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support sratio and rcut in cmi #54

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dragonyanglong opened this issue Apr 25, 2021 · 0 comments
Open

support sratio and rcut in cmi #54

dragonyanglong opened this issue Apr 25, 2021 · 0 comments
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@dragonyanglong
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In diffpy-cmi, there is no sratio and rcut functions available.

Sigma_ij = sqrt( sigma_isigma_j + f(delta1) + f(delta2) )
Sigma_ij is the width of the peak jointing atom i and atom j. Sigma_i is the adp of atom i.
If r_ij < rcut:
sigma_ij -> sigma_ij
sratio
Ex: if rcut = 4.0, peak 3.95 A then we expand it via sratio so it gets to 4.1A.

@dragonyanglong dragonyanglong changed the title support sratio and rcut in pdfgui2 support sratio and rcut Nov 28, 2021
@dragonyanglong dragonyanglong changed the title support sratio and rcut support sratio and rcut in cmi Nov 28, 2021
@sbillinge sbillinge added this to the v3.2.0 milestone Dec 16, 2024
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