[gmx-developers] next Gromacs release

[Erik Marklund]

I found a new bug while attempting to fix bug 334 and submitted a new 
bugzilla (http://bugzilla.gromacs.org/show_bug.cgi?id=428). I'm not 
entirely sure this is a bug, or the way it's intended, but the t_ilist 
contains strange things when the a tpr file is generated with position 
restraints. I can easily make a fix for this in gmx_hbond.c, but that's 
not how to mend broken things if the error really is in grompp.

To summarize, top->idef.il[F_POSRES] dereferences the wrong functypes. 
For my test system it dereferences LJ (SR):

  (gdb) p top->idef.il[44].iatoms[0]
  $31 = 0
...
  (gdb) p top->idef.functype[0]
  $36 = 31
  (gdb) p interaction_function[31].longname
  $37 = 0x5fa3ba "LJ (SR)"

Is this really the way it should be?

Erik

Rossen Apostolov skrev:
> To all developers,
>
> The new release of Gromacs is coming close. Before releasing the new 
> packages though, in the next couple of weeks until June 15:
>
> * everything in bugzilla should be cleared (David already started 
> exterminating :). If you see a bug that you can fix or help with, 
> please do so.
> * if there are still any known issues, please file a bug asap or send 
> a patch.
> * do not add any new features! Berk has some AmberFF stuff but apart 
> from that everything new should wait for the next release
> * make sure that everything compiles without warnings on all platforms 
> that you have access to
>
> Hopefully all that will be done by the 15th and have a bug-free summer:)
>
> Cheers,
> Rossen


-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/