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(parent: 75d7202) | patch
Fix pdb2gmx -cmap in corner cases
authorMark Abraham <mark.j.abraham@gmail.com>
Tue, 21 Feb 2012 06:03:39 +0000 (17:03 +1100)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 23 Feb 2012 01:56:15 +0000 (12:56 +1100)
commit4e4d743fbf3f45f15606b7f2d102d799b05b0e7b
tree72f72430ac82f41eec43dd4cb4b593edee7706e0tree | snapshot
parent75d7202c0eff3c829c783898d5f655d9844f6101commit | diff
Fix pdb2gmx -cmap in corner cases

CMAP torsions are only generated when the atoms are from the same chain
(pdb2gmx -merge allows multiple chains to be present in the
moleculetype), and their residues are in residuetypes.dat as
"Protein".

Fixes #800, #885

Change-Id: Idc4f9a867beedc0be6a4c153606c0731eec86f5f
src/kernel/pdb2top.c diff | blob | history
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