Perhaps someone can reply Wen..
Pavel
-------- Forwarded Message --------
Subject: Re: indexing diffraction pattern
Date: Sat, 10 Nov 2018 09:30:53 -0500
From: Wen Jiang
To: Pavel Afonine
Pavel,
Sorry for insufficient details. The scenario is that I have a numpy 2D
array of float values that represents an image of "diffraction pattern"
(generated by an image processing operation, not actual X-ray
diffraction). I need to determine the peak positions and then find a 2D
lattice (two 2D vectors) going through these peaks. I have my own simple
functions that can detect the peaks and find a 2-D lattice to cross the
peaks but it often fails when the "diffraction pattern" is not very
clean. Thus, I want to find a more robust method that works well when
the peaks are relatively weak, not very sharp, and when there are some
spurious peaks off the lattice. I think these tasks are exactly what
cctbx has solved for indexing X-ray diffraction images.
Hope that these explanations help clarify the problem.
Thanks,
Wen
Prof. Wen Jiang
Department of Biological Sciences
Department of Chemistry (Courtesy)
Scientific Director, Purdue Cryo-EM Facility
Purdue University
Hockmeyer Hall of Structural Biology
240 S. Martin Jischke Drive
West Lafayette, IN 47907
http://jiang.bio.purdue.edu
On Sat, Nov 10, 2018 at 8:03 AM Pavel Afonine mailto:[email protected]> wrote:
Hi Wen,
I'm not sure I fully understand your question... You say a function
that takes a numpy array.. Array of what?
Then, "a list of diffraction spots" -- these are measured in
diffraction experiment.
If you could provide more details as to what you are trying to do as
well as what exactly the inputs are then I will do my best to see
how to do this in CCTBX or forward your questions to CCTBX mailing
list so that others can comment.
All the best,
Pavel
On 11/10/18 03:56, Wen Jiang wrote:
Hi Pavel,
I am looking for a function that takes a numpy array and returns a
list of diffraction spots and lattice vectors. I think
cctbx should have such a function but I am not familiar with it.
Can you point me in the right direction?
Thanks,
Wen
Prof. Wen Jiang
Department of Biological Sciences
Department of Chemistry (Courtesy)
Scientific Director, Purdue Cryo-EM Facility
Purdue University
Hockmeyer Hall of Structural Biology
240 S. Martin Jischke Drive
West Lafayette, IN 47907
http://jiang.bio.purdue.edu
