mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 15:13:52 +01:00
48 lines
803 B
OCaml
48 lines
803 B
OCaml
open Core.Std;;
|
|
|
|
type units =
|
|
| Bohr
|
|
| Angstrom
|
|
;;
|
|
|
|
type t = {
|
|
x : float ;
|
|
y : float ;
|
|
z : float ;
|
|
}
|
|
|
|
(** Read x y z coordinates in string s with units u *)
|
|
let of_string u s =
|
|
let f =
|
|
begin match u with
|
|
| Bohr -> 1.
|
|
| Angstrom -> 1. /. 0.52917721092
|
|
end
|
|
in
|
|
let l = s
|
|
|> String.split ~on:' '
|
|
|> List.filter ~f:(fun x -> x <> "")
|
|
|> List.map ~f:Float.of_string
|
|
|> Array.of_list
|
|
in
|
|
{ x = l.(0) *. f ;
|
|
y = l.(1) *. f ;
|
|
z = l.(2) *. f }
|
|
;;
|
|
|
|
|
|
let distance2 p1 p2 =
|
|
let { x=x1 ; y=y1 ; z=z1 } = p1
|
|
and { x=x2 ; y=y2 ; z=z2 } = p2 in
|
|
(x2-.x1)*.(x2-.x1) +. (y2-.y1)*.(y2-.y1) +. (z2-.z1)*.(z2-.z1)
|
|
;;
|
|
|
|
let distance p1 p2 = sqrt (distance2 p1 p2)
|
|
;;
|
|
|
|
let to_string p =
|
|
let { x=x ; y=y ; z=z } = p in
|
|
Printf.sprintf "%f %f %f" x y z
|
|
;;
|
|
|