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40 lines
960 B
OCaml
40 lines
960 B
OCaml
(** Data structure for the molecular geometry, represented as an array
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of tuples ({!Element.t}, {!Coordinate.t}).
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*)
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open Common
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type t = (Element.t * Coordinate.t) array
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val of_xyz_string : string -> t
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(** Create from a string, in [xyz] format. *)
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val of_xyz_file : string -> t
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(** Create from a file, in [xyz] format. *)
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val of_zmt_string : string -> t
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(** Create from a string, in z-matrix format. *)
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val of_zmt_file : string -> t
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(** Create from a file, in z-matrix format. *)
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val to_string : t -> string
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(** Transform to a string, for printing. *)
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val of_filename : string -> t
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(** Detects the type of file ([xyz], z-matrix) and reads the file. *)
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val repulsion : t -> float
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(** Nuclear repulsion energy, in atomic units. *)
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val charge : t -> Charge.t
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(** Sum of the charges of the nuclei. *)
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val small_core : t -> int
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(** Number of core electrons in the small core model. *)
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val to_xyz_string : t -> string
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val to_t2_string : t -> string
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