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https://github.com/LCPQ/quantum_package
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24 lines
714 B
OCaml
24 lines
714 B
OCaml
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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[@@deriving sexp]
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(** String conversion functions *)
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val of_string : string -> t
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val to_string : t -> string
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val to_long_string : t -> string
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(** Properties *)
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val to_charge : t -> Charge.t
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val of_charge : Charge.t -> t
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val covalent_radius : t -> Qptypes.Positive_float.t
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val vdw_radius : t -> Qptypes.Positive_float.t
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val mass : t -> Qptypes.Positive_float.t
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