mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 02:53:51 +01:00
24 lines
714 B
OCaml
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
|