open Core.Std;; open Qptypes;; type t = { x : float ; y : float ; z : float ; } with 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.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) |> 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)