| commit | 541e7d05da570755b263f5ada97215b96e61781c | |
| author | Erik Lindahl <erik@kth.se> | |
| Tue, 2 Jan 2018 10:55:31 +0000 (2 11:55 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Wed, 10 Jan 2018 09:51:31 +0000 (10 10:51 +0100) | ||
| tree | 27ab00866ef90a3f9aff70a2ee5dc1c9339d5a24 | treesnapshot (tar.gz zip) |
| parent | d7d9b85f9725f122eaca89dc14e09854a6e4f834 | commitdiff |
Improve pdb2gmx for nonstandard residue types
If explicit non-blank chain identifiers are set, it
will now be a hard error if the residue types in each
chain do not match. For blank chain ID we still need
to allow detection of non-chain parts, but this case
too now provides more explicit output information.
Fixes #2370.
Change-Id: Ic70f4d91fddd80a22e91eb1a0672a15838966a75
If explicit non-blank chain identifiers are set, it
will now be a hard error if the residue types in each
chain do not match. For blank chain ID we still need
to allow detection of non-chain parts, but this case
too now provides more explicit output information.
Fixes #2370.
Change-Id: Ic70f4d91fddd80a22e91eb1a0672a15838966a75
| src/gromacs/gmxpreprocess/pdb2gmx.cpp | diffblobblamehistory |