Input_electrons.ml reads rst

ocaml/Input_electrons.ml

@@ -6,17 +6,17 @@ module Electrons : sig
   type t = 
     { elec_alpha_num     : Elec_alpha_number.t;
       elec_beta_num      : Elec_beta_number.t;
-      elec_num           : Elec_number.t;
     } with sexp
   ;;
   val read : unit -> t
+  val read_elec_num : unit -> Elec_number.t
   val to_string : t -> string
   val to_rst : t -> Rst_string.t
+  val of_rst : Rst_string.t -> t
 end = struct
   type t = 
     { elec_alpha_num     : Elec_alpha_number.t;
       elec_beta_num      : Elec_beta_number.t;
-      elec_num           : Elec_number.t;
     } with sexp
   ;;
 
@@ -43,7 +43,6 @@ end = struct
   let read () = 
     { elec_alpha_num      = read_elec_alpha_num ();
       elec_beta_num       = read_elec_beta_num ();
-      elec_num            = read_elec_num ();
     }
   ;;
 
@@ -71,8 +70,24 @@ elec_num           = %s
 "
         (Elec_alpha_number.to_string b.elec_alpha_num)
         (Elec_beta_number.to_string b.elec_beta_num)
-        (Elec_number.to_string b.elec_num)
+        (Elec_number.to_string (read_elec_num ()))
   ;;
+
+  let of_rst s =
+    let s = Rst_string.to_string s
+    |> String.split ~on:'\n'
+    |> List.filter ~f:(fun line ->
+        String.contains line '=')
+    |> List.map ~f:(fun line ->
+        "("^(
+        String.tr line ~target:'=' ~replacement:' '
+        )^")" )
+    |> String.concat
+    in
+    Sexp.of_string ("("^s^")")
+    |> t_of_sexp
+  ;;
+
 end
 
 

ocaml/test_input.ml

@@ -63,6 +63,12 @@ let test_electrons () =
   let b = Input.Electrons.read ()
   in
   print_endline (Input.Electrons.to_string b);
+  let rst = Input.Electrons.to_rst b in
+  let new_b = Input.Electrons.of_rst rst in
+  if (b = new_b) then
+    print_endline "OK"
+  else
+    print_endline "Failed in rst"
 ;;
 
 let test_fci () =
@@ -108,6 +114,7 @@ test_hf ();;
 test_mo ();;
 test_nucl ();
 test_bielec_intergals ();;
+test_electrons();
 *)
 
-test_cisd_sc2 ();
+test_electrons();