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mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments
MIT License
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Determine form factors from Cromer Mann tables #48

Closed rmatsum836 closed 3 years ago

rmatsum836 commented 3 years ago

This PR addresses #1 to evaluate the form factors. Currently, I added a dependency for the package periodic table (https://periodictable.readthedocs.io/en/latest/api/cromermann.html) to get the form factors from cromer-mann tables.

Attached is the current agreement with TRAVIS. The agreement is better than before when using the atomic number, but still isn't perfect. This is due to slight differences in cromer-mann coefficients between periodic table and TRAVIS. I may have to manually input these coefficients to reach complete agreement with TRAVIS.

rmatsum836 commented 3 years ago

sq

rmatsum836 commented 3 years ago

Might be useful: https://www.classe.cornell.edu/~dms79/x-rays/f0_CromerMann.txt