[phenixbb] scattering factors

[Goragot Wisedchaisri]

Hi Ralf,

Thanks for replying to me. I believe I have the 5 Gaussian approximation for the values of a1-a4, b1-b4, and c for electron scattering factors. I think this is the same format as in the International Table volume 4. I haven't been able to locate a library file in phenix directory so I presume that the information is incorporated into the codes or in cctbx.

George Wisedchaisri


On Tue, 20 Jul 2010, Ralf W. Grosse-Kunstleve wrote:

>> I have a file containing electron scattering factors for 300kV
>> EM that has been used successfully for refinement with CNS before
>> for electron diffraction data. How can I tell Phenix to use electron
>> scattering factors during refinement? I think currently Phenix has 4
>> choices for X-ray and neutron scattering factors but not for electron
>> scattering. Is there a good way to implement electron scattering
>> factors into phenix library?
>
> No, sorry. The underlying libraries support custom coefficients for
> the scattering factors (must be a Gaussian approximation), but there
> is no practical way for users to define them.
> I'll make this a priority for the next official phenix release.
> Ralf
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