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qp2/ocaml/Point3d.ml
Anthony Scemama de288449f5
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Fix dos files in qp_create
2024-04-22 13:45:51 +02:00

57 lines
1.3 KiB
OCaml

open Qptypes
open Qputils
open Sexplib.Std
type t = {
x : float ;
y : float ;
z : float ;
} [@@deriving sexp]
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 }
(** Read x y z coordinates in string s with units u *)
let of_string ~units s =
let f = match units with
| Units.Bohr -> 1.
| Units.Angstrom -> Units.angstrom_to_bohr
in
let l = s
|> String_ext.split ~on:' '
|> List.filter (fun x -> x <> "")
|> list_map (fun x ->
try float_of_string x with
| Failure msg -> (Printf.eprintf "Bad string: \"%s\"\n%!" x ; failwith msg) )
|> 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)
|> Positive_float.of_float
let distance p1 p2 =
sqrt (Positive_float.to_float (distance2 p1 p2))
let to_string ~units p =
let f = match units with
| Units.Bohr -> 1.
| Units.Angstrom -> Units.bohr_to_angstrom
in
let { x=x ; y=y ; z=z } = p in
Printf.sprintf "%16.8f %16.8f %16.8f" (x*.f) (y*.f) (z*.f)