mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 23:23:57 +01:00
172 lines
2.9 KiB
OCaml
172 lines
2.9 KiB
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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;;
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let of_string = function
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| "X" | "Dummy" -> X
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| "H" | "Hydrogen" -> H
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| "He" | "Helium" -> He
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| "Li" | "Lithium" -> Li
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| "Be" | "Beryllium" -> Be
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| "B" | "Boron" -> B
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| "C" | "Carbon" -> C
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| "N" | "Nitrogen" -> N
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| "O" | "Oxygen" -> O
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| "F" | "Fluorine" -> F
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| "Ne" | "Neon" -> Ne
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| "Na" | "Sodium" -> Na
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| "Mg" | "Magnesium" -> Mg
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| "Al" | "Aluminum" -> Al
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| "Si" | "Silicon" -> Si
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| "P" | "Phosphorus" -> P
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| "S" | "Sulfur" -> S
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| "Cl" | "Chlorine" -> Cl
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| "Ar" | "Argon" -> Ar
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| "K" | "Potassium" -> K
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| "Ca" | "Calcium" -> Ca
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| "Sc" | "Scandium" -> Sc
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| "Ti" | "Titanium" -> Ti
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| "V" | "Vanadium" -> V
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| "Cr" | "Chromium" -> Cr
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| "Mn" | "Manganese" -> Mn
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| "Fe" | "Iron" -> Fe
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| "Co" | "Cobalt" -> Co
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| "Ni" | "Nickel" -> Ni
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| "Cu" | "Copper" -> Cu
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| "Zn" | "Zinc" -> Zn
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| "Ga" | "Gallium" -> Ga
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| "Ge" | "Germanium" -> Ge
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| "As" | "Arsenic" -> As
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| "Se" | "Selenium" -> Se
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| "Br" | "Bromine" -> Br
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| "Kr" | "Krypton" -> Kr
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| x -> raise (ElementError ("Atom "^x^" unknown"))
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;;
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let to_string = function
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| X -> "X"
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| H -> "H"
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| He -> "He"
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| Li -> "Li"
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| Be -> "Be"
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| B -> "B"
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| C -> "C"
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| N -> "N"
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| O -> "O"
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| F -> "F"
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| Ne -> "Ne"
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| Na -> "Na"
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| Mg -> "Mg"
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| Al -> "Al"
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| Si -> "Si"
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| P -> "P"
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| S -> "S"
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| Cl -> "Cl"
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| Ar -> "Ar"
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| K -> "K"
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| Ca -> "Ca"
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| Sc -> "Sc"
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| Ti -> "Ti"
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| V -> "V"
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| Cr -> "Cr"
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| Mn -> "Mn"
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| Fe -> "Fe"
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| Co -> "Co"
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| Ni -> "Ni"
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| Cu -> "Cu"
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| Zn -> "Zn"
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| Ga -> "Ga"
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| Ge -> "Ge"
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| As -> "As"
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| Se -> "Se"
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| Br -> "Br"
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| Kr -> "Kr"
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;;
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let to_long_string = function
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| X -> "Dummy"
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| H -> "Hydrogen"
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| He -> "Helium"
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| Li -> "Lithium"
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| Be -> "Beryllium"
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| B -> "Boron"
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| C -> "Carbon"
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| N -> "Nitrogen"
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| O -> "Oxygen"
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| F -> "Fluorine"
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| Ne -> "Neon"
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| Na -> "Sodium"
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| Mg -> "Magnesium"
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| Al -> "Aluminum"
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| Si -> "Silicon"
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| P -> "Phosphorus"
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| S -> "Sulfur"
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| Cl -> "Chlorine"
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| Ar -> "Argon"
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| K -> "Potassium"
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| Ca -> "Calcium"
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| Sc -> "Scandium"
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| Ti -> "Titanium"
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| V -> "Vanadium"
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| Cr -> "Chromium"
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| Mn -> "Manganese"
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| Fe -> "Iron"
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| Co -> "Cobalt"
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| Ni -> "Nickel"
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| Cu -> "Copper"
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| Zn -> "Zinc"
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| Ga -> "Gallium"
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| Ge -> "Germanium"
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| As -> "Arsenic"
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| Se -> "Selenium"
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| Br -> "Bromine"
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| Kr -> "Krypton"
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;;
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let charge = function
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| X -> 0
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| H -> 1
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| He -> 2
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| Li -> 3
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| Be -> 4
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| B -> 5
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| C -> 6
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| N -> 7
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| O -> 8
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| F -> 9
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| Ne -> 10
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| Na -> 11
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| Mg -> 12
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| Al -> 13
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| Si -> 14
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| P -> 15
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| S -> 16
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| Cl -> 17
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| Ar -> 18
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| K -> 19
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| Ca -> 20
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| Sc -> 21
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| Ti -> 22
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| V -> 23
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| Cr -> 24
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| Mn -> 25
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| Fe -> 26
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| Co -> 27
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| Ni -> 28
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| Cu -> 29
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| Zn -> 30
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| Ga -> 31
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| Ge -> 32
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| As -> 33
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| Se -> 34
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| Br -> 35
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| Kr -> 36
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;;
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