Opened 7 years ago

Closed 7 years ago

#1334 closed defect (fixed)

Atom.aniso_u6 values in wrong order

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

Description

According to the docstring they should be in the same order as in the PDB file (which would certainly be ideal): (u11, u22, u33, u12, u13, u23). Directly comparing the result in ChimeraX against the matching PDB ANISOU record, it's currently (u11, u12, u13, u22, u23, u33).

Change History (4)

comment:1 by Tom Goddard, 7 years ago

Owner: changed from Tom Goddard to Eric Pettersen

Eric handles atomic data structures. Reassigning to him.

comment:2 by Tristan Croll, 7 years ago

Some weirdness here. I haven't changed anything, but after loading a different PDB file of the same structure the aniso_u6 values are now correctly ordered (again, directly comparing the output in the ChimeraX shell vs. the corresponding line in the PDB file).

comment:3 by Eric Pettersen, 7 years ago

Status: assigned → accepted

comment:4 by Eric Pettersen, 7 years ago

Resolution: → fixed
Status: accepted → closed

Not sure why the PDB uses the order it does, but nonetheless changed the Python layer to use that ordering. The C++ layer still uses row-major order.

--Eric

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