mirror of https://gitlab.com/scemama/QCaml.git
80 lines
2.1 KiB
OCaml
80 lines
2.1 KiB
OCaml
(** Chemical elements *)
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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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exception ElementError of string
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open Common
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(** Conversion *)
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(**
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* Element.of_string "Fe" ;;
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* - : Element.t = Particles.Element.Fe
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*
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* Element.of_string "hydrogen" ;;
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* - : Element.t = Particles.Element.H
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*
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* Element.of_string "Kryptonite" ;;
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* Exception: Particles.Element.ElementError "Element Kryptonite unknown".
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*
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* Element.(to_long_string Fe) ;;
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* - : string = "Iron"
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*
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* Element.(to_string Fe);;
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* - : string = "Fe"
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*)
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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) *)
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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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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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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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(** Database information *)
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val covalent_radius : t -> Non_negative_float.t
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(** Covalent radii of the elements, in atomic units *)
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val vdw_radius : t -> Non_negative_float.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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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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(** Printers *)
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val pp : Format.formatter -> t -> unit
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val pp_long : Format.formatter -> t -> unit
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