URL:
<http://gna.org/bugs/?22502>
Summary: Geometric prolate diffusion representation does not
align with axis in PDB
Project: relax
Submitted by: mab
Submitted on: Thu 21 Aug 2014 03:59:51 PM UTC
Category: relax's source code
Specific analysis category: Model-free analysis
Priority: 5 - Normal
Severity: 3 - Normal
Status: None
Assigned to: None
Originator Name:
Originator Email:
Open/Closed: Open
Release: Repository: trunk
Discussion Lock: Any
Operating System: 64-bit GNU/Linux
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Details:
When creating a PDB representation of the diffusion tensor with
structure.create_diff_tensor, the resulting PDB contains a geometric object
wich represents the rotational diffusion tensor inferred from the relaxation
data.
In case of the spheroidal or ellipsoid diffusion tensors, the diffusion axes
are drawn seperately and aligned to the structure as well as to the tensor
object.
Except when it doesn't: for all except for the prolate diffusion tensor the
PDB is correctly rendered. The prolate PDB has the axis aligned to the long
axis of the molecule, but pointing somewhere into space and not aligned to the
long axis of the prolate spheroid object.
Please see if you can reproduce this, if not I can send you an results file in
private.
Please see the attached rendering for clarification.
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File Attachments:
-------------------------------------------------------
Date: Thu 21 Aug 2014 03:59:51 PM UTC Name: example_prolate.png Size: 166kB
By: mab
<http://gna.org/bugs/download.php?file_id=21789>
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<http://gna.org/bugs/?22502>
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[bug #22502] Geometric prolate diffusion representation does not align with axis in PDB