mirror of https://gitlab.com/scemama/QCaml.git
73 lines
1.8 KiB
OCaml
73 lines
1.8 KiB
OCaml
(** Chemical elements. *)
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exception ElementError of string
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type t =
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|X
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|H |He
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|Li|Be |B |C |N |O |F |Ne
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|Na|Mg |Al|Si|P |S |Cl|Ar
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|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
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|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
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|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
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element (case insensitive).
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@raise ElementError upon failure
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Examples:
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{[
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Element.of_string "Fe" -> Element.Fe
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Element.of_string "hydrogen" -> Element.H
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Element.of_string "pouet" -> ElementError "Element pouet unknown"
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]}
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*)
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val to_string : t -> string
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(** Gets the chemical symbol of the {!Element.t} in a string.
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Example:
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[Element.(to_string Fe) -> "Fe"]
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*)
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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.
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Example:
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[Element.(to_long_string Fe) -> "Iron"]
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*)
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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
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(** Number of electrons in the small core model (all except the outermost two shells). *)
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(* TODO
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val large_core : t -> int
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(** Number of electrons in the large core model (all except the outermost shell). *)
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*)
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