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Computational Crystallography Toolbox
https://cci.lbl.gov/docs/cctbx
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Undowser2 #988

Closed russell-taylor closed 5 months ago

russell-taylor commented 5 months ago

The major change is a modification to probe2 and the mmtbx.probe libraries so that they avoid collisions between atoms in incompatible conformations.

This problem was found while adding a new undowser2_validation.py script that uses the new probe and reduce to do its thing.

russell-taylor commented 5 months ago

@bkpoon Nope... it is still stuck. How do I get it unstuck? Thanks!

russell-taylor commented 5 months ago

@bkpoon Well, it is working now. Thanks if you fixed it!

russell-taylor commented 5 months ago

Wow, it looks like we're still requiring C++98. Okay, will use old-school initializers.