Just a small note:
the places like, e.g., this
+ fprintf(stdout,
+ " REMDTRAJ: WARNING: Replica# found lower than file
specified with trajin!\n");
+ fprintf(stdout, " (Found %s)\n",repFilename);
+ fprintf(stdout, " trajin <file> remdtraj requires
lowest # replica!\n");
would look cleaner if done as follows:
puts(" REMDTRAJ: WARNING: Replica# found lower than file specified with
trajin!\n"
" (Found");
puts(repFilename);
puts(")\n trajin <file> remdtraj requires lowest # replica!\n");
In other words, there is no need to use (f)printf if no format conversion
is needed (C compiler simply cannot optimize such things out).
On Fri, August 29, 2008 12:04, Daniel Roe wrote:
> 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 - 06:08:03 PDT
