I´m trying to write a macro for a simple output of refinement results of multirange/multiphase inp-files.
My idea is to append this macro to existing multirange refinements.
My first test was:
xdd....
range 1
str...
str...
str...
xdd....
range 2
str...
str...
str...
....
out "result.txt" append
Out_String("Results\n")
for xdds {
Out_String("Range:")
Out(Get(range),"%1.0f\n")
for strs {
Out(Get(phase_name),"%11.7s\t")
Out(Get(scale),"%11.7f\t")
Out(Get(a),"%11.7f\t")
Out(Get(b),"%11.7f\t")
Out(Get(c),"%11.7f\t")
Out(Get(al),"%11.7f\t")
Out(Get(be),"%11.7f\t")
Out(Get(ga),"%11.7f\n")
}
}
It works so far.
Now my problem is that I would like to extract informations of hkl_Is as well
but I wasnt able to figure out a way like its working for xdds and strs with this loop code
for ... { }. Is there a way to do this or is it possible to modify the format of the original ".out" file ?
Inserting a Out-macro after every hkl_I phase is not an option for my refinements (80 ranges +).
Thanks and Greetings
Domi