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Bug #1914

Incorrect gmx analyze -ac -nonormalize

Added by Berk Hess over 3 years ago. Updated over 3 years ago.

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

The gmx analyze -ac output is correct, but with -nonormalize it's orders of magnitude too small. It's still correct in 5.0

Associated revisions

Revision 16142e23 (diff)
Added by Berk Hess over 3 years ago

Fix non-normalization of FFT autocorr

The function many_auto_correl incorrectly divided by the number of
data points, leading to incorrect absolute values of autocorrelation
functions, as e.g. out by gmx analyze -ac -nonormalize.
Also simplified the FFT size calculation.

Added a test for -nonormalize functionality.

Fixes #1914.

Change-Id: If0961c91d6e0a78f88e4390ce55b2a56143dd5e5

History

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

Gerrit received a related patchset '1' for Issue #1914.
Uploader: Berk Hess ()
Change-Id: If0961c91d6e0a78f88e4390ce55b2a56143dd5e5
Gerrit URL: https://gerrit.gromacs.org/5720

#2 Updated by Berk Hess over 3 years ago

  • Status changed from New to Resolved

#3 Updated by Erik Lindahl over 3 years ago

  • Status changed from Resolved to Closed

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