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quantum_package/ocaml/Atom.ml

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OCaml
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open Core.Std;;
exception AtomError of string
type t =
{ element : Element.t ;
charge : Charge.t ;
coord : Point3d.t ;
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} with sexp
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(** Read xyz coordinates of the atom with unit u *)
let of_string u s =
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let buffer = s
|> String.split ~on:' '
|> List.filter ~f:(fun x -> x <> "")
in
match buffer with
| [ name; charge; x; y; z ] ->
{ element = Element.of_string name ;
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 ] ->
let e = Element.of_string name in
{ element = e ;
charge = Element.to_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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let to_string u a =
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[ Element.to_string a.element ;
Charge.to_string a.charge ;
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Point3d.to_string u a.coord ]
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|> String.concat ?sep:(Some " ")
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;;