Implemented grompp -po for options-style mdp handling
authorMark Abraham <mark.j.abraham@gmail.com>
Mon, 2 Jan 2017 09:50:23 +0000 (09:50 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Fri, 14 Jul 2017 14:51:04 +0000 (16:51 +0200)
commit19b79b31afc42548bd9ad29b777a5e7bc191defb
treed573725bfffd77a804dd76f21ddf59711cbfd9ae
parent656e3b0153b1cff8157da348bde7fa56ea031286
Implemented grompp -po for options-style mdp handling

Previously options that were handled via a key-value tree (currently
only electric field options) were not written to the .mdp output.
Restoring this functionality will permit more widespread use of the
key-value tree handling during the transition period.

Restored mdp file comments for electric-field options, but the method
for writing them is hacky. This is probably good enough for
functionality that will disappear when we shift to key-value input.

Change-Id: I488b37ff72f70a6e145338fd9d57daa1c9e4de7e
16 files changed:
docs/doxygen/lib/mdmodules.md
src/gromacs/applied-forces/electricfield.cpp
src/gromacs/fileio/readinp.cpp
src/gromacs/fileio/readinp.h
src/gromacs/gmxpreprocess/keyvaluetreemdpwriter.cpp [new file with mode: 0644]
src/gromacs/gmxpreprocess/keyvaluetreemdpwriter.h [new file with mode: 0644]
src/gromacs/gmxpreprocess/readir.cpp
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_EmptyInputWorks.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesOnlyCutoffScheme.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_ProducesOutputFromElectricField.xml
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_UserErrorsSilentlyTolerated.xml
src/gromacs/mdrunutility/mdmodules.cpp
src/gromacs/mdrunutility/mdmodules.h
src/gromacs/mdtypes/imdpoptionprovider.h
src/gromacs/utility/keyvaluetreebuilder.h