutility/mdmodulenotification.h [moved from src/gromacs/mdrun/mdmodulenotification.h with 93% similarity]
src/programs/mdrun/tests/mdmodulenotification.cpp