Shell code cleanup
commit409edb80d1a8cecf17c8ea7cec046e9af839524a
authorMark Abraham <mark.j.abraham@gmail.com>
Sat, 12 Dec 2015 12:22:12 +0000 (12 23:22 +1100)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 24 Dec 2015 09:10:29 +0000 (24 10:10 +0100)
tree7f57360b9a5453625fda839770432dacf2dc5d65
parent021cd76cbed9148e385931fcb7014d680993d3d7
Shell code cleanup

Relocated some shell-related data and code to its source file.

Removed calls to shell code from DD routines, since it isn't
supported.

Removed confusing code that meant that the initial prediction of shell
positions for non-continuation runs was actually done twice.

Used std::int64_t for a variable that was using a double for fear of
integer overload.

Change-Id: I95b01d20fceea6643b21b79d2d39d25c1090c8f4
src/gromacs/domdec/domdec.cpp
src/gromacs/domdec/domdec.h
src/gromacs/mdlib/minimize.cpp
src/gromacs/mdlib/shellfc.cpp
src/gromacs/mdlib/shellfc.h
src/programs/mdrun/md.cpp