9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-08 17:07:20 +02:00
qp2/ocaml/Element.mli
2019-01-25 11:39:31 +01:00

24 lines
714 B
OCaml

exception ElementError of string
type t =
|X
|H |He
|Li|Be |B |C |N |O |F |Ne
|Na|Mg |Al|Si|P |S |Cl|Ar
|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
|Pt
[@@deriving sexp]
(** String conversion functions *)
val of_string : string -> t
val to_string : t -> string
val to_long_string : t -> string
(** Properties *)
val to_charge : t -> Charge.t
val of_charge : Charge.t -> t
val covalent_radius : t -> Qptypes.Positive_float.t
val vdw_radius : t -> Qptypes.Positive_float.t
val mass : t -> Qptypes.Positive_float.t