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19 lines
353 B
OCaml
19 lines
353 B
OCaml
(** When an [xyz] file is read by the [Xyz_parser.mly], it is converted into
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an {!xyz_file} data structure. *)
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open Qcaml_common
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type nucleus =
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{
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element: Element.t ;
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coord : Coordinate.angstrom Coordinate.point;
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}
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type xyz_file =
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{
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number_of_atoms : int ;
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file_title : string ;
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nuclei : nucleus list ;
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}
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