Created bonded module
authorMark Abraham <mark.j.abraham@gmail.com>
Tue, 20 May 2014 20:32:20 +0000 (22:32 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 4 Sep 2014 12:27:02 +0000 (14:27 +0200)
commitc73681d683a8e2079ed029a9013f9d690ac65ea5
treec1b0a65457a95fada45b9762d0aeca717e6ad916
parentf62a0e6795372dba0b6dc851fa736980bfd2195c
Created bonded module

Converted files to C++, eliminated unused variables, reduced #include
dependencies, used static_cast, made more use of position vectors in x
const-correct, removed some gmx_unused arguments that were really
unused. Doxygen will follow once there's been some more cleanup and
there's a little more internal structure to the module.

Left bonded-threading.* files behind, because they don't belong
with the bonded-interaction computation machinery. They will move
into the bonded module shortly.

Noted TODOs for future cleanup.

Change-Id: I0fae6f27adcf316cfe673ecf48688cb24dfb3469
31 files changed:
cmake/gmxGCC44O3BugWorkaround.cmake
src/gromacs/CMakeLists.txt
src/gromacs/bonded/CMakeLists.txt [new file with mode: 0644]
src/gromacs/bonded/bonded.cpp [moved from src/gromacs/gmxlib/bondfree.c with 94% similarity]
src/gromacs/bonded/bonded.h [moved from src/gromacs/legacyheaders/bondf.h with 92% similarity]
src/gromacs/bonded/restcbt.cpp [moved from src/gromacs/gmxlib/restcbt.c with 99% similarity]
src/gromacs/bonded/restcbt.h [moved from src/gromacs/gmxlib/restcbt.h with 98% similarity]
src/gromacs/gmxana/anadih.c
src/gromacs/gmxana/gmx_dipoles.cpp
src/gromacs/gmxana/hxprops.c
src/gromacs/gmxana/nrama.c
src/gromacs/gmxlib/bonded-threading.cpp [new file with mode: 0644]
src/gromacs/gmxlib/disre.c
src/gromacs/gmxlib/ifunc.c
src/gromacs/gmxlib/nonbonded/nonbonded.c
src/gromacs/gmxpreprocess/nm2type.c
src/gromacs/gmxpreprocess/x2top.c
src/gromacs/legacyheaders/bonded-threading.h [new file with mode: 0644]
src/gromacs/legacyheaders/force.h
src/gromacs/mdlib/domdec.c
src/gromacs/mdlib/expanded.c
src/gromacs/mdlib/force.c
src/gromacs/mdlib/genborn.c
src/gromacs/mdlib/minimize.c
src/gromacs/mdlib/qm_gamess.c
src/gromacs/mdlib/qm_gaussian.c
src/gromacs/mdlib/qm_mopac.c
src/gromacs/mdlib/qm_orca.c
src/gromacs/mdlib/qmmm.c
src/gromacs/mdlib/sim_util.c
src/programs/mdrun/md.cpp