Project

General

Profile

Bug #1575

Eigenvalues not saved from gmx covar in GROMACS 5

Added by Steven Morgan almost 3 years ago. Updated over 2 years ago.

Status:
Closed
Priority:
Normal
Category:
analysis tools
Target version:
Affected version - extra info:
also 5.0
Affected version:
Difficulty:
uncategorized
Close

Description

When I issue the command gmx covar -f full.trr -s full.tpr -v -o -mwa (for eigenvalues), I get an empty eigenvalues.xvg. In GROMACS v4.5.5 I used to get the eigenvalues outputted, for the same data sets, same command (g_covar). It says it's writing the eigenvalues, but when I open the file there are no eigenvalues there, only the preamble for the xvg file, ending at @TYPE xy.

Associated revisions

Revision 0a27e96b (diff)
Added by Carsten Kutzner almost 3 years ago

Fixed output of eigenvalues in g_covar. Fixes #1575

Commit 972032bfb8cd38 introduced a bug that would lead to eigenvalues
only written to .xvg file if "-last" is explicitly stated on the
command line. Otherwise no eigenvalues would appear in the .xvg file.
The eigenvalues are written in a loop from '0' to 'end', but since
'end' is initialized with '-1', the loop would never be executed.
This patch moves the code that computes 'end' one block upwards
before the output to file.

Change-Id: I738c9dd77ff9e6e2daae89b6d2063755dfba88af

History

#1 Updated by Gerrit Code Review Bot almost 3 years ago

Gerrit received a related patchset '1' for Issue #1575.
Uploader: Carsten Kutzner ()
Change-Id: I738c9dd77ff9e6e2daae89b6d2063755dfba88af
Gerrit URL: https://gerrit.gromacs.org/3898

#2 Updated by Carsten Kutzner almost 3 years ago

  • Category set to analysis tools
  • Assignee set to Carsten Kutzner
  • Affected version - extra info set to also 5.0
  • Affected version changed from 5.0 to 4.6.6

#3 Updated by Mark Abraham over 2 years ago

  • Status changed from New to Closed
  • Target version set to 4.6.7

Also available in: Atom PDF