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Bug #1859

make_ndx does not work

Added by David van der Spoel over 3 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Normal
Category:
preprocessing (pdb2gmx,grompp)
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Using either of the 'a' or 'r' or 't' options do not work anymore in the master version of make_ndx.
This could be related to a patch removing the NOTSET construct from legacyheaders/types.

gmx make_ndx -f conf.pdb << EOF
a H
EOF

reproduces the problem.

conf.pdb (4.25 KB) conf.pdb David van der Spoel, 11/24/2015 02:16 PM

Associated revisions

Revision de9f5bbe (diff)
Added by David van der Spoel over 3 years ago

Fixes newly introduced bug in make_ndx.

After cleanup removing "NOTSET" from general include files a bug
was introduced in make_ndx not being able to generate groups
based on atom name, residue name or atom type.

Fixes #1859

Change-Id: I5ccca69ca31ae9d53f7473bcd9e6864db9a66fc8

History

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

Gerrit received a related patchset '1' for Issue #1859.
Uploader: David van der Spoel ()
Change-Id: I5ccca69ca31ae9d53f7473bcd9e6864db9a66fc8
Gerrit URL: https://gerrit.gromacs.org/5375

#2 Updated by David van der Spoel over 3 years ago

  • Status changed from New to Resolved

#3 Updated by Mark Abraham over 3 years ago

  • Status changed from Resolved to Closed

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