mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-16 17:58:29 +02:00
109 lines
1.7 KiB
OCaml
109 lines
1.7 KiB
OCaml
(** Type for coordinates in 3D space.
|
|
|
|
All operations on points are done in atomic units. Therefore,
|
|
all coordinates are given in bohr and manipulated with this
|
|
module.
|
|
*)
|
|
|
|
type bohr
|
|
type angstrom
|
|
|
|
type xyz = {
|
|
x : float ;
|
|
y : float ;
|
|
z : float ;
|
|
}
|
|
|
|
type 'a point = xyz
|
|
|
|
type t = bohr point
|
|
|
|
val make : 'a point -> t
|
|
(** Creates a point in atomic units *)
|
|
|
|
val make_angstrom : 'a point -> angstrom point
|
|
(** Creates a point in Angstrom *)
|
|
|
|
type axis = X | Y | Z
|
|
|
|
val bohr_to_angstrom : bohr point -> angstrom point
|
|
(** Converts a point in bohr to angstrom. *)
|
|
|
|
|
|
val angstrom_to_bohr : angstrom point -> bohr point
|
|
(** Converts a point in Angstrom to bohr. *)
|
|
|
|
|
|
val zero : bohr point
|
|
(** [zero = { x = 0. ; y=0. ; z=0. }] *)
|
|
|
|
|
|
val get : axis -> bohr point -> float
|
|
(** Extracts the projection of the coordinate on an axis.
|
|
|
|
Example:
|
|
|
|
[Coordinate.(get Y) { x=1. ; y=2. ; z=3. } -> 2.]
|
|
|
|
*)
|
|
|
|
(** {1 Vector operations} *)
|
|
|
|
|
|
val ( |. ) : float -> t -> t
|
|
(** Scale by a float.
|
|
|
|
Example:
|
|
|
|
[ 2. |. { x=1. ; y=2. ; z=3. } -> { x=2. ; y=4. ; z=6. } ]
|
|
|
|
*)
|
|
|
|
|
|
val ( |+ ) : t -> t -> t
|
|
(** Add two vectors.
|
|
|
|
Example:
|
|
|
|
{[{ x=1. ; y=2. ; z=3. } |+ { x=2. ; y=3. ; z=1. } ->
|
|
{ x=3. ; y=5. ; z=4. }]}
|
|
|
|
*)
|
|
|
|
|
|
val ( |- ) : t -> t -> t
|
|
(** Subtract two vectors.
|
|
|
|
Example:
|
|
|
|
{[{ x=1. ; y=2. ; z=3. } |- { x=2. ; y=3. ; z=1. } ->
|
|
{ x=-1. ; y=-1. ; z=2. }]}
|
|
|
|
*)
|
|
|
|
|
|
val neg : t -> t
|
|
(** Example:
|
|
|
|
{[Coordinate.neg { x=1. ; y=2. ; z=-3. } ->
|
|
{ x=-1. ; y=-2. ; z=3. }]}
|
|
|
|
*)
|
|
|
|
val dot : t -> t -> float
|
|
(** Dot product. *)
|
|
|
|
|
|
val norm : t -> float
|
|
(** L{^2} norm of the vector. *)
|
|
|
|
|
|
(** {2 Printers} *)
|
|
|
|
val pp: Format.formatter -> t -> unit
|
|
|
|
val pp_bohr: Format.formatter -> t -> unit
|
|
|
|
val pp_angstrom : Format.formatter -> t -> unit
|
|
|