So youre basically looking to do a search match? What inputs do you put
into the software? Are these powder diffraction peaks? Laue?
On Wed, Nov 14, 2018, 9:18 AM Pavel Afonine 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 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 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 _______________________________________________
cctbxbb mailing list
[email protected]
http://phenix-online.org/mailman/listinfo/cctbxbb