| commit | 4e4d743fbf3f45f15606b7f2d102d799b05b0e7b | |
| author | Mark Abraham <mark.j.abraham@gmail.com> | |
| Tue, 21 Feb 2012 06:03:39 +0000 (21 17:03 +1100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Thu, 23 Feb 2012 01:56:15 +0000 (23 12:56 +1100) | ||
| tree | 72f72430ac82f41eec43dd4cb4b593edee7706e0 | treesnapshot (tar.gz zip) |
| parent | 75d7202c0eff3c829c783898d5f655d9844f6101 | commitdiff |
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
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 | diffblobblamehistory |