mirror of https://gitlab.com/scemama/QCaml.git
93 lines
1.6 KiB
OCaml
93 lines
1.6 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.t} and manipulated with this
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module.
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*)
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type t = Bohr.t
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type axis = X | Y | Z
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val bohr_to_angstrom : Bohr.t -> Angstrom.t
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(** Converts a point in Bohr to Angstrom. *)
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val angstrom_to_bohr : Angstrom.t -> Bohr.t
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(** Converts a point in Angstrom to Bohr. *)
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val zero : Bohr.t
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(** [zero = { Bohr.x = 0. ; y=0. ; z=0. }] *)
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val get : axis -> Bohr.t -> 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) { Bohr.x=1. ; y=2. ; z=3. } -> 2.]
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*)
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(** {1 Vector operations} *)
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val ( |. ) : float -> Bohr.t -> Bohr.t
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(** Scale by a float.
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Example:
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[ 2. |. { Bohr.x=1. ; y=2. ; z=3. } -> { Bohr.x=2. ; y=4. ; z=6. } ]
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*)
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val ( |+ ) : Bohr.t -> Bohr.t -> Bohr.t
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(** Add two vectors.
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Example:
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{[{ Bohr.x=1. ; y=2. ; z=3. } |+ { Bohr.x=2. ; y=3. ; z=1. } ->
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{ Bohr.x=3. ; y=5. ; z=4. }]}
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*)
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val ( |- ) : Bohr.t -> Bohr.t -> Bohr.t
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(** Subtract two vectors.
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Example:
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{[{ Bohr.x=1. ; y=2. ; z=3. } |- { Bohr.x=2. ; y=3. ; z=1. } ->
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{ Bohr.x=-1. ; y=-1. ; z=2. }]}
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*)
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val neg : Bohr.t -> Bohr.t
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(** Example:
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{[Coordinate.neg { Bohr.x=1. ; y=2. ; z=-3. } ->
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{ Bohr.x=-1. ; y=-2. ; z=3. }]}
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*)
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val dot : Bohr.t -> Bohr.t -> float
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(** Dot product. *)
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val norm : Bohr.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 -> Bohr.t -> unit
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val pp_bohr: Format.formatter -> Bohr.t -> unit
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val pp_angstrom : Format.formatter -> Bohr.t -> unit
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