isotopes added to pdfgui

[Pavol Juhas]

Hi all,

I just uploaded a new pre-release diffpy-1.0b.1309 to www.diffpy.org.
This version implements isotopes in pdfgui and pdffit2, where the
syntax is NucleonNumber-Symbol, for example "7-Li". There is an
exception for deuterium and tricium, which have symbols "D"
and "T". See the attached file for a complete list of available
isotopes.

The new release should also fix windows crash which occured on
running the temperature series example from the tutorial.

Cheers,

Pavol

[Pavol Juhas]

Small update - deuterium and tricium can now be specified also with
standard PDFgui isotope symbols "2-H" or "3-H". We will be releasing
for general public soon.

Pavol

[Robert Koch]

Hi Pavol,

I know this is an old post, but can CMI handle different isotopes in the structure objects? If so, could you share the syntax?

Thanks!

Rob

[Pavol Juhas]

On Tue, Sep 24, 2019 at 4:41 PM Robert Koch rkoc...@gmail.com wrote:
…

I know this is an old post, but can CMI handle different isotopes in
the structure objects? If so, could you share the syntax?

Hi Rob,

Yes, CMI can handle all isotope symbols known to PDFgui, more specifically
all isotopes provided in the nsftable.dat data file; just replace “2-He-4” with “4-He” etc.
This can be checked using

from diffpy.srreal.scatteringfactortable import SFTNeutron                                          
ntb = SFTNeutron()                                                                                  
ntb.lookup('4-He')

Note that you can define your own aliases for recognized isotopes, for example

ntb.setCustomAs('helium', 'He')
ntb.lookup('helium')

For PDF calculation you need to set the scatteringfactortable
component of PDFCalculator with a neutron one:

from diffpy.structure import loadStructure
from diffpy.srreal.pdfcalculator import PDFCalculator
stru = loadStructure('some.cif')
pdfc = PDFCalculator()
pdfc.scatteringfactortable = ntb
## also works
# pdfc.scatteringfactortable = "neutron"
r, g = pdfc(stru)

Hope this helps,

Pavol

[Peter Metz]

I think you canv look up currently supported isotopes in the neutron scattering table

from diffpy.srreal.scatteringfactortable import SFTXray, SFTNeutron

-Peter

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[Robert Koch]

Got it working, thanks Peter and Pavol!

Rob

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