gmx traj needs reform - Redmine #2133
gmx traj does too many things that conflict with each other.
The xvg written by -av and -ax does not describe the Y axis adequately.
The implementations of things like -av and -cv are conflated to the point that you can’t dump the average velocities of a group per frame to .xvg unless you provide a topology (because you need that for implementing -cv). Same for -af and -cf.
There should not be a distinct implementation of PBC handling in remove_jum
The -vd option should probably not roll its own histogram implementation
(from redmine: issue id 2133, created on 2017-03-07 by mark.j.abraham)
- Changesets:
- Revision a2d8c56c by Mark Abraham on 2017-03-07T13:01:58Z:
Fix minor issues in gmx traj -av -af
Made the description of the xvg y-axis more useful. Also works for
option -af.
Refs #2133
Change-Id: If3796ddbd9841fc442b765afab9ad249954f9316