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nelse003 / exhaustive_search

Testing exhaustive search algorithms for crystallographic occupancy refinement and surrounding problems
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Select occupancy code errors with higher number of consitent altlocs #16

Closed nelse003 closed 6 years ago

nelse003 commented 6 years ago

Write a way to strip the coinicdent altlocs down to the largest coincident altocs, and put into process_refined_pdb_bound_ground_states(pdb, params=master_phil.extract())

nelse003 commented 6 years ago

Now testing on NUDT22A code. This bug was intorduced more by incorrect data: adding waters to a merged refine.pdb, ratehr than to the ground state. The solution wirtten remains in the code, as it appears to be just as robust, using get_largest_coincident(), but if failures are introduced, may be worth reverting. Relevant commit: 3ed9ae33bda6039c7898e4178871355384be764c