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Bug #893

g_rmsf group index instead of atom number in output

Added by Manuel Luitz over 7 years ago. Updated over 6 years ago.

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

The behaviour of g_rmsf output is weird. When selecting an arbitrary group of atoms for rmsf calculation, the resulting rmsf.xvg file contains in the first column the indices of the chosen group elements starting from one and not (as expected) the atom number indices. In my opinion the user expects the atom number which he can compare to the .gro file e.g. and no relative indices which he has to recalculate with the .ndx file to absolute atom numbers.

I implemented a small patch to provide the desired behaviour even though I now, that this could break some scripts of users who came to terms with g_rmsf.

Any comments? Probably I have overseen some crucial detail to give meaning to this behaviour of g_rmsf?

g_rmsf.patch (1.24 KB) g_rmsf.patch Manuel Luitz, 03/07/2012 05:18 PM

Associated revisions

Revision fce40f39 (diff)
Added by Manuel Luitz almost 7 years ago

Print out atom numbers in g_rmsf

Reasonable output of g_rmsf would be the atom numbers
and not the group indices.

Fixes #893

Change-Id: I16a8e25f1934ef40952f24ffd5ab835acabfff72

History

#1 Updated by Erik Lindahl over 6 years ago

  • Status changed from New to Closed

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