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ocaml/Element.ml
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ocaml/Element.ml
@ -3,14 +3,19 @@ open Qptypes
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exception ElementError of string
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type t =
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|X
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type t = 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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|Cs|Ba|La|Hf|Ta|W |Re|Os|Ir|Pt|Au|Hg|Tl|Pb|Bi|Po|At|Rn
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|Fr|Ra|Ac|Rf|Db|Sg|Bh|Hs|Mt|Ds|Rg|Cn|Nh|Fl|Mc|Lv|Ts|Og
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|Ce|Pr|Nd|Pm|Sm|Eu|Gd|Tb|Dy|Ho|Er|Tm|Yb|Lu
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|Th|Pa|U |Np|Pu|Am|Cm|Bk|Cf|Es|Fm|Md|No|Lr
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[@@deriving sexp]
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let of_string x =
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@ -70,7 +75,70 @@ let of_string x =
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| "Te" | "Tellurium" -> Te
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| "I" | "Iodine" -> I
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| "Xe" | "Xenon" -> Xe
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| "Cs" | "Cesium" -> Cs
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| "Ba" | "Barium" -> Ba
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| "La" | "Lanthanum" -> La
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| "Ce" | "Cerium" -> Ce
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| "Pr" | "Praseodymium" -> Pr
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| "Nd" | "Neodymium" -> Nd
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| "Pm" | "Promethium" -> Pm
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| "Sm" | "Samarium" -> Sm
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| "Eu" | "Europium" -> Eu
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| "Gd" | "Gadolinium" -> Gd
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| "Tb" | "Terbium" -> Tb
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| "Dy" | "Dysprosium" -> Dy
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| "Ho" | "Holmium" -> Ho
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| "Er" | "Erbium" -> Er
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| "Tm" | "Thulium" -> Tm
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| "Yb" | "Ytterbium" -> Yb
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| "Lu" | "Lutetium" -> Lu
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| "Hf" | "Hafnium" -> Hf
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| "Ta" | "Tantalum" -> Ta
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| "W" | "Tungsten" -> W
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| "Re" | "Rhenium" -> Re
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| "Os" | "Osmium" -> Os
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| "Ir" | "Iridium" -> Ir
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| "Pt" | "Platinum" -> Pt
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| "Au" | "Gold" -> Au
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| "Hg" | "Mercury" -> Hg
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| "Tl" | "Thallium" -> Tl
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| "Pb" | "Lead" -> Pb
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| "Bi" | "Bismuth" -> Bi
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| "Po" | "Polonium" -> Po
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| "At" | "Astatine" -> At
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| "Rn" | "Radon" -> Rn
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| "Fr" | "Francium" -> Fr
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| "Ra" | "Radium" -> Ra
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| "Ac" | "Actinium" -> Ac
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| "Th" | "Thorium" -> Th
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| "Pa" | "Protactinium" -> Pa
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| "U" | "Uranium" -> U
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| "Np" | "Neptunium" -> Np
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| "Pu" | "Plutonium" -> Pu
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| "Am" | "Americium" -> Am
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| "Cm" | "Curium" -> Cm
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| "Bk" | "Berkelium" -> Bk
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| "Cf" | "Californium" -> Cf
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| "Es" | "Einsteinium" -> Es
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| "Fm" | "Fermium" -> Fm
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| "Md" | "Mendelevium" -> Md
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| "No" | "Nobelium" -> No
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| "Lr" | "Lawrencium" -> Lr
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| "Rf" | "Rutherfordium"-> Rf
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| "Db" | "Dubnium" -> Db
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| "Sg" | "Seaborgium" -> Sg
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| "Bh" | "Bohrium" -> Bh
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| "Hs" | "Hassium" -> Hs
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| "Mt" | "Meitnerium" -> Mt
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| "Ds" | "Darmstadtium" -> Ds
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| "Rg" | "Roentgenium" -> Rg
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| "Cn" | "Copernicium" -> Cn
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| "Nh" | "Nihonium" -> Nh
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| "Fl" | "Flerovium" -> Fl
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| "Mc" | "Moscovium" -> Mc
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| "Lv" | "Livermorium" -> Lv
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| "Ts" | "Tennessine" -> Ts
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| "Og" | "Oganesson" -> Og
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| x -> raise (ElementError ("Element "^x^" unknown"))
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@ -130,7 +198,70 @@ let to_string = function
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| Te -> "Te"
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| I -> "I"
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| Xe -> "Xe"
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| Cs -> "Cs"
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| Ba -> "Ba"
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| La -> "La"
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| Hf -> "Hf"
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| Ta -> "Ta"
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| W -> "W"
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| Re -> "Re"
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| Os -> "Os"
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| Ir -> "Ir"
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| Pt -> "Pt"
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| Au -> "Au"
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| Hg -> "Hg"
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| Tl -> "Tl"
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| Pb -> "Pb"
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| Bi -> "Bi"
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| Po -> "Po"
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| At -> "At"
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| Rn -> "Rn"
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| Fr -> "Fr"
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| Ra -> "Ra"
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| Ac -> "Ac"
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| Rf -> "Rf"
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| Db -> "Db"
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| Sg -> "Sg"
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| Bh -> "Bh"
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| Hs -> "Hs"
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| Mt -> "Mt"
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| Ds -> "Ds"
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| Rg -> "Rg"
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| Cn -> "Cn"
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| Nh -> "Nh"
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| Fl -> "Fl"
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| Mc -> "Mc"
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| Lv -> "Lv"
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| Ts -> "Ts"
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| Og -> "Og"
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| Ce -> "Ce"
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| Pr -> "Pr"
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| Nd -> "Nd"
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| Pm -> "Pm"
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| Sm -> "Sm"
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| Eu -> "Eu"
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| Gd -> "Gd"
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| Tb -> "Tb"
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| Dy -> "Dy"
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| Ho -> "Ho"
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| Er -> "Er"
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| Tm -> "Tm"
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| Yb -> "Yb"
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| Lu -> "Lu"
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| Th -> "Th"
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| Pa -> "Pa"
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| U -> "U"
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| Np -> "Np"
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| Pu -> "Pu"
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| Am -> "Am"
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| Cm -> "Cm"
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| Bk -> "Bk"
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| Cf -> "Cf"
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| Es -> "Es"
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| Fm -> "Fm"
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| Md -> "Md"
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| No -> "No"
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| Lr -> "Lr"
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let to_long_string = function
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@ -189,8 +320,70 @@ let to_long_string = function
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| Te -> "Tellurium"
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| I -> "Iodine"
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| Xe -> "Xenon"
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| Cs -> "Cesium"
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| Ba -> "Barium"
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| La -> "Lanthanum"
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| Ce -> "Cerium"
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| Pr -> "Praseodymium"
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| Nd -> "Neodymium"
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| Pm -> "Promethium"
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| Sm -> "Samarium"
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| Eu -> "Europium"
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| Gd -> "Gadolinium"
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| Tb -> "Terbium"
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| Dy -> "Dysprosium"
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| Ho -> "Holmium"
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| Er -> "Erbium"
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| Tm -> "Thulium"
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| Yb -> "Ytterbium"
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| Lu -> "Lutetium"
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| Hf -> "Hafnium"
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| Ta -> "Tantalum"
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| W -> "Tungsten"
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| Re -> "Rhenium"
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| Os -> "Osmium"
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| Ir -> "Iridium"
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| Pt -> "Platinum"
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| Au -> "Gold"
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| Hg -> "Mercury"
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| Tl -> "Thallium"
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| Pb -> "Lead"
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| Bi -> "Bismuth"
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| Po -> "Polonium"
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| At -> "Astatine"
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| Rn -> "Radon"
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| Fr -> "Francium"
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| Ra -> "Radium"
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| Ac -> "Actinium"
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| Th -> "Thorium"
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| Pa -> "Protactinium"
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| U -> "Uranium"
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| Np -> "Neptunium"
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| Pu -> "Plutonium"
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| Am -> "Americium"
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| Cm -> "Curium"
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| Bk -> "Berkelium"
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| Cf -> "Californium"
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| Es -> "Einsteinium"
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| Fm -> "Fermium"
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| Md -> "Mendelevium"
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| No -> "Nobelium"
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| Lr -> "Lawrencium"
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| Rf -> "Rutherfordium"
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| Db -> "Dubnium"
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| Sg -> "Seaborgium"
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| Bh -> "Bohrium"
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| Hs -> "Hassium"
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| Mt -> "Meitnerium"
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| Ds -> "Darmstadtium"
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| Rg -> "Roentgenium"
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| Cn -> "Copernicium"
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| Nh -> "Nihonium"
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| Fl -> "Flerovium"
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| Mc -> "Moscovium"
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| Lv -> "Livermorium"
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| Ts -> "Tennessine"
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| Og -> "Oganesson"
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let to_charge c =
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let result = match c with
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@ -249,7 +442,70 @@ let to_charge c =
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| Te -> 52
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| I -> 53
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| Xe -> 54
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| Cs -> 55
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| Ba -> 56
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| La -> 57
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| Ce -> 58
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| Pr -> 59
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| Nd -> 60
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| Pm -> 61
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| Sm -> 62
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| Eu -> 63
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| Gd -> 64
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| Tb -> 65
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| Dy -> 66
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| Ho -> 67
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| Er -> 68
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| Tm -> 69
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| Yb -> 70
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| Lu -> 71
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| Hf -> 72
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| Ta -> 73
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| W -> 74
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| Re -> 75
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| Os -> 76
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| Ir -> 77
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| Pt -> 78
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| Au -> 79
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| Hg -> 80
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| Tl -> 81
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| Pb -> 82
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| Bi -> 83
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| Po -> 84
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| At -> 85
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| Rn -> 86
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| Fr -> 87
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| Ra -> 88
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| Ac -> 89
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| Th -> 90
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| Pa -> 91
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| U -> 92
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| Np -> 93
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| Pu -> 94
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| Am -> 95
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| Cm -> 96
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| Bk -> 97
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| Cf -> 98
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| Es -> 99
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| Fm -> 100
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| Md -> 101
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| No -> 102
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| Lr -> 103
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| Rf -> 104
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| Db -> 105
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| Sg -> 106
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| Bh -> 107
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| Hs -> 108
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| Mt -> 109
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| Ds -> 110
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| Rg -> 111
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| Cn -> 112
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| Nh -> 113
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| Fl -> 114
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| Mc -> 115
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| Lv -> 116
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| Ts -> 117
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| Og -> 118
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in Charge.of_int result
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@ -309,49 +565,112 @@ let of_charge c = match (Charge.to_int c) with
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| 52 -> Te
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| 53 -> I
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| 54 -> Xe
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| 55 -> Cs
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| 56 -> Ba
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| 57 -> La
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| 58 -> Ce
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| 59 -> Pr
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| 60 -> Nd
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| 61 -> Pm
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| 62 -> Sm
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| 63 -> Eu
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| 64 -> Gd
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| 65 -> Tb
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| 66 -> Dy
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| 67 -> Ho
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| 68 -> Er
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| 69 -> Tm
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| 70 -> Yb
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| 71 -> Lu
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| 72 -> Hf
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| 73 -> Ta
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| 74 -> W
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| 75 -> Re
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| 76 -> Os
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| 77 -> Ir
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| 78 -> Pt
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| 79 -> Au
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| 80 -> Hg
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| 81 -> Tl
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| 82 -> Pb
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| 83 -> Bi
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| 84 -> Po
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| 85 -> At
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| 86 -> Rn
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| 87 -> Fr
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| 88 -> Ra
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| 89 -> Ac
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| 90 -> Th
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| 91 -> Pa
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| 92 -> U
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| 93 -> Np
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| 94 -> Pu
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| 95 -> Am
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| 96 -> Cm
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| 97 -> Bk
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| 98 -> Cf
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| 99 -> Es
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| 100 -> Fm
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| 101 -> Md
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| 102 -> No
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| 103 -> Lr
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| 104 -> Rf
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| 105 -> Db
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| 106 -> Sg
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| 107 -> Bh
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| 108 -> Hs
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| 109 -> Mt
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| 110 -> Ds
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| 111 -> Rg
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| 112 -> Cn
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| 113 -> Nh
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| 114 -> Fl
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| 115 -> Mc
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| 116 -> Lv
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| 117 -> Ts
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| 118 -> Og
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| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
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let covalent_radius x =
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let result = function
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| X -> 0.
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| H -> 0.37
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| He -> 0.70
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| Li -> 1.23
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| Be -> 0.89
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| B -> 0.90
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| C -> 0.85
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| N -> 0.74
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| O -> 0.74
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| F -> 0.72
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| Ne -> 0.70
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| Na -> 1.00
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| Mg -> 1.36
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| Al -> 1.25
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| Si -> 1.17
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| P -> 1.10
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| S -> 1.10
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| Cl -> 0.99
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| Ar -> 0.70
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| H -> 0.31
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| He -> 0.28
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| Li -> 1.28
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| Be -> 0.96
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| B -> 0.85
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| C -> 0.76
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| N -> 0.71
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| O -> 0.66
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| F -> 0.57
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| Ne -> 0.58
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| Na -> 1.66
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| Mg -> 1.41
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| Al -> 1.21
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| Si -> 1.11
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| P -> 1.07
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| S -> 1.05
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| Cl -> 1.02
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| Ar -> 1.06
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| K -> 2.03
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| Ca -> 1.74
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| Sc -> 1.44
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| Ti -> 1.32
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| V -> 1.22
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| Cr -> 0.00
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| Mn -> 1.16
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| Fe -> 0.00
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| Co -> 1.15
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| Ni -> 1.17
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| Cu -> 1.25
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| Zn -> 1.25
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| Ga -> 1.20
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| Ge -> 1.21
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| As -> 1.16
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| Se -> 0.70
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| Br -> 1.24
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| Kr -> 1.91
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| Ca -> 1.76
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| Sc -> 1.70
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| Ti -> 1.60
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| V -> 1.53
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| Cr -> 1.39
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| Mn -> 1.39
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| Fe -> 1.32
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| Co -> 1.26
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| Ni -> 1.24
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| Cu -> 1.32
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| Zn -> 1.22
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| Ga -> 1.22
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| Ge -> 1.20
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| As -> 1.19
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| Se -> 1.20
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| Br -> 1.20
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| Kr -> 1.16
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| Rb -> 2.20
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| Sr -> 1.95
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| Y -> 1.90
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@ -370,112 +689,241 @@ let covalent_radius x =
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| Te -> 1.38
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| I -> 1.39
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| Xe -> 1.40
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| Pt -> 1.30
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| Cs -> 2.44
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| Ba -> 2.15
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| La -> 2.07
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| Ce -> 2.04
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| Pr -> 2.03
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| Nd -> 2.01
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| Pm -> 1.99
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| Sm -> 1.98
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| Eu -> 1.98
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| Gd -> 1.96
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| Tb -> 1.94
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| Dy -> 1.92
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| Ho -> 1.92
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| Er -> 1.89
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| Tm -> 1.90
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| Yb -> 1.87
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| Lu -> 1.87
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| Hf -> 1.75
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| Ta -> 1.70
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| W -> 1.62
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| Re -> 1.51
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| Os -> 1.44
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| Ir -> 1.41
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| Pt -> 1.36
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| Au -> 1.36
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| Hg -> 1.32
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| Tl -> 1.45
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| Pb -> 1.46
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| Bi -> 1.48
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| Po -> 1.40
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| At -> 1.50
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| Rn -> 1.50
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| Fr -> 2.60
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| Ra -> 2.21
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| Ac -> 2.15
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| Th -> 2.06
|
||||
| Pa -> 2.00
|
||||
| U -> 1.96
|
||||
| Np -> 1.90
|
||||
| Pu -> 1.87
|
||||
| Am -> 1.80
|
||||
| Cm -> 1.69
|
||||
| Bk -> raise (ElementError "Covalent radius not defined for Bk")
|
||||
| Cf -> raise (ElementError "Covalent radius not defined for Cf")
|
||||
| Es -> raise (ElementError "Covalent radius not defined for Es")
|
||||
| Fm -> raise (ElementError "Covalent radius not defined for Fm")
|
||||
| Md -> raise (ElementError "Covalent radius not defined for Md")
|
||||
| No -> raise (ElementError "Covalent radius not defined for No")
|
||||
| Lr -> raise (ElementError "Covalent radius not defined for Lr")
|
||||
| Rf -> raise (ElementError "Covalent radius not defined for Rf")
|
||||
| Db -> raise (ElementError "Covalent radius not defined for Db")
|
||||
| Sg -> raise (ElementError "Covalent radius not defined for Sg")
|
||||
| Bh -> raise (ElementError "Covalent radius not defined for Bh")
|
||||
| Hs -> raise (ElementError "Covalent radius not defined for Hs")
|
||||
| Mt -> raise (ElementError "Covalent radius not defined for Mt")
|
||||
| Ds -> raise (ElementError "Covalent radius not defined for Ds")
|
||||
| Rg -> raise (ElementError "Covalent radius not defined for Rg")
|
||||
| Cn -> raise (ElementError "Covalent radius not defined for Cn")
|
||||
| Nh -> raise (ElementError "Covalent radius not defined for Nh")
|
||||
| Fl -> raise (ElementError "Covalent radius not defined for Fl")
|
||||
| Mc -> raise (ElementError "Covalent radius not defined for Mc")
|
||||
| Lv -> raise (ElementError "Covalent radius not defined for Lv")
|
||||
| Ts -> raise (ElementError "Covalent radius not defined for Ts")
|
||||
| Og -> raise (ElementError "Covalent radius not defined for Og")
|
||||
in
|
||||
Units.angstrom_to_bohr *. (result x)
|
||||
|> Positive_float.of_float
|
||||
|
||||
|
||||
let vdw_radius x =
|
||||
let result = function
|
||||
| X -> 0.
|
||||
| H -> 1.20
|
||||
| He -> 1.70
|
||||
| Li -> 1.70
|
||||
| Be -> 1.70
|
||||
| B -> 1.70
|
||||
| C -> 1.70
|
||||
| N -> 1.55
|
||||
| O -> 1.52
|
||||
| F -> 1.47
|
||||
| Ne -> 1.70
|
||||
| Na -> 1.70
|
||||
| Mg -> 1.70
|
||||
| Al -> 1.94
|
||||
| Si -> 2.10
|
||||
| P -> 1.80
|
||||
| S -> 1.80
|
||||
| Cl -> 1.75
|
||||
| Ar -> 1.70
|
||||
| K -> 1.70
|
||||
| Ca -> 1.70
|
||||
| Sc -> 1.70
|
||||
| Ti -> 1.70
|
||||
| V -> 1.98
|
||||
| Cr -> 1.94
|
||||
| Mn -> 1.93
|
||||
| Fe -> 1.93
|
||||
| Co -> 1.92
|
||||
| Ni -> 1.70
|
||||
| Cu -> 1.70
|
||||
| Zn -> 1.70
|
||||
| Ga -> 2.02
|
||||
| Ge -> 1.70
|
||||
| As -> 1.96
|
||||
| Se -> 1.70
|
||||
| Br -> 2.10
|
||||
| Kr -> 1.70
|
||||
| Rb -> 3.03
|
||||
| Sr -> 2.49
|
||||
| Y -> 0.
|
||||
| Zr -> 0.
|
||||
| Nb -> 0.
|
||||
| Mo -> 0.
|
||||
| Tc -> 0.
|
||||
| Ru -> 0.
|
||||
| Rh -> 0.
|
||||
| Pd -> 1.63
|
||||
| Ag -> 1.72
|
||||
| Cd -> 1.58
|
||||
| In -> 1.93
|
||||
| Sn -> 2.17
|
||||
| Sb -> 2.06
|
||||
| Te -> 2.06
|
||||
| I -> 1.98
|
||||
| Xe -> 2.16
|
||||
| Pt -> 1.75
|
||||
| X -> Some 0.
|
||||
| H -> Some 1.20
|
||||
| He -> Some 1.40
|
||||
| Li -> Some 1.82
|
||||
| Be -> None
|
||||
| B -> None
|
||||
| C -> Some 1.70
|
||||
| N -> Some 1.55
|
||||
| O -> Some 1.52
|
||||
| F -> Some 1.47
|
||||
| Ne -> Some 1.54
|
||||
| Na -> Some 2.27
|
||||
| Mg -> Some 1.73
|
||||
| Al -> Some 1.94
|
||||
| Si -> Some 2.10
|
||||
| P -> Some 1.80
|
||||
| S -> Some 1.80
|
||||
| Cl -> Some 1.75
|
||||
| Ar -> Some 1.88
|
||||
| K -> Some 2.75
|
||||
| Ca -> None
|
||||
| Sc -> None
|
||||
| Ti -> None
|
||||
| V -> Some 1.98
|
||||
| Cr -> Some 1.94
|
||||
| Mn -> Some 1.93
|
||||
| Fe -> Some 1.93
|
||||
| Co -> Some 1.92
|
||||
| Ni -> Some 1.63
|
||||
| Cu -> Some 1.40
|
||||
| Zn -> Some 1.39
|
||||
| Ga -> Some 1.87
|
||||
| Ge -> None
|
||||
| As -> Some 1.85
|
||||
| Se -> Some 1.90
|
||||
| Br -> Some 1.85
|
||||
| Kr -> Some 2.02
|
||||
| Rb -> Some 3.03
|
||||
| Sr -> Some 2.49
|
||||
| Y -> None
|
||||
| Zr -> None
|
||||
| Nb -> None
|
||||
| Mo -> None
|
||||
| Tc -> None
|
||||
| Ru -> None
|
||||
| Rh -> None
|
||||
| Pd -> Some 1.63
|
||||
| Ag -> Some 1.72
|
||||
| Cd -> Some 1.58
|
||||
| In -> Some 1.93
|
||||
| Sn -> Some 2.17
|
||||
| Sb -> Some 2.06
|
||||
| Te -> Some 2.06
|
||||
| I -> Some 1.98
|
||||
| Xe -> Some 2.16
|
||||
| Cs -> None
|
||||
| Ba -> None
|
||||
| La -> None
|
||||
| Ce -> None
|
||||
| Pr -> None
|
||||
| Nd -> None
|
||||
| Pm -> None
|
||||
| Sm -> None
|
||||
| Eu -> None
|
||||
| Gd -> None
|
||||
| Tb -> None
|
||||
| Dy -> None
|
||||
| Ho -> None
|
||||
| Er -> None
|
||||
| Tm -> None
|
||||
| Yb -> None
|
||||
| Lu -> None
|
||||
| Hf -> None
|
||||
| Ta -> None
|
||||
| W -> None
|
||||
| Re -> None
|
||||
| Os -> None
|
||||
| Ir -> None
|
||||
| Pt -> Some 1.75
|
||||
| Au -> Some 1.66
|
||||
| Hg -> Some 1.55
|
||||
| Tl -> Some 1.96
|
||||
| Pb -> Some 2.02
|
||||
| Bi -> None
|
||||
| Po -> None
|
||||
| At -> None
|
||||
| Rn -> None
|
||||
| Fr -> None
|
||||
| Ra -> None
|
||||
| Ac -> None
|
||||
| Th -> None
|
||||
| Pa -> None
|
||||
| U -> Some 1.86
|
||||
| Np -> None
|
||||
| Pu -> None
|
||||
| Am -> None
|
||||
| Cm -> None
|
||||
| Bk -> None
|
||||
| Cf -> None
|
||||
| Es -> None
|
||||
| Fm -> None
|
||||
| Md -> None
|
||||
| No -> None
|
||||
| Lr -> None
|
||||
| Rf -> None
|
||||
| Db -> None
|
||||
| Sg -> None
|
||||
| Bh -> None
|
||||
| Hs -> None
|
||||
| Mt -> None
|
||||
| Ds -> None
|
||||
| Rg -> None
|
||||
| Cn -> None
|
||||
| Nh -> None
|
||||
| Fl -> None
|
||||
| Mc -> None
|
||||
| Lv -> None
|
||||
| Ts -> None
|
||||
| Og -> None
|
||||
in
|
||||
Units.angstrom_to_bohr *. (result x)
|
||||
|> Positive_float.of_float
|
||||
match result x with
|
||||
| Some y -> Some (Positive_float.of_float @@ Units.angstrom_to_bohr *. y )
|
||||
| None -> None
|
||||
|
||||
|
||||
let mass x =
|
||||
let result = function
|
||||
| X -> 0.
|
||||
| H -> 1.0079
|
||||
| He -> 4.00260
|
||||
| He -> 4.002602
|
||||
| Li -> 6.941
|
||||
| Be -> 9.01218
|
||||
| Be -> 9.0121831
|
||||
| B -> 10.81
|
||||
| C -> 12.011
|
||||
| N -> 14.0067
|
||||
| O -> 15.9994
|
||||
| F -> 18.998403
|
||||
| Ne -> 20.179
|
||||
| Na -> 22.98977
|
||||
| F -> 18.998403163
|
||||
| Ne -> 20.1797
|
||||
| Na -> 22.98976928
|
||||
| Mg -> 24.305
|
||||
| Al -> 26.98154
|
||||
| Al -> 26.9815385
|
||||
| Si -> 28.0855
|
||||
| P -> 30.97376
|
||||
| P -> 30.973761998
|
||||
| S -> 32.06
|
||||
| Cl -> 35.453
|
||||
| Ar -> 39.948
|
||||
| K -> 39.0983
|
||||
| Ca -> 40.08
|
||||
| Sc -> 44.9559
|
||||
| Ti -> 47.90
|
||||
| Ca -> 40.078
|
||||
| Sc -> 44.955908
|
||||
| Ti -> 47.867
|
||||
| V -> 50.9415
|
||||
| Cr -> 51.996
|
||||
| Mn -> 54.9380
|
||||
| Fe -> 55.9332
|
||||
| Co -> 58.9332
|
||||
| Ni -> 58.70
|
||||
| Cr -> 51.9961
|
||||
| Mn -> 54.938044
|
||||
| Fe -> 55.845
|
||||
| Co -> 58.933194
|
||||
| Ni -> 58.6934
|
||||
| Cu -> 63.546
|
||||
| Zn -> 65.38
|
||||
| Ga -> 69.72
|
||||
| Ge -> 72.59
|
||||
| As -> 74.9216
|
||||
| Se -> 78.96
|
||||
| Ga -> 69.723
|
||||
| Ge -> 72.630
|
||||
| As -> 74.921595
|
||||
| Se -> 78.971
|
||||
| Br -> 79.904
|
||||
| Kr -> 83.80
|
||||
| Kr -> 83.798
|
||||
| Rb -> 85.4678
|
||||
| Sr -> 87.62
|
||||
| Y -> 88.90584
|
||||
@ -494,7 +942,70 @@ let mass x =
|
||||
| Te -> 127.60
|
||||
| I -> 126.90447
|
||||
| Xe -> 131.293
|
||||
| Cs -> 132.90545196
|
||||
| Ba -> 137.327
|
||||
| La -> 138.90547
|
||||
| Ce -> 140.116
|
||||
| Pr -> 140.90766
|
||||
| Nd -> 144.242
|
||||
| Pm -> 145.
|
||||
| Sm -> 150.36
|
||||
| Eu -> 151.964
|
||||
| Gd -> 157.25
|
||||
| Tb -> 158.92535
|
||||
| Dy -> 162.500
|
||||
| Ho -> 164.93033
|
||||
| Er -> 167.259
|
||||
| Tm -> 168.93422
|
||||
| Yb -> 173.045
|
||||
| Lu -> 174.9668
|
||||
| Hf -> 178.49
|
||||
| Ta -> 180.94788
|
||||
| W -> 183.84
|
||||
| Re -> 186.207
|
||||
| Os -> 190.23
|
||||
| Ir -> 192.217
|
||||
| Pt -> 195.084
|
||||
| Au -> 196.966569
|
||||
| Hg -> 200.592
|
||||
| Tl -> 204.38
|
||||
| Pb -> 207.2
|
||||
| Bi -> 208.98040
|
||||
| Po -> 209.
|
||||
| At -> 210.
|
||||
| Rn -> 222.
|
||||
| Fr -> 223.
|
||||
| Ra -> 226.
|
||||
| Ac -> 227.
|
||||
| Th -> 232.0377
|
||||
| Pa -> 231.03588
|
||||
| U -> 238.02891
|
||||
| Np -> 237.
|
||||
| Pu -> 244.
|
||||
| Am -> 243.
|
||||
| Cm -> 247.
|
||||
| Bk -> 247.
|
||||
| Cf -> 251.
|
||||
| Es -> 252.
|
||||
| Fm -> 257.
|
||||
| Md -> 258.
|
||||
| No -> 259.
|
||||
| Lr -> 262.
|
||||
| Rf -> 267.
|
||||
| Db -> 270.
|
||||
| Sg -> 269.
|
||||
| Bh -> 270.
|
||||
| Hs -> 270.
|
||||
| Mt -> 278.
|
||||
| Ds -> 281.
|
||||
| Rg -> 281.
|
||||
| Cn -> 285.
|
||||
| Nh -> 286.
|
||||
| Fl -> 289.
|
||||
| Mc -> 289.
|
||||
| Lv -> 293.
|
||||
| Ts -> 293.
|
||||
| Og -> 294.
|
||||
in
|
||||
result x
|
||||
|> Positive_float.of_float
|
||||
|
||||
@ -1,13 +1,18 @@
|
||||
exception ElementError of string
|
||||
|
||||
type t =
|
||||
|X
|
||||
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
|
||||
|Cs|Ba|La|Hf|Ta|W |Re|Os|Ir|Pt|Au|Hg|Tl|Pb|Bi|Po|At|Rn
|
||||
|Fr|Ra|Ac|Rf|Db|Sg|Bh|Hs|Mt|Ds|Rg|Cn|Nh|Fl|Mc|Lv|Ts|Og
|
||||
|
||||
|Ce|Pr|Nd|Pm|Sm|Eu|Gd|Tb|Dy|Ho|Er|Tm|Yb|Lu
|
||||
|Th|Pa|U |Np|Pu|Am|Cm|Bk|Cf|Es|Fm|Md|No|Lr
|
||||
|
||||
[@@deriving sexp]
|
||||
|
||||
(** String conversion functions *)
|
||||
@ -19,5 +24,5 @@ val to_long_string : t -> string
|
||||
val to_charge : t -> Charge.t
|
||||
val of_charge : Charge.t -> t
|
||||
val covalent_radius : t -> Qptypes.Positive_float.t
|
||||
val vdw_radius : t -> Qptypes.Positive_float.t
|
||||
val vdw_radius : t -> Qptypes.Positive_float.t option
|
||||
val mass : t -> Qptypes.Positive_float.t
|
||||
|
||||
Loading…
Reference in New Issue
Block a user