QCaml/common/lib/coordinate.mli

(* Type
 * 
 *    #+NAME: types *)

(* [[file:../coordinate.org::types][types]] *)
type bohr 
type angstrom 

type xyz = {
  x : float ;
  y : float ;
  z : float ;
}

type 'a point = xyz

type t = bohr point

type axis = X | Y | Z
(* types ends here *)

(* ~make~
 * 
 *     Creates a point in atomic units. *)


(* [[file:../coordinate.org::*~make~][~make~:1]] *)
val make : 'a point -> t
(* ~make~:1 ends here *)

(* ~make_angstrom~
 * 
 *     Creates a point in angstrom. *)


(* [[file:../coordinate.org::*~make_angstrom~][~make_angstrom~:1]] *)
val make_angstrom : 'a point -> angstrom point
(* ~make_angstrom~:1 ends here *)

(* ~bohr_to_angstrom~
 * 
 *     Converts a point in bohr to angstrom.  *)


(* [[file:../coordinate.org::*~bohr_to_angstrom~][~bohr_to_angstrom~:1]] *)
val bohr_to_angstrom : bohr point -> angstrom point
(* ~bohr_to_angstrom~:1 ends here *)

(* ~angstrom_to_bohr~
 * 
 *     Converts a point in angstrom to bohr.  *)


(* [[file:../coordinate.org::*~angstrom_to_bohr~][~angstrom_to_bohr~:1]] *)
val angstrom_to_bohr : angstrom point -> bohr point
(* ~angstrom_to_bohr~:1 ends here *)

(* ~zero~
 * 
 *     ~zero~ = (0., 0., 0.) *)


(* [[file:../coordinate.org::*~zero~][~zero~:1]] *)
val zero : bohr point
(* ~zero~:1 ends here *)

(* ~get~
 * 
 *     Extracts the projection of the coordinate on an axis.
 * 
 *     #+begin_example
 * Coordinate.(get Y { x=1. ; y=2. ; z=3. })
 * - float: 2.
 *     #+end_example *)


(* [[file:../coordinate.org::*~get~][~get~:1]] *)
val get : axis -> bohr point -> float
(* ~get~:1 ends here *)

(* Scale *)
    

(* [[file:../coordinate.org::*Scale][Scale:1]] *)
val ( |. ) : float -> t -> t
(* Scale:1 ends here *)

(* Add *)


(* [[file:../coordinate.org::*Add][Add:1]] *)
val ( |+ ) : t -> t -> t
(* Add:1 ends here *)

(* Subtract *)


(* [[file:../coordinate.org::*Subtract][Subtract:1]] *)
val ( |- ) : t -> t -> t
(* Subtract:1 ends here *)

(* Negative *)


(* [[file:../coordinate.org::*Negative][Negative:1]] *)
val neg : t -> t
(* Negative:1 ends here *)

(* Dot product *)


(* [[file:../coordinate.org::*Dot product][Dot product:1]] *)
val dot : t -> t -> float
(* Dot product:1 ends here *)

(* Norm *)


(* [[file:../coordinate.org::*Norm][Norm:1]] *)
val norm : t -> float
(* Norm:1 ends here *)

(* Printers
 * 
 *    Coordinates can be printed in bohr or angstrom. *)


(* [[file:../coordinate.org::*Printers][Printers:1]] *)
val pp : Format.formatter -> t -> unit
val pp_bohr: Format.formatter -> t -> unit
val pp_angstrom : Format.formatter -> t -> unit
(* Printers:1 ends here *)