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108 lines
2.0 KiB
OCaml
108 lines
2.0 KiB
OCaml
(** Coordinates
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*
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* Coordinates in 3D space.
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*
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* All operations on points are done in atomic units.
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* Therefore, all coordinates are given in bohr and
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* manipulated with this module.
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*)
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(** Types *)
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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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type axis = X | Y | Z
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(** Creation *)
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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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val zero : bohr point
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(** (0., 0., 0.) *)
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(** Conversion *)
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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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(* Vector operations *)
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(** Vector operations *)
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val neg : t -> t
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(** Negative of a point *)
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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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val dot : t -> t -> float
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(** Dot product *)
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val norm : t -> float
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(** $\ell{^2}$ norm of the vector *)
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val ( |. ) : float -> t -> t
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(** Scales the vector by a constant *)
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val ( |+ ) : t -> t -> t
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(** Adds two vectors *)
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val ( |- ) : t -> t -> t
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(** Subtracts two vectors *)
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(** Example
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* Coordinate.neg { x=1. ; y=2. ; z=3. } ;;
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* - : Coordinate.t = -1.0000 -2.0000 -3.0000
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*
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* Coordinate.(get Y { x=1. ; y=2. ; z=3. }) ;;
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* - : float = 2.
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*
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* Coordinate.(
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* 2. |. { x=1. ; y=2. ; z=3. }
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* ) ;;
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* - : Coordinate.t = 2.0000 4.0000 6.0000
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*
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* Coordinate.(
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* { x=1. ; y=2. ; z=3. } |+ { x=2. ; y=3. ; z=1. }
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* );;
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* - : Coordinate.t = 3.0000 5.0000 4.0000
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*
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* Coordinate.(
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* { x=1. ; y=2. ; z=3. } |- { x=2. ; y=3. ; z=1. }
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* );;
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* - : Coordinate.t = -1.0000 -1.0000 2.0000
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*)
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(** Printers *)
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(* Coordinates can be printed in bohr or angstrom. *)
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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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