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Bug #1052

g_hbond -dist -ang outputs

Added by Cara Kreck over 6 years ago. Updated over 6 years ago.

Status:
Closed
Priority:
Low
Assignee:
Category:
analysis tools
Target version:
Affected version - extra info:
4-4.5.5
Affected version:
Difficulty:
uncategorized
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Description

There is a significant difference in the length distribution plots (-dist) produced by version 3.3.3 and all of the 4 family, including 4.5.5. This difference is really just a problem with the .xvg legends.

In 3.3.3 the distance distribution values were calculated for "Hydrogen - Acceptor Distance (nm)" and this description is still provided in the legend for 4.5.5, even though the values calculated now are actually "Donor - Acceptor Distance (nm)" and should be labelled as such. If you use -noda in 4.5.5 it will give you an identical distribution to 3.3.3.

Both versions also have the angle distribution plots (-ang) labelled wrongly with "Donor - Hydrogen - Acceptor Angle" instead of "Hydrogen - Donor - Acceptor Angle".

This obviously isn't an urgent issue, but an easily fixed one.

Associated revisions

Revision cb4a6904 (diff)
Added by Erik Marklund over 6 years ago

Fixed labelling of g_hbond plots

Hydrogen-bond angle and distance distribution plots are now correctly
labelled.

This commit fixes #1052

Change-Id: Iadcc9c64b70de4a8c55b15d997b0c2ebd5a6db08

History

#1 Updated by Cara Kreck over 6 years ago

I'm not sure if I somehow accidentally assigned David to this, or if it just happened automatically. I don't know how to un-assign him though.

#2 Updated by Justin Lemkul over 6 years ago

  • Assignee deleted (David van der Spoel)
  • Target version changed from 4.5.6 to 4.6

David is the default assignee for anything related to analysis tools. I have de-selected David and added Erik as a watcher for this issue in case he wants to address it. Target version reset for 4.6, as it may get fixed in the course of beta development, but I don't know what the official policies will be (bugs vs. features), especially since this is a rather trivial thing to get wrapped up.

#3 Updated by Erik Marklund over 6 years ago

  • Assignee set to Erik Marklund

I'm on it.

#4 Updated by Erik Marklund over 6 years ago

  • Status changed from New to Closed
  • % Done changed from 0 to 100

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