Opened 6 years ago

Closed 6 years ago

#2327 closed defect (fixed)

mmCIF: aniso_u values written in wrong order

Reported by: Tristan Croll Owned by: Greg Couch
Priority: major Milestone:
Component: Input/Output Version:
Keywords: Cc: Eric Pettersen
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

If m is my starting model, and m2 is the same model after writing to mmCIF and reloading:

m.atoms[0].aniso_u6
  array([1.2903000116348267, 0.3165999948978424, 0.1005999967455864, 1.5428999662399292, 1.395799994468689, -0.23100000619888306])

m2.atoms[0].aniso_u6
  array([1.2903499603271484, 1.5428800582885742, 1.3958200216293335, 0.31661999225616455, -0.2310200035572052, 0.10063000023365021])

Change History (2)

comment:1 by Eric Pettersen, 6 years ago

Component: Unassigned → Input/Output

comment:2 by Greg Couch, 6 years ago

Cc: Eric Pettersen added
Resolution: → fixed
Status: assigned → closed

This broke on October 1 2018 with the commit that: "change Python layer so that aniso_u6 uses the PDB/mmCIF ordering of the values (C++ layer still uses row major order)".

So the fix is to relabel the columns in the PDB/mmCIF ordering.

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