mirror of https://gitlab.com/scemama/QCaml.git
62 lines
1.7 KiB
OCaml
62 lines
1.7 KiB
OCaml
(** Z-matrix representation of nuclear coordinates *)
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(** let zmt = Zmatrix.of_string "
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* n
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* n 1 nn
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* h 1 hn 2 hnn
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* h 2 hn 1 hnn 3 dih4
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* h 1 hn 2 hnn 4 dih5
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* h 2 hn 1 hnn 3 dih5
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*
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* nn 1.446
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* hn 1.016
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* hnn 106.0
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* dih4 -54.38
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* dih5 54.38
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* " ;;
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* - : Zmatrix.t = N
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* N 1 1.446000
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* H 1 1.016000 2 106.000000
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* H 2 1.016000 1 106.000000 3 -54.380000
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* H 1 1.016000 2 106.000000 4 54.380000
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* H 2 1.016000 1 106.000000 3 54.380000
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*
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*
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* Zmatrix.to_xyz zmt ;;
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* - : (Element.t * float * float * float) array =
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* [|(N, 0., 0., 0.); (N, 0., 0., 1.446);
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* (H, -0.976641883073332107, 0., -0.280047553510071046);
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* (H, -0.568802835186988709, 0.793909757123734683, 1.726047553510071);
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* (H, 0.314092649983635563, 0.924756819385119, -0.280047553510071101);
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* (H, -0.568802835186988709, -0.793909757123734683, 1.726047553510071)|]
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*
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*
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* Zmatrix.to_xyz_string zmt ;;
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* - : string =
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* "N 0.000000 0.000000 0.000000
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* N 0.000000 0.000000 1.446000
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* H -0.976642 0.000000 -0.280048
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* H -0.568803 0.793910 1.726048
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* H 0.314093 0.924757 -0.280048
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* H -0.568803 -0.793910 1.726048"
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*)
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type t
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(** Conversion *)
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val of_string : string -> t
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(** Reads a z-matrix from a string *)
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val to_xyz : t -> (Element.t * float * float * float) array
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(** Converts to xyz format, as in the ~Nuclei~ module *)
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val to_xyz_string : t -> string
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(** Converts to xyz format, as a string *)
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(** Printers *)
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val pp : Format.formatter -> t -> unit
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