Re: [cctbxbb] cctbx conventions

8 Oct 2018

      Hi,

f’’ is positive (c.f. the tables in henke_xxx.cpp and sasaki_xxx.cpp in build/cctbx/eltbx) and f + f’ + i f’’ is used (c.f. cctbx/xray/structure_factors_simple.h: this is not used in production code but all the more optimised production code shall give the same result at that simple implementation).

Best wishes,

Luc Bourhis
...
On 8 Oct 2018, at 16:32, [email protected]  wrote:
HI Folks,
Question from a colleague - any ideas?
Many thanks Graeme
Begin forwarded message:
From: "Bombardi, Alessandro (DLSLtd,RAL,SCI)" mailto:[email protected]>
Subject: cctbx conventions
Date: 8 October 2018 at 14:54:10 BST
To: "Winter, Graeme (DLSLtd,RAL,LSCI)" mailto:[email protected]>
Hi Graeme,
I am trying to understand the convention used by cctbx,
for the anomalous part of the atomic scattering factor.
Do you know if it is written as
f+f'+if'' with f'' >0
or with
f+f'-if'' with f'' >0
can you help me?
All the best,
Alessandro
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