Fixing a bug that can cause full atom only Docking to ignore constraints.
Two integration tests change as a result of caching the constraints to
the pose before converting it to the full atom representation. These
tests are:
1) docking_distance_constraints
2) docking_site_constraints
The scores and final coordinates of the decoys that are produced by
these tests remain unchanged.
I observed changes in two matcher tests that resulted from swapping HIS
with HIS_D. This is a weird things that seems to occur sporadically (at
least on my system), and it is unlikely that these tests will change on
the test server. I wonder if there is anything we can do about that
because it's not great to ignore changing integration tests.
Big thanks to BK for discovering and reporting this bug.