pdb2gmx chainsep is broken - Redmine #2577
In the course of developing tests for pdb2gmx -chainsep flag, I realized that this flag is currently broken. The tarballs for 2018.1 and 2018.2 are not affected.
After performing git bisect, the first bad commit is “Remove mols from gmx_mtop_t” commit:8dd3c9ae
(from redmine: issue id 2577, created on 2018-07-18 by ejjordan, closed on 2018-09-10)
- Revision 4ad3d382 by Joe Jordan on 2018-08-22T11:34:03Z:
Fix pdb2gmx -chainsep Fixes #2577 This patch makes readConfAndAtoms public and has pdb2gmx call it directly. Previously pdb2gmx called readConfAndTopology, which then called readConfAndAtoms and then tpx_make_chain_identifiers, the latter of which is suspected of being broken, as documented in the TODO added here. Change-Id: I1b47e1743f6accf77ae67d232eb2c815edcff970