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--- out_min_max [2009/08/06 11:08] – created clare
+++ out_min_max [2025/09/19 15:18] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== 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
+<code topas>
+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);
+            }
+}
+</code>