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Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
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Correcting x-ray scattering factors #12

Closed thamnos closed 7 years ago

thamnos commented 7 years ago

The file scatterfactors-xray-table did not contain the factors for x-ray scattering but for electron scattering (as was correctly stated in the file header). In this corrected version, many x-ray scattering factors have been copied by hand from the International Tables 20170711144633429.pdf As the values are identical to the scatterfactors-xray-table-SERENA, that file was removed.

As in the previous version, these values are valid for values of s up to 6.0A^{-1} and therefore Q=2pis up to approx 38A^{-1}.

We also transcribed the values for ions in the hope that sassena does not pick them up at the moment by mistake (e.g. through a too general regex).

thamnos commented 7 years ago

We've deleted the old (wrong) data for the minute. I will see if I can find a volunteer to type up the rest... That might take some time though.

stuartcampbell commented 7 years ago

Would it make sense to use something like https://github.com/scikit-beam/XrayDB instead ?

jmborr commented 7 years ago

@stuartcampbell to be honest I can't comment on this because I know very little of X-rays. Do you think users of BNL would be interested in using SASSENA to compare simulations to X-ray data?