QCaml/particles/lib/element.mli

(** Chemical elements *)

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

exception ElementError of string

open Common


(** Conversion *)

(**
  * Element.of_string "Fe" ;;
  * - : Element.t = Particles.Element.Fe
  *
  * Element.of_string "hydrogen" ;;
  * - : Element.t = Particles.Element.H
  *
  * Element.of_string "Kryptonite" ;;
  * Exception: Particles.Element.ElementError "Element Kryptonite unknown".
  *
  * Element.(to_long_string Fe) ;;
  * - : string = "Iron"
  *
  * Element.(to_string Fe);;
  * - : string = "Fe"
  *)

val of_string      : string -> t
(** Creates an ~Element.t~ from a chemical symbol or from the full name of the  element (case insensitive) *)

val to_string      : t -> string
(** Gets the chemical symbol of the ~Element.t~ in a string *)

val to_long_string : t -> string
(** Gets the full name of the ~Element.t~ in a string *)

val to_int : t -> int
(** Convert to the atomic charge, with ~int~ type *)

val of_int : int -> t
(** Create from the atomic charge, with ~int~ type *)

val to_charge : t -> Charge.t
(** Convert to the atomic charge, with ~Charge.t~ type *)

val of_charge : Charge.t -> t
(** Create from the atomic charge, with ~Charge.t~ type *)


(** Database information *)

val covalent_radius : t -> Non_negative_float.t
(** Covalent radii of the elements, in atomic units *)

val vdw_radius      : t -> Non_negative_float.t
(** Van der Waals radii of the elements, in atomic units *)

val mass            : t -> Mass.t
(** Atomic mass of the elements, in atomic units) *)

val small_core      : t -> int
(** Number of electrons in the small core model (all except the outermost two shells) *)

val large_core      : t -> int
(** Number of electrons in the large core model (all except the outermost shell) *)


(** Printers *)

val pp      : Format.formatter -> t -> unit
val pp_long : Format.formatter -> t -> unit