Reorganize code from src/kernel/
Move code for programs that are built from src/kernel/ into separate subdirectories under src/programs/ and update CMake files accordingly. Code used in multiple programs can go for now under src/gromacs/gmxpreprocess/, and get linked into libgromacs. Only minimal if any changes should be needed to the source files themselves.
Moved mdrun from src/kernel/ to src/programs/mdrun/.
compute_io.* were moved to src/gromacs/gmxpreprocess/ because they are
used by both grompp and mdrun. No other changes were necessary.
Moved grompp from src/kernel/ to src/programs/grompp/.
Functions related to topology IO where moved to
src/gromacs/gmxpreprocess/ because they were also referenced by pdb2gmx.
Moved pdb2gmx from src/kernel/ to src/programs/pdb2gmx/.
Functionality shared with g_x2top and/or g_protonate was moved to
Removed libgmxpreprocess from CMake.
All shared content has been moved to src/gromacs/gmxpreprocess/, and it
was no longer referenced by any of the existing code.
Removed unused code from src/kernel/.
When code from src/kernel/ was originally moved to the new file
hierarchy, these were left over as not necessary for building any of the
binaries. They haven't been included in the build for master for over a
#1 Updated by Teemu Murtola about 10 years ago
- Status changed from New to Feedback wanted
- % Done changed from 0 to 90
Most of the task is now completed. Now, there remains only g_luck in src/kernel/, and a bunch of dead code that was not included in the build. I would vote for just removing g_luck while where are doing this clean-up, but for the rest of the code, other people are more likely able to say whether they should be retained, moved to contrib, or removed.
It should also be checked that everything works after these file renames. I've only tested a non-MPI build on Macs, but any problems on other platforms should be easy to fix.