Clean up cshake() and resolve old issues
authorMark Abraham <mark.j.abraham@gmail.com>
Thu, 11 Sep 2014 10:01:14 +0000 (12:01 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 9 Oct 2014 13:59:13 +0000 (15:59 +0200)
commit513813b51406baae3a1b6835daf50017d0f9cb7f
treeb0a9b271d84e929608920da09d52e56606d0f66a
parent37573afb8aea3688b3bb2fe30919300efe198ac0
Clean up cshake() and resolve old issues

C++ conversion in Id190e36 exposed some "interesting" use of the
variable toler caused by an ancient bug that has since been resolved.
Investigation showed that variable never meant anything to do with a
tolerance!

Renamed a bunch of variables for clarity and consistency. Documented
the core function. Clarified code comments and manual sections
accordingly.

Added some unit tests while trying to understand what things were
actually going on.

Refs #1255

Change-Id: I5b5eee0b8f3f4761ce9cb681dbdb0d4526a6761d
docs/manual/forcefield.tex
src/gromacs/legacyheaders/constr.h
src/gromacs/mdlib/CMakeLists.txt
src/gromacs/mdlib/clincs.c
src/gromacs/mdlib/constr.c
src/gromacs/mdlib/shakef.c
src/gromacs/mdlib/tests/CMakeLists.txt [new file with mode: 0644]
src/gromacs/mdlib/tests/shake.cpp [new file with mode: 0644]