QCaml/Nuclei/Element.mli

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(** Chemical elements. *)
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exception ElementError of string
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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
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val of_string : string -> t
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(** Creates an {!Element.t} from a chemical symbol or from the full name of the
element (case insensitive).
@raise ElementError upon failure
Examples:
{[
Element.of_string "Fe" -> Element.Fe
Element.of_string "hydrogen" -> Element.H
Element.of_string "pouet" -> ElementError "Element pouet unknown"
]}
*)
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val to_string : t -> string
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(** Gets the chemical symbol of the {!Element.t} in a string.
Example:
[Element.(to_string Fe) -> "Fe"]
*)
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val to_long_string : t -> string
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(** Gets the full name of the {!Element.t} in a string.
Example:
[Element.(to_long_string Fe) -> "Iron"]
*)
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val to_int : t -> int
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(** Convert to the atomic charge, with [int] type. *)
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val of_int : int -> t
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(** Create from the atomic charge, with [int] type. *)
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val to_charge : t -> Charge.t
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(** Convert to the atomic charge, with {!Charge.t} type. *)
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val of_charge : Charge.t -> t
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(** Create from the atomic charge, with {!Charge.t} type. *)
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val covalent_radius : t -> NonNegativeFloat.t
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(** Covalent radii of the elements, in atomic units. *)
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val vdw_radius : t -> NonNegativeFloat.t
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(** Van der Waals radii of the elements, in atomic units. *)
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val mass : t -> Mass.t
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(** Atomic mass of the elements, in atomic units. *)
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val small_core : t -> int
(** Number of electrons in the small core model (all except the outermost two shells). *)
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(* TODO
val large_core : t -> int
(** Number of electrons in the large core model (all except the outermost shell). *)
*)