Bjoern Olausson

cattraj

Details

Created on Wednesday, 27 April 2011 19:33

After reading a request on the NAMD mailinglist for a tool which works simmilar to "CatDCD" but on NAMD "Collective Variable-based Calculations (colvars)" trajectories I ramped up my little python script to make it usable by other.

ONE NOTE:
The first trajectory contains frame zero which my script considers. So the first trajectory always has one more frame then the consecutive trajectory files for my script.
All other trajectory files from consecutive runs repeat the last frame of the previous run which my file strips.
So if your runs have 100 frames the colvar trajectories will have 101 frames. In the first trajectory contains frame 0 to 100. This additional frame here is frame 0.
The second trajectory contains the frames 100 to 201. The additional frame here is frame 100 which is a "carry-over" from the first trajectory.

Coding style is "Get it done" - so don't complain, submitt patches ;-)

Download cattraj.py v1.0 here.