Hi,
I am doing multiphase refinements for my data set. I want to create a macro that will output a file with r_wp, r_exp, and gof for the entire file and details like weight percentage, lattice parameters, and volume for individual phases in the .inp file.
For this, I created a local parameter and defined it as local !CIF_ID (number) for all the phases. I want the macro to cycle through all CIF_IDs and generate the required output. I know the long way to do it would be to define parameters for all the parameters in all the phases, but that would be too much work for 150 samples and phases.
I have this so far, and it outputs the correct r_wp, r_exp, and gof, but only the last phase in the .inp. It also creates a file with the same repeating information.
Is there a way to make it go through all the phases in .inp? Some loop, maybe?
`'---------------------------------[Macro_Save_Phase_Details]----------------------
for strs {
phase_out Editor.txt append load out_record out_fmt out_eqn
{
"CIF_ID %11.6f\n" = CIF_ID;
"Weight_percent %11.6f\n" = Get(weight_percent);
"Volume %11.6f\n" = Get(cell_volume);
"a [Å] (\phase1) %11.5f\n" = Get(a);
"b [Å] (\phase1) %11.5f\n" = Get(b);
"c [Å] (\phase1) %11.5f\n" = Get(c);
"r_wp %11.6f\n" = Get(r_wp);
"r_exp %11.6f\n" = Get(r_exp);
"gof %11.6f\n" = Get(gof);
}
}'