Rmove dependency on Constraints object from compute_globals(...)
authorArtem Zhmurov <zhmurov@gmail.com>
Fri, 29 Jan 2021 18:37:07 +0000 (18:37 +0000)
committerPascal Merz <pascal.merz@me.com>
Fri, 29 Jan 2021 18:37:07 +0000 (18:37 +0000)
commit6cc60ffcd3d2af71a6a3ce5a5acbd69c4c3d67f0
treecb826a8a02eb9371037d8011912b3a3ead0ea993
parentd78c9efb838d5881c0d420f8d2bb0506687cb41e
Rmove dependency on Constraints object from compute_globals(...)

Compute globals only uses RMSD data from constraints. This replaces
the Constraints object by the optional argument with RMSD data in
compute_globals(...) function signature.

Refs. #3754
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdlib/md_support.h
src/gromacs/mdlib/stat.cpp
src/gromacs/mdlib/stat.h
src/gromacs/mdlib/update_vv.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdrun/mimic.cpp
src/gromacs/mdrun/minimize.cpp
src/gromacs/mdrun/rerun.cpp
src/gromacs/modularsimulator/computeglobalselement.cpp