[SOLVED]creating hkl list file

ahhill

Dear all.

Is there a way to output all the hkl details for all phases into one file at once, with the phase number indicated in a column?

I have looked carefully at the Create_hklm_d_Th2_Ip_file macro (in topas.inc) and can't quite get it to do what I exactly want with tweaking.

macro Create_hklm_d_Th2_Ip_file(file, wI)
{
   phase_out file load out_record out_fmt out_eqn
   {
       "%3.0f" = H;
      " %3.0f" = K;
      " %3.0f" = L;
      " %3.0f" = M;
      " %11.5f"   = D_spacing;
      " %11.5f"   = 2 Rad Th;
      " %11.5f\n" = wI;
   }

What is wI?

Ideally I would like something like this:

			phase_out hkls.ascii append load out_record out_fmt out_eqn
	 {
	    " %3.0f" = H;
	    " %3.0f" = K;
	    " %3.0f" = L;
	    " %3.0f" = M;
	    " %11.5f"   = D_spacing;
	    " %11.5f"   = 2 Rad Th;
	    " %11.5f\n"   = phase_number;
	 }

Is there a way to define a keyword such as phase_number (similar perhaps to phase_name)?

Can I get all phases output at once, rather than having to repeat the macro after each str block?

Thanks

Adrian

alancoelho

Hi Adrian

>What is wI?

wI is a parameter that is passed via the two macros:

Create_hklm_d_Th2_Ip_file(file) { Create_hklm_d_Th2_Ip_file(file, I_no_scale_pks) }
Create_hklm_d_Th2_IScaled_file(file) { Create_hklm_d_Th2_Ip_file(file, I_after_scale_pks) }
Thus it is either I_no_scale_pks or I_after_scale_pks.

There’s no phase_number as such. You can manually create a phase_number as follows:
str...
local !phase_number 1

str...
local !phase_number 2

str...
local !phase_number 3

>Can I get all phases output at once

To then ouyput it all in one file you could use your macro as follows:

for strs {
phase_out hkls.ascii append load out_record out_fmt out_eqn
{
" %3.0f" = H;
" %3.0f" = K;
" %3.0f" = L;
" %3.0f" = M;
" %11.5f" = D_spacing;
" %11.5f" = 2 Rad Th;
" %11.5f\n" = phase_number;
}
}

Cheers
Alan

ahhill

Thanks Alan. That is pretty much what I needed.

I hadn't realised I could do a

   for strs {...

...}

All the best.

Adrian