From fde8ef7d8c14cdc7ef82daefcd9aedb261a434a5 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 19 Jan 2018 18:11:03 +0100
Subject: [PATCH] Changed float array to tuple in Coordinate

---
 Basis/Contracted_shell.ml |  2 +-
 Basis/Shell_pair.ml       |  9 ++---
 Makefile                  |  2 +-
 Utils/Coordinate.ml       | 74 ++++++++++++++++++---------------------
 Utils/Coordinate.mli      | 26 +++++++-------
 5 files changed, 55 insertions(+), 58 deletions(-)

diff --git a/Basis/Contracted_shell.ml b/Basis/Contracted_shell.ml
index 389aad0..bfa132f 100644
--- a/Basis/Contracted_shell.ml
+++ b/Basis/Contracted_shell.ml
@@ -63,7 +63,7 @@ let create ~indice ~expo ~coef ~center ~totAngMom =
   assert (Array.length expo > 0);
   let tmp =
     { indice ; expo ; coef ; center ; totAngMom ; size=Array.length expo ; norm_coef = [||];
-      powers = Angular_momentum.zkey_array (Kind_1 totAngMom) }
+      powers = Angular_momentum.zkey_array (Angular_momentum.Kind_1 totAngMom) }
   in
   { tmp with norm_coef = compute_norm_coef tmp }
 
diff --git a/Basis/Shell_pair.ml b/Basis/Shell_pair.ml
index af46c61..7c46bf8 100644
--- a/Basis/Shell_pair.ml
+++ b/Basis/Shell_pair.ml
@@ -15,10 +15,11 @@ type t = {
 
 exception Null_contribution
 
-let create_array ?(cutoff=0.) p_a p_b =
-  let log_cutoff =
-    if (cutoff = 0.) then infinity
-    else -. (log cutoff)
+let create_array ?cutoff p_a p_b =
+  let cutoff, log_cutoff =
+    match cutoff with
+    | None -> -1., max_float
+    | Some cutoff -> cutoff, -. (log cutoff)
   in
 
   let center_ab = Coordinate.(
diff --git a/Makefile b/Makefile
index 20bc775..21caa2a 100644
--- a/Makefile
+++ b/Makefile
@@ -3,7 +3,7 @@
 INCLUDE_DIRS=Nuclei,Utils,Basis
 LIBS=
 PKGS=
-OCAMLCFLAGS="-g"
+OCAMLCFLAGS="-g -warn-error A"
 OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) -Is $(INCLUDE_DIRS)
 MLLFILES=$(wildcard */*.mll) $(wildcard *.mll) 
 MLYFILES=$(wildcard */*.mly) $(wildcard *.mly) 
diff --git a/Utils/Coordinate.ml b/Utils/Coordinate.ml
index 51cd7bf..95d2c71 100644
--- a/Utils/Coordinate.ml
+++ b/Utils/Coordinate.ml
@@ -1,28 +1,28 @@
 type t = 
-  | Bohr of float array
-  | Angstrom of float array
+  | Bohr     of (float * float * float)
+  | Angstrom of (float * float * float)
 
 let a0 = Constants.a0
 
-let zero = Bohr [| 0. ; 0. ; 0. |]
+let zero = Bohr (0., 0., 0.)
 
 let of_float_triplet (x,y,z) = function
-| `Bohr     -> Bohr     [|x;y;z|]
-| `Angstrom -> Angstrom [|x;y;z|]
+| `Bohr     -> Bohr     (x,y,z)
+| `Angstrom -> Angstrom (x,y,z)
 
 let of_3_floats x y z =
   of_float_triplet (x,y,z)
 
-let to_string y =
-  let result x = 
-    (string_of_float x.(0))^" "^(string_of_float x.(1))^" "^(string_of_float x.(2))
+let to_string t =
+  let result (x,y,z) = 
+    (string_of_float x)^" "^(string_of_float y)^" "^(string_of_float z)
   in
-  match y with
+  match t with
   | Bohr     x -> (result x) ^ " Bohr"
   | Angstrom x -> (result x) ^ " Angstrom"
 
 
-let extract_float_array = function
+let extract_float_tuple = function
   | Bohr     a
   | Angstrom a -> a
 
@@ -30,16 +30,15 @@ let extract_float_array = function
 (** Linear algebra *)
 let (|.) s a =
   match a with
-  | Bohr     [|x;y;z|] -> Bohr     [| s*.x; s*.y; s*.z |]
-  | Angstrom [|x;y;z|] -> Angstrom [| s*.x; s*.y; s*.z |]
-  | _ -> assert false
+  | Bohr     (x,y,z) -> Bohr     ( s*.x, s*.y, s*.z )
+  | Angstrom (x,y,z) -> Angstrom ( s*.x, s*.y, s*.z )
 
 let to_Angstrom = function
   | Angstrom a -> Angstrom a
-  | Bohr     a -> Angstrom (a0 |. Bohr a |> extract_float_array)
+  | Bohr     a -> Angstrom (a0 |. Bohr a |> extract_float_tuple)
 
 let to_Bohr = function
-  | Angstrom a -> Bohr (1./.a0 |. Angstrom a |> extract_float_array)
+  | Angstrom a -> Bohr (1./.a0 |. Angstrom a |> extract_float_tuple)
   | Bohr     a -> Bohr a 
 
 let (|-), (|+) =
@@ -50,42 +49,39 @@ let (|-), (|+) =
     | (Angstrom a, Bohr     b) -> op f (to_Bohr p) q
     | (Bohr     a, Angstrom b) -> op f p (to_Bohr q)
   in
-  (op (fun a b -> 
-       match a,b with
-       | [|x;y;z|], [|x';y';z'|] -> [| x-.x'; y-.y'; z-.z' |]
-       | _ -> assert false
-     ) , 
-   op (fun a b -> 
-       match a,b with
-       | [|x;y;z|], [|x';y';z'|] -> [| x+.x'; y+.y'; z+.z' |]
-       | _ -> assert false
-     )
+  (op (fun (x,y,z) (x',y',z') -> ( x-.x', y-.y', z-.z' )) , 
+   op (fun (x,y,z) (x',y',z') -> ( x+.x', y+.y', z+.z' ))
   )
 
 
-let dot p q =
-  let f = function 
-    | Bohr [|x;y;z|], Bohr [|x';y';z'|] ->  x*.x' +. y*.y' +. z*.z' 
-    | _ -> assert false
-  in
-  f (to_Bohr p, to_Bohr q)
+let rec dot p q =
+  match (p,q) with 
+    | Bohr (x,y,z), Bohr (x',y',z') ->  x*.x' +. y*.y' +. z*.z' 
+    | _ -> dot (to_Bohr p) (to_Bohr q)
 
 
 let norm u =
   sqrt @@ dot u u
 
 
-let rec to_float_array a = 
-  to_Bohr a |> extract_float_array
+let rec to_tuple a = 
+  to_Bohr a |> extract_float_tuple
 
-let x a = (extract_float_array @@ to_Bohr a).(0)
-let y a = (extract_float_array @@ to_Bohr a).(1)
-let z a = (extract_float_array @@ to_Bohr a).(2)
+let x a = 
+  let (result, _, _) = extract_float_tuple @@ to_Bohr a in
+  result
 
+let y a = 
+  let (_, result, _) = extract_float_tuple @@ to_Bohr a in
+  result
+
+let z a = 
+  let (_, _, result) = extract_float_tuple @@ to_Bohr a in
+  result
 
 let coord a = function
-  | 0 -> (extract_float_array @@ to_Bohr a).(0)
-  | 1 -> (extract_float_array @@ to_Bohr a).(1)
-  | 2 -> (extract_float_array @@ to_Bohr a).(2)
+  | 0 -> x a
+  | 1 -> y a
+  | 2 -> z a 
   | _ -> raise (Invalid_argument "Coordinate")
 
diff --git a/Utils/Coordinate.mli b/Utils/Coordinate.mli
index 6fbae0f..0e1599c 100644
--- a/Utils/Coordinate.mli
+++ b/Utils/Coordinate.mli
@@ -1,18 +1,18 @@
 type t 
-val zero : t
-val of_float_triplet : float * float * float -> [< `Angstrom | `Bohr ] -> t
-val of_3_floats : float -> float -> float -> [< `Angstrom | `Bohr ] -> t
-val to_string : t -> string
-val x : t -> float 
-val y : t -> float 
-val z : t -> float 
-val coord : t -> int -> float 
-val to_float_array : t -> float array
-val (|-) : t -> t -> t
-val (|+) : t -> t -> t
-val (|.) : float -> t -> t
-val dot  : t -> t -> float
 val to_Angstrom : t -> t
 val to_Bohr : t -> t
+val zero : t
+val of_float_triplet : (float * float * float) -> [< `Angstrom | `Bohr ] -> t
+val of_3_floats : float -> float -> float -> [< `Angstrom | `Bohr ] -> t
+val ( |. ) : float -> t -> t
+val ( |- ) : t -> t -> t
+val ( |+ ) : t -> t -> t
+val dot : t -> t -> float
 val norm : t -> float
+val to_string : t -> string
+val to_tuple : t -> (float * float * float)
+val x : t -> float
+val y : t -> float
+val z : t -> float
+val coord : t -> int -> float