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);
            }
}