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Feature #609

suggestion to add titles to columns in g_principal output files

Added by Chris Neale almost 9 years ago. Updated about 5 years ago.

Status:
Closed
Priority:
Low
Assignee:
Erik Lindahl
Category:
analysis tools
Target version:
5.0
Difficulty:
uncategorized
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Description

Suggestion to add comments with titles for each column to axis1.dat axis2.dat axis3.dat and moi.dat out of g_principal.

See, for example, the following post that outlines how, without titles, the current output is counter-intuitive:

http://lists.gromacs.org/pipermail/gromacs.org_gmx-users/2010-November/055453.html

Related issues

Related to GROMACS - Bug #1441: g_principal - bug in output files axis{1,2,3}.datClosed02/19/2014

Associated revisions

Revision 97c3c3a9 (diff)
Added by Erik Lindahl about 5 years ago

Fixed the output format of g_principal

Gromacs-4.6 and earlier versions had the output transposed. This
patch fixes it such that paxisN.dat contains the x/y/z components
of the N:th prinicipal axis. The default file output names have
been changed to paxisN.dat to increase the probability that users
who rely on old scripts will need to read the help text and find
the changed format.

Fixes #1441, related to #609.

Change-Id: Ic1ed9370145d3389ae8f43c2a419765dabf3a66f

Revision c72006a0 (diff)
Added by Erik Lindahl about 5 years ago

Enable xvgr output and labels for g_principal

g_principal now writes proper xgr files instead of raw
data files, and the output has more explanatory axis
labels as well as legends for the data sets.

Fixes #609.

Change-Id: I1eb7914a25661734e6a95e70413194ef723f9635

History

#1 Updated by Rossen Apostolov almost 8 years ago

  • Description updated (diff)
  • Assignee changed from Erik Lindahl to David van der Spoel
  • Priority changed from Normal to Low
  • Target version changed from 4.0.7 to 4.5.6

#2 Updated by Erik Lindahl over 6 years ago

  • Target version changed from 4.5.6 to 5.0

#3 Updated by Erik Lindahl about 5 years ago

  • Tracker changed from Bug to Feature
  • Target version changed from 5.0 to 5.x

#4 Updated by Rossen Apostolov about 5 years ago

  • Description updated (diff)

#5 Updated by Rossen Apostolov about 5 years ago

  • Related to Bug #1441: g_principal - bug in output files axis{1,2,3}.dat added

#6 Updated by Rossen Apostolov about 5 years ago

  • Status changed from New to Feedback wanted

related patch in gerrit: https://gerrit.gromacs.org/#/c/3509/

#7 Updated by Gerrit Code Review Bot about 5 years ago

Gerrit received a related patchset '1' for Issue #609.
Uploader: Erik Lindahl ()
Change-Id: I1eb7914a25661734e6a95e70413194ef723f9635
Gerrit URL: https://gerrit.gromacs.org/3661

#8 Updated by Erik Lindahl about 5 years ago

  • Status changed from Feedback wanted to Fix uploaded

#9 Updated by Erik Lindahl about 5 years ago

  • Status changed from Fix uploaded to Resolved

#10 Updated by Erik Lindahl about 5 years ago

  • Status changed from Resolved to Closed

#11 Updated by Teemu Murtola about 5 years ago

  • Assignee changed from David van der Spoel to Erik Lindahl
  • Target version changed from 5.x to 5.0

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