Open roccomoretti opened 6 months ago
The changes look good to me. elegant fix to the problem. Was the 90 test done once?
Was the 90 test done once?
Yes. https://b3.graylab.jhu.edu/revision/rosetta:commits/20383
I noticed I didn't actually run the mp_f19_decoy_discrimination test on the server, so that's now queued as well: https://b3.graylab.jhu.edu/test/833171
@Rituparnasamanta Any further thoughts, or additional corrections/tests I should perform?
The mp_f19_decoy_discrimination scientific test has a hard failure. It's crashing with the following issue in the minimization routine of relax.
This PR pulls out the offending run/structure as an integration test.
Playing around with it, I figured out two things
-constrain_relax_to_start_coords true
flag is needed to show symptomsInserting a number of
std::isnan()
checks and trying to trace back the source indicates the problem wasMembraneGeometry::g_radius_gradient_dz()
, specifically where it did a(p.x()-xo)/std::abs(p.x()-xo))
, which results in a NaN if p.x() equals xo. We can rearrange this slightly, not only to avoid the NaN, but also to reduce the number of calculations needed. While I was at it, additional efficiency changes in MembraneGeometry were also made.