| commit | 57b3e3d91372dce1761a8418880ff7922afd8306 | |
| author | Berk Hess <hess@kth.se> | |
| Sat, 13 Apr 2019 10:00:06 +0000 (13 12:00 +0200) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Thu, 18 Apr 2019 08:57:55 +0000 (18 10:57 +0200) | ||
| tree | 077799c4c6be8e8691a291dfd192f9a6ec21fdfa | treesnapshot (tar.gz zip) |
| parent | fe993a1e5c342ff482ac9d7e4fb24a40e2cc3654 | commitdiff |
Fix pdb-related issues
In editconf, if a PDB input was read, chain IDs are known, and should
be written if the output is also PDB. This now works again, after
being broken in commit 8dd3c9ae88004054b3.
This required adding missing tpr support to readConfAndAtoms(), which
also fixes that pdb2gmx, insert-molecules, and solvate could not read
tpr files. Those are the only tools that directly or indirectly called
readConfAndAtoms with a .tpr file.
Fix in master also closes memory leaks.
Refs #2900
Change-Id: I883777be945023a7e69260b22e76df54477828ee
In editconf, if a PDB input was read, chain IDs are known, and should
be written if the output is also PDB. This now works again, after
being broken in commit 8dd3c9ae88004054b3.
This required adding missing tpr support to readConfAndAtoms(), which
also fixes that pdb2gmx, insert-molecules, and solvate could not read
tpr files. Those are the only tools that directly or indirectly called
readConfAndAtoms with a .tpr file.
Fix in master also closes memory leaks.
Refs #2900
Change-Id: I883777be945023a7e69260b22e76df54477828ee
| src/gromacs/fileio/confio.cpp | diffblobblamehistory | |
| src/gromacs/gmxpreprocess/editconf.cpp | diffblobblamehistory |