VXRD: Comparison

[sabaronett]

VXRD comparison

• Build add'l page (route) for comparing the PXRD for two structures 720cc4e
• Add another load menu for the 2nd structure 720cc4e
• Add the additional shiftfield in this page (default=2.0) c6d3006
• Debug "missing 2nd file" issue 8b92166
• Verify comparison() route works 0aaa3bb
• Final verification of plot w/ similarity VXRD: Comparison #27 (comment)
• Add vertically-stacked JSmol w/ 2x2 grid (plot in lower-left) a02536f
• Create new branch "multicompare"
• Multi-upload comparison, see VXRD: Comparison #27 (comment)
  • Show dynamic list of structures from upload2, w/ 1st defaulted
  • Allow single selection of radio list to update JSmol2 and plotly comparison

Reference

• Comparison script: Similarity check for two structures #26 (comment)

[sabaronett]

@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.

[qzhu2017]

@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.

[qzhu2017]

@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]

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

[qzhu2017]

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

[sabaronett]

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]

From today's meeting: