Hi Dan,
This is excellent. It all seems to work for me. I have checked your changes
in to the Amber 11 tree.
Do we want a patch for AmberTools 1.2 or just wait for 1.3 to come out?
All the best
Ross
> -----Original Message-----
> From: owner-amber-developers.scripps.edu [mailto:owner-amber-
> developers.scripps.edu] On Behalf Of Daniel Roe
> Sent: Friday, August 29, 2008 9:04 AM
> To: amber-developers.scripps.edu
> Subject: amber-developers: Ptraj Patch for Ambertools 1.2 (beta)
>
> 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 Sep 07 2008 - 06:07:55 PDT
