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88 lines
1.9 KiB
OCaml
88 lines
1.9 KiB
OCaml
open Util
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type t =
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| Bohr of (float * float * float)
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| Angstrom of (float * float * float)
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let zero = Bohr (0., 0., 0.)
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let of_float_triplet (x,y,z) = function
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| `Bohr -> Bohr (x,y,z)
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| `Angstrom -> Angstrom (x,y,z)
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let of_3_floats x y z =
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of_float_triplet (x,y,z)
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let to_string t =
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let result (x,y,z) =
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(string_of_float x)^" "^(string_of_float y)^" "^(string_of_float z)
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in
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match t with
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| Bohr x -> (result x) ^ " Bohr"
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| Angstrom x -> (result x) ^ " Angstrom"
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let extract_float_tuple = function
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| Bohr a
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| Angstrom a -> a
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(** Linear algebra *)
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let (|.) s a =
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match a with
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| Bohr (x,y,z) -> Bohr ( s*.x, s*.y, s*.z )
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| Angstrom (x,y,z) -> Angstrom ( s*.x, s*.y, s*.z )
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let to_Angstrom = function
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| Angstrom a -> Angstrom a
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| Bohr a -> Angstrom (Constants.a0 |. Bohr a |> extract_float_tuple)
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let to_Bohr = function
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| Angstrom a -> Bohr (1./.Constants.a0 |. Angstrom a |> extract_float_tuple)
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| Bohr a -> Bohr a
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let (|-), (|+) =
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let rec op f p q =
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match (p, q) with
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| (Angstrom a, Angstrom b) -> Angstrom (f a b)
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| (Bohr a, Bohr b) -> Bohr (f a b)
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| (Angstrom a, Bohr b) -> op f (to_Bohr p) q
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| (Bohr a, Angstrom b) -> op f p (to_Bohr q)
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in
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(op (fun (x,y,z) (x',y',z') -> ( x-.x', y-.y', z-.z' )) ,
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op (fun (x,y,z) (x',y',z') -> ( x+.x', y+.y', z+.z' ))
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)
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let rec dot p q =
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match (p,q) with
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| Bohr (x,y,z), Bohr (x',y',z') -> x*.x' +. y*.y' +. z*.z'
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| _ -> dot (to_Bohr p) (to_Bohr q)
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let norm u =
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sqrt @@ dot u u
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let rec to_tuple a =
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to_Bohr a |> extract_float_tuple
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let x a =
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let (result, _, _) = extract_float_tuple @@ to_Bohr a in
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result
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let y a =
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let (_, result, _) = extract_float_tuple @@ to_Bohr a in
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result
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let z a =
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let (_, _, result) = extract_float_tuple @@ to_Bohr a in
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result
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let coord a = function
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| 0 -> x a
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| 1 -> y a
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| 2 -> z a
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| _ -> raise (Invalid_argument "Coordinate")
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