mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
45 lines
1.0 KiB
OCaml
45 lines
1.0 KiB
OCaml
open Core
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exception AtomError of string
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type t =
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{ element : Element.t ;
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charge : Charge.t ;
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coord : Point3d.t ;
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} [@@deriving sexp]
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(** Read xyz coordinates of the atom *)
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let of_string ~units s =
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let buffer = s
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|> String.split ~on:' '
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|> List.filter ~f:(fun x -> x <> "")
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in
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match buffer with
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| [ name; charge; x; y; z ] ->
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{ element = Element.of_string name ;
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charge = Charge.of_string charge ;
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coord = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ")
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}
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| [ name; x; y; z ] ->
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let e = Element.of_string name in
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{ element = e ;
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charge = Element.to_charge e;
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coord = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ")
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}
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| _ -> raise (AtomError s)
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let to_string ~units a =
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[ Element.to_string a.element ;
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Charge.to_string a.charge ;
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Point3d.to_string ~units a.coord ]
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|> String.concat ~sep:" "
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let to_xyz a =
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Printf.sprintf "%-3s %s"
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(Element.to_string a.element)
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(Point3d.to_string ~units:Units.Angstrom a.coord)
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