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Bug #2120

gmx do_dssp scount.xvg labels a probability as percent when it is not

Added by Chris Neale almost 4 years ago. Updated almost 4 years ago.

Status:
Closed
Priority:
Low
Assignee:
Mark Abraham
Category:
analysis tools
Target version:
2016.3
Affected version - extra info:
Affected version:
5.1.2
Difficulty:
uncategorized
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Description

The -sc scount.xvg output from gmx do_dssp in gmx version 5.1.2 has a final line listing

# SS %   ...

when in fact the numbers sum to 1 and not 100. Since this has existed for a long time (see for example the pasted text from scount.xvg in https://redmine.gromacs.org/issues/683 ) it probably makes sense to stick with the probabilities byt change the comment from "# SS %" to "# SS prob."

Associated revisions

Revision 12e29c82 (diff)
Added by Mark Abraham almost 4 years ago

Corrected output of gmx do_dssp -sc

This code has always written a probability, and not a percentage, so
fixed the label. It still fits within the expected 8-character field.

Fixes #2120

Change-Id: Ic3256a3942b2f2375e9f4c0771bbe3afe682acf4

History

#1 Updated by Gerrit Code Review Bot almost 4 years ago

Gerrit received a related patchset '1' for Issue #2120.
Uploader: Mark Abraham ()
Change-Id: gromacs~release-2016~Ic3256a3942b2f2375e9f4c0771bbe3afe682acf4
Gerrit URL: https://gerrit.gromacs.org/6469

#2 Updated by Mark Abraham almost 4 years ago

  • Category set to analysis tools
  • Status changed from New to Fix uploaded
  • Assignee set to Mark Abraham
  • Target version set to 2016.3

Thanks for the report. I did something similar that honours the way things seem to be laid out to fit in 8-character width, so "pr." rather than "prob."

#3 Updated by Mark Abraham almost 4 years ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Mark Abraham almost 4 years ago

  • Status changed from Resolved to Closed

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