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out_min_max [topas wiki]

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out_min_max

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out_min_max [2022/11/03 15:08] (current) – external edit 127.0.0.1
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 +====== 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>