Hello all,
I've recently been working a lot on the ptraj code and I have noticed
a few bugs, so I've created a patch for it. The code passes all of the
ptraj tests and I've done what testing I can, but I would greatly
appreciate it if anyone would give this a spin and make sure I haven't
broken anything. Here is a summary of what the patch does:
1) Ptraj did not correctly open netcdf files.
2) Ptraj misidentified Amber REMD restarts as trajectories.
3) io.c contained duplicate code in openFile() that resulted in
strange behavior for bzipped files.
4) gzipped amber remd trajectories are now handled correctly.
5) remd trajectories can now have numerical extensions of arbitrary
width, not just %03i.
6) Better error checking and more informative error messages for remd traj code.
If anyone would like more details about the various fixes let me know.
-Dan
--
Daniel R. Roe, Ph.D.
Research Chemist
National Institute of Standards and Technology
100 Bureau Drive, Stop 8443
Gaithersburg, MD 20899-8443
(301) 975-8741
Received on Sun Aug 31 2008 - 06:07:56 PDT
