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14 KiB
14 KiB
Element
Chemical elements.
Type
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
val of_string : string -> t
val to_string : t -> string
val to_long_string : t -> string
val to_int : t -> int
val of_int : int -> t
val to_charge : t -> Charge.t
val of_charge : Charge.t -> t
of_string |
Creates an Element.t from a chemical symbol or from the full name of the element (case insensitive) |
to_string |
Gets the chemical symbol of the Element.t in a string |
to_long_string |
Gets the full name of the Element.t in a string |
to_int |
Convert to the atomic charge, with int type |
of_int |
Create from the atomic charge, with int type |
to_charge |
Convert to the atomic charge, with Charge.t type |
of_charge |
Create from the atomic charge, with Charge.t type |
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"
Database information
val covalent_radius : t -> Non_negative_float.t
val vdw_radius : t -> Non_negative_float.t
val mass : t -> Mass.t
val small_core : t -> int
val large_core : t -> int
covalent_radius |
Covalent radii of the elements, in atomic units |
vdw_radius |
Van der Waals radii of the elements, in atomic units |
mass |
Atomic mass of the elements, in atomic units) |
small_core |
Number of electrons in the small core model (all except the outermost two shells) |
large_core |
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