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append str peak multiplicites, 2Th, and F^2 to input file?
rowlesmr #1
Member since Oct 2011 · 199 posts
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Subject: append str peak multiplicites, 2Th, and F^2 to input file?
Is there a way to append peak positions, multiplicities, and structure factors of a str to the input file? and also assign prm names to those values? I would like to use these values in further calculations in the input file.

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Also, is there a way to assign prm names to peak positions and multiplicities in the peak listing for an hkl_Is phase? I would also like to use those values in further calculations.


Matthew
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Matthew
This post was edited on 2019-06-18, 06:17 by rowlesmr.
AlanCoelho #2
Member since Aug 2011 · 288 posts
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From a str phase you can output structure factor details using macros such as:

Out_re_im_hkl
Out_F2_Details
Out_Single_Crystal_Details
Out_A01_A11_B01_B11
etc...

The reserved parameter names of A01, A11, B01 and B11 are important, see the technical reference.

You can assign a parmater name to any of those value. You can use the structures factor in a hkl_Is phase and assign a name to it there.


cheers
alan
AlanCoelho #3
Member since Aug 2011 · 288 posts
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Related to your question is th keyword I_parameter_names_have_hkl int which can assign names to intensities of a hkl_Is phase.
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