Remove dependence of mdoutf_write_to_trajectory_files on global top
commitd18aabe6e21c87cb97173315aeac9a0d846efed7
authorPascal Merz <pascal.merz@colorado.edu>
Sat, 25 May 2019 06:02:52 +0000 (25 00:02 -0600)
committerMark Abraham <mark.j.abraham@gmail.com>
Sat, 25 May 2019 22:21:13 +0000 (26 00:21 +0200)
tree31a9f390cf24267e3f139fa9813f9bd0f8dc8bb9
parent66bf1a79103c711bd94f2557099af0b8f6577cb3
Remove dependence of mdoutf_write_to_trajectory_files on global top

mdoutf_write_to_trajectory_files is currently taking the full global
topology object as input, but uses only the number of atoms. Removing
this dependency simplifies some refactoring further down the road,
as the new state element can use this function without needing
access to the global topology.

Change-Id: I3ad39050bfd5d7bb0792f3b158bad0817907e029
src/gromacs/mdlib/mdoutf.cpp
src/gromacs/mdlib/mdoutf.h
src/gromacs/mdlib/trajectory_writing.cpp
src/gromacs/mdrun/minimize.cpp