Differences

This shows you the differences between two versions of the page.

Link to this comparison view

out_min_max [2009/08/28 09:45]
clare
out_min_max [2020/07/16 11:29]
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>​ 

Personal Tools