mirror of https://gitlab.com/scemama/QCaml.git
206 lines
11 KiB
OCaml
206 lines
11 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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|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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let of_string x =
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match (String.capitalize_ascii (String.lowercase_ascii x)) with
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| "X" | "Dummy" -> X | "H" | "Hydrogen" -> H
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| "He" | "Helium" -> He | "Li" | "Lithium" -> Li
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| "Be" | "Beryllium" -> Be | "B" | "Boron" -> B
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| "C" | "Carbon" -> C | "N" | "Nitrogen" -> N
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| "O" | "Oxygen" -> O | "F" | "Fluorine" -> F
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| "Ne" | "Neon" -> Ne | "Na" | "Sodium" -> Na
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| "Mg" | "Magnesium" -> Mg | "Al" | "Aluminum" -> Al
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| "Si" | "Silicon" -> Si | "P" | "Phosphorus" -> P
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| "S" | "Sulfur" -> S | "Cl" | "Chlorine" -> Cl
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| "Ar" | "Argon" -> Ar | "K" | "Potassium" -> K
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| "Ca" | "Calcium" -> Ca | "Sc" | "Scandium" -> Sc
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| "Ti" | "Titanium" -> Ti | "V" | "Vanadium" -> V
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| "Cr" | "Chromium" -> Cr | "Mn" | "Manganese" -> Mn
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| "Fe" | "Iron" -> Fe | "Co" | "Cobalt" -> Co
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| "Ni" | "Nickel" -> Ni | "Cu" | "Copper" -> Cu
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| "Zn" | "Zinc" -> Zn | "Ga" | "Gallium" -> Ga
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| "Ge" | "Germanium" -> Ge | "As" | "Arsenic" -> As
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| "Se" | "Selenium" -> Se | "Br" | "Bromine" -> Br
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| "Kr" | "Krypton" -> Kr | "Rb" | "Rubidium" -> Rb
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| "Sr" | "Strontium" -> Sr | "Y" | "Yttrium" -> Y
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| "Zr" | "Zirconium" -> Zr | "Nb" | "Niobium" -> Nb
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| "Mo" | "Molybdenum" -> Mo | "Tc" | "Technetium" -> Tc
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| "Ru" | "Ruthenium" -> Ru | "Rh" | "Rhodium" -> Rh
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| "Pd" | "Palladium" -> Pd | "Ag" | "Silver" -> Ag
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| "Cd" | "Cadmium" -> Cd | "In" | "Indium" -> In
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| "Sn" | "Tin" -> Sn | "Sb" | "Antimony" -> Sb
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| "Te" | "Tellurium" -> Te | "I" | "Iodine" -> I
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| "Xe" | "Xenon" -> Xe | "Pt" | "Platinum" -> Pt
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| x -> raise (ElementError ("Element "^x^" unknown"))
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let to_string = function
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| X -> "X" | H -> "H" | He -> "He" | Li -> "Li"
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| Be -> "Be" | B -> "B" | C -> "C" | N -> "N"
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| O -> "O" | F -> "F" | Ne -> "Ne" | Na -> "Na"
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| Mg -> "Mg" | Al -> "Al" | Si -> "Si" | P -> "P"
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| S -> "S" | Cl -> "Cl" | Ar -> "Ar" | K -> "K"
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| Ca -> "Ca" | Sc -> "Sc" | Ti -> "Ti" | V -> "V"
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| Cr -> "Cr" | Mn -> "Mn" | Fe -> "Fe" | Co -> "Co"
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| Ni -> "Ni" | Cu -> "Cu" | Zn -> "Zn" | Ga -> "Ga"
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| Ge -> "Ge" | As -> "As" | Se -> "Se" | Br -> "Br"
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| Kr -> "Kr" | Rb -> "Rb" | Sr -> "Sr" | Y -> "Y"
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| Zr -> "Zr" | Nb -> "Nb" | Mo -> "Mo" | Tc -> "Tc"
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| Ru -> "Ru" | Rh -> "Rh" | Pd -> "Pd" | Ag -> "Ag"
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| Cd -> "Cd" | In -> "In" | Sn -> "Sn" | Sb -> "Sb"
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| Te -> "Te" | I -> "I" | Xe -> "Xe" | Pt -> "Pt"
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let to_long_string = function
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| X -> "Dummy" | H -> "Hydrogen" | He -> "Helium"
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| Li -> "Lithium" | Be -> "Beryllium" | B -> "Boron"
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| C -> "Carbon" | N -> "Nitrogen" | O -> "Oxygen"
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| F -> "Fluorine" | Ne -> "Neon" | Na -> "Sodium"
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| Mg -> "Magnesium" | Al -> "Aluminum" | Si -> "Silicon"
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| P -> "Phosphorus" | S -> "Sulfur" | Cl -> "Chlorine"
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| Ar -> "Argon" | K -> "Potassium" | Ca -> "Calcium"
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| Sc -> "Scandium" | Ti -> "Titanium" | V -> "Vanadium"
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| Cr -> "Chromium" | Mn -> "Manganese" | Fe -> "Iron"
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| Co -> "Cobalt" | Ni -> "Nickel" | Cu -> "Copper"
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| Zn -> "Zinc" | Ga -> "Gallium" | Ge -> "Germanium"
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| As -> "Arsenic" | Se -> "Selenium" | Br -> "Bromine"
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| Kr -> "Krypton" | Rb -> "Rubidium" | Sr -> "Strontium"
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| Y -> "Yttrium" | Zr -> "Zirconium" | Nb -> "Niobium"
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| Mo -> "Molybdenum" | Tc -> "Technetium" | Ru -> "Ruthenium"
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| Rh -> "Rhodium" | Pd -> "Palladium" | Ag -> "Silver"
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| Cd -> "Cadmium" | In -> "Indium" | Sn -> "Tin"
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| Sb -> "Antimony" | Te -> "Tellurium" | I -> "Iodine"
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| Xe -> "Xenon" | Pt -> "Platinum"
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let to_int = function
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| X -> 0 | H -> 1 | He -> 2 | Li -> 3
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| Be -> 4 | B -> 5 | C -> 6 | N -> 7
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| O -> 8 | F -> 9 | Ne -> 10 | Na -> 11
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| Mg -> 12 | Al -> 13 | Si -> 14 | P -> 15
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| S -> 16 | Cl -> 17 | Ar -> 18 | K -> 19
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| Ca -> 20 | Sc -> 21 | Ti -> 22 | V -> 23
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| Cr -> 24 | Mn -> 25 | Fe -> 26 | Co -> 27
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| Ni -> 28 | Cu -> 29 | Zn -> 30 | Ga -> 31
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| Ge -> 32 | As -> 33 | Se -> 34 | Br -> 35
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| Kr -> 36 | Rb -> 37 | Sr -> 38 | Y -> 39
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| Zr -> 40 | Nb -> 41 | Mo -> 42 | Tc -> 43
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| Ru -> 44 | Rh -> 45 | Pd -> 46 | Ag -> 47
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| Cd -> 48 | In -> 49 | Sn -> 50 | Sb -> 51
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| Te -> 52 | I -> 53 | Xe -> 54 | Pt -> 78
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let to_charge c =
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to_int c |> Charge.of_int
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let of_int = function
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| 0 -> X | 1 -> H | 2 -> He | 3 -> Li
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| 4 -> Be | 5 -> B | 6 -> C | 7 -> N
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| 8 -> O | 9 -> F | 10 -> Ne | 11 -> Na
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| 12 -> Mg | 13 -> Al | 14 -> Si | 15 -> P
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| 16 -> S | 17 -> Cl | 18 -> Ar | 19 -> K
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| 20 -> Ca | 21 -> Sc | 22 -> Ti | 23 -> V
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| 24 -> Cr | 25 -> Mn | 26 -> Fe | 27 -> Co
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| 28 -> Ni | 29 -> Cu | 30 -> Zn | 31 -> Ga
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| 32 -> Ge | 33 -> As | 34 -> Se | 35 -> Br
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| 36 -> Kr | 37 -> Rb | 38 -> Sr | 39 -> Y
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| 40 -> Zr | 41 -> Nb | 42 -> Mo | 43 -> Tc
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| 44 -> Ru | 45 -> Rh | 46 -> Pd | 47 -> Ag
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| 48 -> Cd | 49 -> In | 50 -> Sn | 51 -> Sb
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| 52 -> Te | 53 -> I | 54 -> Xe | 78 -> Pt
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| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
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let of_charge c =
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Charge.to_int c |> of_int
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let covalent_radius x =
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let result = function
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| X -> 0. | H -> 0.37 | He -> 0.70 | Li -> 1.23
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| Be -> 0.89 | B -> 0.90 | C -> 0.85 | N -> 0.74
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| O -> 0.74 | F -> 0.72 | Ne -> 0.70 | Na -> 1.00
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| Mg -> 1.36 | Al -> 1.25 | Si -> 1.17 | P -> 1.10
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| S -> 1.10 | Cl -> 0.99 | Ar -> 0.70 | K -> 2.03
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| Ca -> 1.74 | Sc -> 1.44 | Ti -> 1.32 | V -> 1.22
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| Cr -> 0.00 | Mn -> 1.16 | Fe -> 0.00 | Co -> 1.15
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| Ni -> 1.17 | Cu -> 1.25 | Zn -> 1.25 | Ga -> 1.20
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| Ge -> 1.21 | As -> 1.16 | Se -> 0.70 | Br -> 1.24
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| Kr -> 1.91 | Rb -> 2.20 | Sr -> 1.95 | Y -> 1.90
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| Zr -> 1.75 | Nb -> 1.64 | Mo -> 1.54 | Tc -> 1.47
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| Ru -> 1.46 | Rh -> 1.42 | Pd -> 1.39 | Ag -> 1.45
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| Cd -> 1.44 | In -> 1.42 | Sn -> 1.39 | Sb -> 1.39
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| Te -> 1.38 | I -> 1.39 | Xe -> 1.40 | Pt -> 1.30
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in
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Constants.a0 *. (result x)
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|> NonNegativeFloat.of_float
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let vdw_radius x =
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let result = function
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| X -> 0. | H -> 1.20 | He -> 1.70 | Li -> 1.70
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| Be -> 1.70 | B -> 1.70 | C -> 1.70 | N -> 1.55
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| O -> 1.52 | F -> 1.47 | Ne -> 1.70 | Na -> 1.70
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| Mg -> 1.70 | Al -> 1.94 | Si -> 2.10 | P -> 1.80
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| S -> 1.80 | Cl -> 1.75 | Ar -> 1.70 | K -> 1.70
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| Ca -> 1.70 | Sc -> 1.70 | Ti -> 1.70 | V -> 1.98
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| Cr -> 1.94 | Mn -> 1.93 | Fe -> 1.93 | Co -> 1.92
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| Ni -> 1.70 | Cu -> 1.70 | Zn -> 1.70 | Ga -> 2.02
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| Ge -> 1.70 | As -> 1.96 | Se -> 1.70 | Br -> 2.10
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| Kr -> 1.70 | Rb -> 3.03 | Sr -> 2.49 | Y -> 0.
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| Zr -> 0. | Nb -> 0. | Mo -> 0. | Tc -> 0.
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| Ru -> 0. | Rh -> 0. | Pd -> 1.63 | Ag -> 1.72
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| Cd -> 1.58 | In -> 1.93 | Sn -> 2.17 | Sb -> 2.06
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| Te -> 2.06 | I -> 1.98 | Xe -> 2.16 | Pt -> 1.75
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in
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Constants.a0 *. (result x)
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|> NonNegativeFloat.of_float
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let mass c =
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begin
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match c with
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| X -> 0. | H -> 1.0079 | He -> 4.00260 | Li -> 6.941
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| Be -> 9.01218 | B -> 10.81 | C -> 12.011 | N -> 14.0067
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| O -> 15.9994 | F -> 18.998403 | Ne -> 20.179 | Na -> 22.98977
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| Mg -> 24.305 | Al -> 26.98154 | Si -> 28.0855 | P -> 30.97376
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| S -> 32.06 | Cl -> 35.453 | Ar -> 39.948 | K -> 39.0983
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| Ca -> 40.08 | Sc -> 44.9559 | Ti -> 47.90 | V -> 50.9415
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| Cr -> 51.996 | Mn -> 54.9380 | Fe -> 55.9332 | Co -> 58.9332
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| Ni -> 58.70 | Cu -> 63.546 | Zn -> 65.38 | Ga -> 69.72
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| Ge -> 72.59 | As -> 74.9216 | Se -> 78.96 | Br -> 79.904
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| Kr -> 83.80 | Rb -> 85.4678 | Sr -> 87.62 | Y -> 88.90584
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| Zr -> 91.224 | Nb -> 92.90637 | Mo -> 95.95 | Tc -> 98.
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| Ru -> 101.07 | Rh -> 102.90550 | Pd -> 106.42 | Ag -> 107.8682
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| Cd -> 112.414 | In -> 114.818 | Sn -> 118.710 | Sb -> 121.760
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| Te -> 127.60 | I -> 126.90447 | Xe -> 131.293 | Pt -> 195.084
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end
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|> Mass.of_float
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let small_core = function
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| X -> 0 | H -> 0 | He -> 0 | Li -> 2
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| Be -> 2 | B -> 2 | C -> 2 | N -> 2
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| O -> 2 | F -> 2 | Ne -> 2 | Na -> 10
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| Mg -> 10 | Al -> 10 | Si -> 10 | P -> 10
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| S -> 10 | Cl -> 10 | Ar -> 10 | K -> 10
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| Ca -> 10 | Sc -> 10 | Ti -> 10 | V -> 10
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| Cr -> 10 | Mn -> 10 | Fe -> 10 | Co -> 10
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| Ni -> 10 | Cu -> 10 | Zn -> 10 | Ga -> 10
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| Ge -> 10 | As -> 10 | Se -> 10 | Br -> 10
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| Kr -> 10 | Rb -> 28 | Sr -> 28 | Y -> 28
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| Zr -> 28 | Nb -> 28 | Mo -> 28 | Tc -> 28
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| Ru -> 28 | Rh -> 28 | Pd -> 28 | Ag -> 28
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| Cd -> 28 | In -> 28 | Sn -> 28 | Sb -> 28
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| Te -> 28 | I -> 28 | Xe -> 28 | Pt -> 60
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