[gmx-developers] Small bug in current master

[Berk Hess]

Hi,

The empty line is printed in printBinaryInformation and the problem 
should be fixed there.
I didn't write this code, but I would suggest to add a suffix string to 
the settings, which should then be "#" for xvg (or "# ").

Cheers,
Berk

On 06/21/2015 05:24 PM, Justin Lemkul wrote:
>
> Hi Devs,
>
> I stumbled across a very subtle bug when running gmx bar.  The title 
> of the .xvg file causes read_xvg_legend() to report that there are no 
> usable data in the file.
>
> Compare this output from master (patched with Berk's intermolecular 
> bondeds code):
>
> # This file was created Fri Jun 19 23:49:56 2015
> # Created by:
> #      :-) GROMACS - gmx mdrun, VERSION 5.1-beta1-dev-20150616-bed7a9d 
> (-:
>
> # Executable: /home/jalemkul/software/gromacs/git-master-intermol/bin/gmx
> # Data prefix: /home/jalemkul/software/gromacs/git-master-intermol
> # Command line:
> #   gmx mdrun -deffnm prod_fep_0 -px pullx_prod_fep_0.xvg -pf 
> pullf_prod_fep_0.xvg -c safab1_prod_0.pdb -nt 16 -ntmpi 1 -ntomp 16
> # gmx mdrun is part of G R O M A C S:
> #
> # GROningen MAchine for Chemical Simulation
> #
>
> with this one from 5.0:
>
> # This file was created Sun Jun 21 10:59:51 2015
> # Created by:
> # GROMACS:      gmx mdrun, VERSION 5.0
> # Executable:   /opt/mackerell/apps/gromacs/5.0.0/bin/gmx
> # Library dir: /opt/mackerell/apps/gromacs/5.0.0/share/gromacs/top
> # Command line:
> #   gmx mdrun -deffnm prod_fep_0 -c safab1_prod_0.pdb -pf pullf_0.xvg 
> -px pullx_0.xvg -nt 16 -ntmpi 1 -ntomp 16
> # gmx is part of G R O M A C S:
> #
> # Georgetown Riga Oslo Madrid Amsterdam Chisinau Stockholm
> #
>
> The blank line after
>
> #      :-) GROMACS - gmx mdrun, VERSION 5.1-beta1-dev-20150616-bed7a9d 
> (-:
>
> causes parsing to fail and render gmx bar unable to find the data.  
> Adding a # to that line or removing it allows the program to run.
>
> -Justin
>