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qzhu2017 / XRD

X-ray diffraction calculations
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VXRD: Comparison #27

Open sabaronett opened 4 years ago

sabaronett commented 4 years ago

VXRD comparison

Reference

sabaronett commented 4 years ago

@qzhu2017 Everything should be working now as of the latest commits. I tried to recreate the conditions of your example in #26 in the screenshot below. Some of the peaks look different and the "similarity" is 0.00, but I'm not sure if that has to do with the inputs and/or similarity function.

Anyway, I encourage you to play around with it, and I'll leave the issue open for now until you can verify it's working as expected.

screenshot
qzhu2017 commented 4 years ago

@sabaronett @sayred1

I think you did everything right. The trick is to adjust the FWHM. I tried the following setup (FWHM=1.0), it gives S=0.825.

image
qzhu2017 commented 4 years ago

@sayred1 I suspect the shift value does not work as it is supposed to. I adjust it from 0.1 to 2. The results does not change at all.

qzhu2017 commented 4 years ago

@sayred1 This should be some problem easy to fix. Please let me know if you get it done soon!

qzhu2017 commented 4 years ago

@sabaronett The results seems to be good now after my commit 58dc94c

sabaronett commented 4 years ago

Great! Thanks. I'm going to close this issue for now. Feel free to reopen it if anything changes or you want to add anything.

sabaronett commented 4 years ago

From today's meeting: IMG_20200305_133350