Hi Ross
There's no way of outputting a selection of hkls; it's all or none.
You can however omit hkls at the start of the refinement; ie.
omit_hkls = And(H, K, Mod(L, 2));
omit_hkls = H > 10;
etc...
You can use this in an indirect manner to first refine using all hkls and
then in a subsequent refinement omit the unwanted hkls; ie:
tc INP_FILE "macro M_ {}"
copy INP_FILE.OUT INP_FILE.INP
tc INP_FILE "macro M_ { omit_hkls = H; iters 0 }"
etc...
where the macro M_ is placed at the str level; ie.
xdd...
str...
M_
Alternatively an actual program can be written to manipulate the output hkl
file; this should be trivial to do. I will for future reference however
consider outputting a selection of hkls.
Cheers
Alan
-----Original Message-----
From: Ross Williams [mailto:[EMAIL PROTECTED]
Sent: Thursday, 4 December 2008 7:41 PM
To: rietveld_l@ill.fr
Subject: macro's in TOPAS
Dear All,
I am trying to write a macro in TOPAS (version 4) to output the intensities
of specific reflections for each phase, for the purposes comparing multiple
structures of the same phase from the literature.
To date I have been able to achieve this by using the following macro which
output all the hkl's and the intensity of each, then I use a spreadsheet
package to sort my data appropriately, but this is cumbersome and I have
hundreds of structures I would like to examine.
macro out_specific_hkl_details(file)
{
phase_out file append load out_record out_fmt out_eqn
{
" %s" = Get(phase_name);
" %3.0f " = H;
" %3.0f " = K;
" %3.0f " = L;
" %11.5f \n " = I_after_scale_pks;
}
}
Ideally I would like to output:
Phase1Name I(hkl_1) I(hkl_2) I(hkl_3) I(hkl_4) I(hkl_5)
Phase2Name I(hkl_1) I(hkl_2) I(hkl_3) I(hkl_4) I(hkl_5)
Phase3Name I(hkl_1) I(hkl_2) I(hkl_3) I(hkl_4) I(hkl_5)
Phase4Name I(hkl_1) I(hkl_2) I(hkl_3) I(hkl_4) I(hkl_5)
The problem is I can't work out how to output parameters for specific hkl's,
can anyone help me?
Thanks,
Ross
+++++++++++++++++++++++++
Ross Williams
PhD Student
Centre for Materials Research
Department of Imaging and Applied Physics
Curtin University of Technology
GPO Box U1987 Perth WA 6845
Western Australia
Phone: +61 (0)8 9266 4219
Fax: +61 (0)8 9266 2377
Email: [EMAIL PROTECTED]
