QCaml/Utils/Coordinate.mli

(** Type for coordinates in 3D space.

  All operations on points are done in atomic units. Therefore, 
  all coordinates are given in {!Bohr.t} and manipulated with this
  module.
 *)

type t = Bohr.t

type axis = X | Y | Z

val bohr_to_angstrom : Bohr.t -> Angstrom.t 
(** Converts a point in Bohr to Angstrom. *)


val angstrom_to_bohr : Angstrom.t -> Bohr.t
(** Converts a point in Angstrom to Bohr. *)


val zero : Bohr.t
(** [zero = { Bohr.x = 0. ; y=0. ; z=0. }] *)


val get : axis -> Bohr.t -> float
(** Extracts the projection of the coordinate on an axis.

  Example:
  
  [Coordinate.(get Y) { Bohr.x=1. ; y=2. ; z=3. } -> 2.]

*)


(** {1 Vector operations} *)


val ( |. ) : float -> Bohr.t -> Bohr.t
(** Scale by a float.

  Example:

  [ 2. |. { Bohr.x=1. ; y=2. ; z=3. } -> { Bohr.x=2. ; y=4. ; z=6. } ]

 *)


val ( |+ ) : Bohr.t -> Bohr.t -> Bohr.t
(** Add two vectors.

  Example:

  {[{ Bohr.x=1. ; y=2. ; z=3. } |+ { Bohr.x=2. ; y=3. ; z=1. } ->
    { Bohr.x=3. ; y=5. ; z=4. }]}

 *)


val ( |- ) : Bohr.t -> Bohr.t -> Bohr.t
(** Subtract two vectors.

  Example:

  {[{ Bohr.x=1. ; y=2. ; z=3. } |- { Bohr.x=2. ; y=3. ; z=1. } ->
    { Bohr.x=-1. ; y=-1. ; z=2. }]}

 *)


val neg : Bohr.t -> Bohr.t
(** Example:

{[Coordinate.neg { Bohr.x=1. ; y=2. ; z=-3. } ->
    { Bohr.x=-1. ; y=-2. ; z=3. }]}

 *)

val dot : Bohr.t -> Bohr.t -> float
(** Dot product. *)


val norm : Bohr.t -> float
(** L{^2} norm of the vector. *)


(** {2 Printers} *)

val pp: Format.formatter -> Bohr.t -> unit

val pp_bohr: Format.formatter -> Bohr.t -> unit

val pp_angstrom : Format.formatter -> Bohr.t -> unit