out_min_max
Out_min_max
Description: Write coordinates out in convenient min/max format with parameter names assigned
Why: Useful for controlling a refinement and stopping atoms moving to far
Contributed by: John Evans
macro Out_min_max(file) { out file Out_String("\nmacro A1(param,val,val2) {x param val min = val2 - 0.1; max = val2 + 0.1; val_on_continue = val2;}") Out_String("\nmacro A2(param,val,val2) {y param val min = val2 - 0.1; max = val2 + 0.1; val_on_continue = val2;}") Out_String("\nmacro A3(param,val,val2) {z param val min = val2 - 0.1; max = val2 + 0.1; val_on_continue = val2;}") atom_out file append load out_record out_fmt out_eqn { "\n site %5s " = Get_From_String(Get(current_atom), site); " A1( x%s" = Get_From_String(Get(current_atom), site); ",%8.5f" = Get_From_String(Get(current_atom), x); " ,%8.5f" = Get_From_String(Get(current_atom), x); ") A2( y%s" = Get_From_String(Get(current_atom), site); ",%8.5f" = Get_From_String(Get(current_atom), y); " ,%8.5f" = Get_From_String(Get(current_atom), y); ") A3( z%s" = Get_From_String(Get(current_atom), site); ",%8.5f" = Get_From_String(Get(current_atom), z); " ,%8.5f" = Get_From_String(Get(current_atom), z); ") occ %5s" = Get_From_String(Get(current_atom), atom); " %6.4f" = Get_From_String(Get(current_atom), occ); " beq bvalue%s" = Get_From_String(Get(current_atom), site); " %6.4f" = Get_From_String(Get(current_atom), beq); } }
out_min_max.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1