Feature #609
suggestion to add titles to columns in g_principal output files
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
Associated revisions
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 9 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 7 years ago
- Target version changed from 4.5.6 to 5.0
#3 Updated by Erik Lindahl about 6 years ago
- Tracker changed from Bug to Feature
- Target version changed from 5.0 to 5.x
#4 Updated by Rossen Apostolov about 6 years ago
- Description updated (diff)
#5 Updated by Rossen Apostolov about 6 years ago
- Related to Bug #1441: g_principal - bug in output files axis{1,2,3}.dat added
#6 Updated by Rossen Apostolov about 6 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 6 years ago
Gerrit received a related patchset '1' for Issue #609.
Uploader: Erik Lindahl (erik@kth.se)
Change-Id: I1eb7914a25661734e6a95e70413194ef723f9635
Gerrit URL: https://gerrit.gromacs.org/3661
#8 Updated by Erik Lindahl about 6 years ago
- Status changed from Feedback wanted to Fix uploaded
#9 Updated by Erik Lindahl about 6 years ago
- Status changed from Fix uploaded to Resolved
#10 Updated by Erik Lindahl about 6 years ago
- Status changed from Resolved to Closed
#11 Updated by Teemu Murtola almost 6 years ago
- Assignee changed from David van der Spoel to Erik Lindahl
- Target version changed from 5.x to 5.0
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