「view this page in B3 βῆτα server」

Revisions №59099

branch: master 「№59099」
Commited by: Rocco Moretti
GitHub commit link: 「98ed36c23174cf1b」 「№1789」
Difference from previous tested commit:  code diff
Commit date: 2016-11-25 12:41:42

Merge pull request #1789 from RosettaCommons/roccomoretti/fill_missing_atoms_A Fill missing atoms updates/fixes Some code improvements to fill_missing_atoms to allow it to build atoms in situations where it normally wouldn't. Basically, add "fall back" logic such that we can build atoms by going up/across the ICOOR tree, not just down it. (This is code that originally comes from the drug design branch, but extended/improved as a result the ChemicalXRW.) This involved some changes/fixes in how inter-residue AtomICoor are handled. This touches widely used code, and a large number of integration test changes due to optimization-based trajectory changes are expected. The fact that these stem from insignificant numeric differences (or dangling inter-residue connections) was tracked/confirmed locally with debug-mode integration tests. Additionally, there's a fair amount of cosmetic changes in tracer output. This is the first part of a two-part pull request, which is being split in half to isolate integration test changes. Changes to Conformation::fill_missing_atoms() are forthcoming, after this one clears the test server.