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