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Bug #1357

genrestr ignores -disre_up2 input

Added by Chris Neale about 4 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Low
Category:
-
Target version:
-
Affected version - extra info:
4.6.3 and 4.6.1
Affected version:
Difficulty:
uncategorized
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Description

Regardless of what value I pass to -disre_up2 , genrestr always uses a value of 1.0 (gmx version 4.6.1 and 4.6.3).

In src/tools/gmx_genpr.c

line 227 is:

                        fprintf(out, "%5d %5d %1d %5d %10d %10g %10g %10g %10g\n",
                                ind_grp[i]+1, ind_grp[j]+1, 1, k, 1,
                                lo, hi, hi+1, 1.0);

but I think it should be:

                        fprintf(out, "%5d %5d %1d %5d %10d %10g %10g %10g %10g\n",
                                ind_grp[i]+1, ind_grp[j]+1, 1, k, 1,
                                lo, hi, hi+disre_up2, 1.0);

Associated revisions

Revision 740ec2f3 (diff)
Added by Erik Lindahl over 3 years ago

Make sure genrestr uses the disre_up2 parameter

Previously, a constant value of 1.0 was used instead of the
margin read from the command line.

Fixes #1357.

Change-Id: I65ef225159e7b6ef818c71d062b619e78fa7ea22

History

#1 Updated by David van der Spoel about 4 years ago

  • Assignee set to David van der Spoel

#2 Updated by Gerrit Code Review Bot over 3 years ago

Gerrit received a related patchset '1' for Issue #1357.
Uploader: Erik Lindahl ()
Change-Id: I65ef225159e7b6ef818c71d062b619e78fa7ea22
Gerrit URL: https://gerrit.gromacs.org/3578

#3 Updated by Erik Lindahl over 3 years ago

  • Status changed from New to Fix uploaded

#4 Updated by Erik Lindahl over 3 years ago

  • Status changed from Fix uploaded to Resolved
  • % Done changed from 0 to 100

#5 Updated by Erik Lindahl over 3 years ago

  • Status changed from Resolved to Closed

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