Create gromacs/mdrun module and move code there
authorMark Abraham <mark.j.abraham@gmail.com>
Wed, 28 Feb 2018 14:54:26 +0000 (15:54 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 5 Apr 2018 17:28:54 +0000 (19:28 +0200)
commitad79f7789085a1ba0dd400460450d081bda3331b
tree2f505f7d2640e17331857f49c0a9aeef70b9aa90
parent3c373f91afce4c609c5b82f4d637fc46fef392df
Create gromacs/mdrun module and move code there

Improving how we dispatch the work for do_md and friends requires that
they all compile as part of libgromacs (or all outside of it). The
code currently in src/programs/mdrun is there simply because it hasn't
been moved from the old src/kernel layout, rather than through any
clear design, so we should move it now that we have a reason.

Other code from src/programs/mdrun now needs to move into libgromacs
also, but we currently don't have a module for miscellanous mdrun
features, so we're adding to the abuse of mdlib for now.

Refs #1793
Refs #2423

Change-Id: I4f9ad5d0bf6585675472b49b2d5654f588b7214e
18 files changed:
docs/doxygen/suppressions.txt
src/gromacs/CMakeLists.txt
src/gromacs/mdlib/deform.h [moved from src/programs/mdrun/deform.h with 96% similarity]
src/gromacs/mdlib/membed.cpp [moved from src/programs/mdrun/membed.cpp with 100% similarity]
src/gromacs/mdlib/membed.h [moved from src/programs/mdrun/membed.h with 96% similarity]
src/gromacs/mdlib/repl_ex.cpp [moved from src/programs/mdrun/repl_ex.cpp with 100% similarity]
src/gromacs/mdlib/repl_ex.h [moved from src/programs/mdrun/repl_ex.h with 100% similarity]
src/gromacs/mdrun/CMakeLists.txt [new file with mode: 0644]
src/gromacs/mdrun/integrator.h [moved from src/gromacs/mdlib/integrator.h with 97% similarity]
src/gromacs/mdrun/md.cpp [moved from src/programs/mdrun/md.cpp with 99% similarity]
src/gromacs/mdrun/md.h [moved from src/programs/mdrun/md.h with 87% similarity]
src/gromacs/mdrun/minimize.cpp [moved from src/gromacs/mdlib/minimize.cpp with 99% similarity]
src/gromacs/mdrun/minimize.h [moved from src/gromacs/mdlib/minimize.h with 90% similarity]
src/gromacs/mdrun/runner.cpp [moved from src/programs/mdrun/runner.cpp with 99% similarity]
src/gromacs/mdrun/runner.h [moved from src/programs/mdrun/runner.h with 98% similarity]
src/gromacs/mdrun/tpi.cpp [moved from src/gromacs/mdlib/tpi.cpp with 99% similarity]
src/gromacs/mdrun/tpi.h [moved from src/gromacs/mdlib/tpi.h with 90% similarity]
src/programs/mdrun/mdrun.cpp