Move code to prepare for multisim class
authorMark Abraham <mark.j.abraham@gmail.com>
Fri, 31 Jul 2020 12:57:18 +0000 (12:57 +0000)
committerM. Eric Irrgang <mei2n@virginia.edu>
Fri, 31 Jul 2020 12:57:18 +0000 (12:57 +0000)
commite065086a2572978cd904b4c8df872ca9c43e5f16
tree5a1f2aeeba785dc04f23861a05c102f356c811f5
parenta2820e3e34abb71564edfd9dff63f7d29a562971
Move code to prepare for multisim class

Some write_checkpoint code organizes cooperation of behavior from
multiple modules so it is too high-level to be in a low-level module
like fileio. mdoutf.cpp is the caller of write_checkpoint so is a
decent spot to put that code. Other parts of write_checkpoint are
quite low level and share implementation details with the
checkpoint-reading code, so should stay in checkpoint.cpp.

Moved misplaced multisim code from md.cpp and md_support.cpp to
the multisim.cpp file, resolving some TODOs.

Fixed some wrong declarations for vsite code.
src/gromacs/fileio/checkpoint.cpp
src/gromacs/fileio/checkpoint.h
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/md_support.h
src/gromacs/mdlib/mdoutf.cpp
src/gromacs/mdlib/vsite.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrunutility/multisim.cpp
src/gromacs/mdrunutility/multisim.h