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]





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