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11 KiB
11 KiB
Z-matrix
Z-matrix representation of nuclear coordinates.
Type
type t
Conversion
val of_string : string -> t
val to_xyz : t -> (Element.t * float * float * float) array
val to_xyz_string : t -> string
of_string |
Reads a z-matrix from a string |
to_xyz |
Converts to xyz format, as in the Nuclei module |
to_xyz_string |
Converts to xyz format, as a string |
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"
Printers
val pp : Format.formatter -> t -> unit