mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
57 lines
1.3 KiB
OCaml
57 lines
1.3 KiB
OCaml
open Core.Std;;
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exception AtomError of string
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module Charge : sig
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type t
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val to_float : t -> float
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val to_int : t -> int
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val to_string: t -> string
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val of_float : float -> t
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val of_int : int -> t
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val of_string: string -> t
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end = struct
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type t = float
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let to_float x = x
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let to_int x = Float.to_int x
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let to_string x = Float.to_string (to_float x)
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let of_float x = x
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let of_int i = Float.of_int i
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let of_string s = Float.of_string s
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end
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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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}
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(** Read xyz coordinates of the atom with unit u *)
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let of_string u 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 u (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 = Charge.of_int (Element.charge e);
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coord = Point3d.of_string u (String.concat [x; y; z] ~sep:" ")
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}
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| _ -> raise (AtomError s)
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;;
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let to_string 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 a.coord ]
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|> String.concat ?sep:(Some " ")
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;;
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