QCaml/particles/lib/zmatrix.mli

(** Z-matrix representation of nuclear coordinates *)

(** let zmt = Zmatrix.of_string "
  *  n
  *  n    1 nn
  *  h    1 hn         2 hnn
  *  h    2 hn         1 hnn          3 dih4
  *  h    1 hn         2 hnn          4 dih5
  *  h    2 hn         1 hnn          3 dih5
  *
  * nn          1.446
  * hn          1.016
  * hnn         106.0
  * dih4        -54.38
  * dih5         54.38
  * " ;;
  * - : Zmatrix.t = N
  * N       1 1.446000
  * H       1 1.016000     2 106.000000
  * H       2 1.016000     1 106.000000     3 -54.380000
  * H       1 1.016000     2 106.000000     4 54.380000
  * H       2 1.016000     1 106.000000     3 54.380000
  *
  *
  * Zmatrix.to_xyz zmt ;;
  * - : (Element.t * float * float * float) array =
  * [|(N, 0., 0., 0.); (N, 0., 0., 1.446);
  *   (H, -0.976641883073332107, 0., -0.280047553510071046);
  *   (H, -0.568802835186988709, 0.793909757123734683, 1.726047553510071);
  *   (H, 0.314092649983635563, 0.924756819385119, -0.280047553510071101);
  *   (H, -0.568802835186988709, -0.793909757123734683, 1.726047553510071)|]
  *
  *
  * Zmatrix.to_xyz_string zmt ;;
  * - : string =
  * "N 0.000000 0.000000 0.000000
  * N 0.000000 0.000000 1.446000
  * H -0.976642 0.000000 -0.280048
  * H -0.568803 0.793910 1.726048
  * H 0.314093 0.924757 -0.280048
  * H -0.568803 -0.793910 1.726048"
  *)

type t


(** Conversion *)

val of_string      : string -> t
(** Reads a z-matrix from a string *)

val to_xyz         : t -> (Element.t * float * float * float) array
(** Converts to xyz format, as in the ~Nuclei~ module *)

val to_xyz_string  : t -> string
(** Converts to xyz format, as a string *)


(** Printers *)

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