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qp2/ocaml/Atom.mli
2019-01-25 11:39:31 +01:00

11 lines
303 B
OCaml

exception AtomError of string
type t = { element : Element.t; charge : Charge.t; coord : Point3d.t; }
val t_of_sexp : Sexplib.Sexp.t -> t
val sexp_of_t : t -> Sexplib.Sexp.t
val of_string : units:Units.units -> string -> t
val to_string : units:Units.units -> t -> string
val to_xyz : t -> string