Make QM/MM code always compile
commit21f509ef0f525b1135e72710dec89c91cb6fc9c0
authorPaul Bauer <paul.bauer.q@gmail.com>
Wed, 24 Oct 2018 07:20:15 +0000 (24 09:20 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 5 Nov 2018 13:28:15 +0000 (5 14:28 +0100)
treec9e2c09ab868606a666a136505a0d252572fb879
parent6c2eb22817b0fc6adef9f08b6bc9d9bd83507e3d
Make QM/MM code always compile

Brought all the old interfaces back to a state where they can always
compile regardless of the build configuration, and give fatal errors
if used from a configuration that didn't support the method.

When configured, this should work as before, but we have no ability to
test that in Jenkins.

Added some necessary const correctness.

Did QM/MM preparation all in the same place, to simplify runner.cpp

Added deprecation status to release notes.

Refs #2706, #2569

Change-Id: I4a6566c60bfbf27a7b1916be1874b36987fb7da5
12 files changed:
docs/release-notes/2019/major/deprecated-functionality.rst
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/qm_gamess.cpp
src/gromacs/mdlib/qm_gamess.h [copied from src/gromacs/mdlib/qm_orca.h with 72% similarity]
src/gromacs/mdlib/qm_gaussian.cpp
src/gromacs/mdlib/qm_mopac.cpp
src/gromacs/mdlib/qm_mopac.h [copied from src/gromacs/mdlib/qm_orca.h with 68% similarity]
src/gromacs/mdlib/qm_orca.cpp
src/gromacs/mdlib/qm_orca.h
src/gromacs/mdlib/qmmm.cpp
src/gromacs/mdlib/qmmm.h
src/gromacs/mdrun/runner.cpp