rowlesmr
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.
.
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
alancoelho
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
Related to your question is th keyword I_parameter_names_have_hkl int which can assign names to intensities of a hkl_Is phase.