Opened 6 years ago

Closed 6 years ago

Last modified 6 years ago

#2679 closed defect (fixed)

Rotamers wrong for moved structures

Reported by: j.r.lewandowski@… Owned by: Eric Pettersen
Priority: normal Milestone:
Component: Structure Editing Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        Windows-10-10.0.17763
ChimeraX Version: 0.91 (2019-12-11)
Description
Occasionally, I get a strange behaviour with the Rotamers tool. I think it happens to molecules that I have moved using Translate Selected tool. When I select the different rotamers the side chain is placed in the position for where, I am pretty sure, the original residue was instead of the translated coordinates. As a result I get a rotamer with, e.g. 10 A CA-CB bond and the side chain far away from the molecule (see example on the attached image). I tested by moving the molecule a few times and changing the rotamer. Indeed, where the side chain is relative to the molecule (and CA-CB bond length) depends on how far I am from the original coordinates.

OpenGL version: 3.3.0 NVIDIA 418.91
OpenGL renderer: GeForce RTX 2080 Ti/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
File attachment: rotamer.png

rotamer.png

Attachments (1)

rotamer.png (61.6 KB ) - added by j.r.lewandowski@… 6 years ago.
Added by email2trac

Download all attachments as: .zip

Change History (4)

by j.r.lewandowski@…, 6 years ago

Attachment: rotamer.png added

Added by email2trac

comment:1 by Eric Pettersen, 6 years ago

Owner: set to Eric Pettersen
Platform: all
Project: ChimeraX
Status: newaccepted

Hi Jozef,

Thanks for reporting the problem. I guess I didn't test Rotamers on models with non-identity transformation matrices. Will investigate.

--Eric

comment:2 by Eric Pettersen, 6 years ago

Resolution: fixed
Status: acceptedclosed

Okay, fixed now. Will be in tonight's build.

--Eric

comment:3 by Eric Pettersen, 6 years ago

Component: UnassignedStructure Editing
Summary: ChimeraX bug report submissionRotamers wrong for moved structures
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