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quantum_package/ocaml/Point3d.ml

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open Core.Std;;
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open Qptypes;;
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type t = {
x : float ;
y : float ;
z : float ;
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} with sexp
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let of_tuple ~units (x,y,z) =
let f = match units with
| Units.Bohr -> 1.
| Units.Angstrom -> Units.angstrom_to_bohr
in
{ x = x *. f ; y = y *. f ; z = z *. f }
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(** Read x y z coordinates in string s with units u *)
let of_string ~units s =
let f = match units with
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| Units.Bohr -> 1.
| Units.Angstrom -> Units.angstrom_to_bohr
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in
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let l = s
|> String.split ~on:' '
|> List.filter ~f:(fun x -> x <> "")
|> List.map ~f:Float.of_string
|> Array.of_list
in
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{ x = l.(0) *. f ;
y = l.(1) *. f ;
z = l.(2) *. f }
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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)
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|> Positive_float.of_float
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let distance p1 p2 =
sqrt (Positive_float.to_float (distance2 p1 p2))
let to_string ~units p =
let f = match units with
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| Units.Bohr -> 1.
| Units.Angstrom -> Units.bohr_to_angstrom
in
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let { x=x ; y=y ; z=z } = p in
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Printf.sprintf "%16.8f %16.8f %16.8f" (x*.f) (y*.f) (z*.f)
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