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Periodic table up to Xe

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This commit is contained in:
Anthony Scemama 2016-07-04 18:01:04 +02:00
parent 025911df0b
commit 1157e22fab
2 changed files with 183 additions and 37 deletions
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219
ocaml/Element.ml
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@ -9,6 +9,7 @@ type t =
|Li|Be |B |C |N |O |F |Ne |Li|Be |B |C |N |O |F |Ne
|Na|Mg |Al|Si|P |S |Cl|Ar |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 |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
with sexp with sexp
let of_string x = let of_string x =
@ -50,6 +51,24 @@ let of_string x =
| "Se" | "Selenium" -> Se | "Se" | "Selenium" -> Se
| "Br" | "Bromine" -> Br | "Br" | "Bromine" -> Br
| "Kr" | "Krypton" -> Kr | "Kr" | "Krypton" -> Kr
| "Rb" | "Rubidium" -> Rb
| "Sr" | "Strontium" -> Sr
| "Y" | "Yttrium" -> Y
| "Zr" | "Zirconium" -> Zr
| "Nb" | "Niobium" -> Nb
| "Mo" | "Molybdenum" -> Mo
| "Tc" | "Technetium" -> Tc
| "Ru" | "Ruthenium" -> Ru
| "Rh" | "Rhodium" -> Rh
| "Pd" | "Palladium" -> Pd
| "Ag" | "Silver" -> Ag
| "Cd" | "Cadmium" -> Cd
| "In" | "Indium" -> In
| "Sn" | "Tin" -> Sn
| "Sb" | "Antimony" -> Sb
| "Te" | "Tellurium" -> Te
| "I" | "Iodine" -> I
| "Xe" | "Xenon" -> Xe
| x -> raise (ElementError ("Element "^x^" unknown")) | x -> raise (ElementError ("Element "^x^" unknown"))
@ -91,6 +110,24 @@ let to_string = function
| Se -> "Se" | Se -> "Se"
| Br -> "Br" | Br -> "Br"
| Kr -> "Kr" | Kr -> "Kr"
| Rb -> "Rb"
| Sr -> "Sr"
| Y -> "Y"
| Zr -> "Zr"
| Nb -> "Nb"
| Mo -> "Mo"
| Tc -> "Tc"
| Ru -> "Ru"
| Rh -> "Rh"
| Pd -> "Pd"
| Ag -> "Ag"
| Cd -> "Cd"
| In -> "In"
| Sn -> "Sn"
| Sb -> "Sb"
| Te -> "Te"
| I -> "I"
| Xe -> "Xe"
let to_long_string = function let to_long_string = function
@ -131,6 +168,24 @@ let to_long_string = function
| Se -> "Selenium" | Se -> "Selenium"
| Br -> "Bromine" | Br -> "Bromine"
| Kr -> "Krypton" | Kr -> "Krypton"
| Rb -> "Rubidium"
| Sr -> "Strontium"
| Y -> "Yttrium"
| Zr -> "Zirconium"
| Nb -> "Niobium"
| Mo -> "Molybdenum"
| Tc -> "Technetium"
| Ru -> "Ruthenium"
| Rh -> "Rhodium"
| Pd -> "Palladium"
| Ag -> "Silver"
| Cd -> "Cadmium"
| In -> "Indium"
| Sn -> "Tin"
| Sb -> "Antimony"
| Te -> "Tellurium"
| I -> "Iodine"
| Xe -> "Xenon"
let to_charge c = let to_charge c =
@ -172,47 +227,83 @@ let to_charge c =
| Se -> 34 | Se -> 34
| Br -> 35 | Br -> 35
| Kr -> 36 | Kr -> 36
| Rb -> 37
| Sr -> 38
| Y -> 39
| Zr -> 40
| Nb -> 41
| Mo -> 42
| Tc -> 43
| Ru -> 44
| Rh -> 45
| Pd -> 46
| Ag -> 47
| Cd -> 48
| In -> 49
| Sn -> 50
| Sb -> 51
| Te -> 52
| I -> 53
| Xe -> 54
in Charge.of_int result in Charge.of_int result
let of_charge c = match (Charge.to_int c) with let of_charge c = match (Charge.to_int c) with
| 0 -> X | 0 -> X
| 1 -> H | 1 -> H
| 2 -> He | 2 -> He
| 3 -> Li | 3 -> Li
| 4 -> Be | 4 -> Be
| 5 -> B | 5 -> B
| 6 -> C | 6 -> C
| 7 -> N | 7 -> N
| 8 -> O | 8 -> O
| 9 -> F | 9 -> F
| 10 -> Ne | 10 -> Ne
| 11 -> Na | 11 -> Na
| 12 -> Mg | 12 -> Mg
| 13 -> Al | 13 -> Al
| 14 -> Si | 14 -> Si
| 15 -> P | 15 -> P
| 16 -> S | 16 -> S
| 17 -> Cl | 17 -> Cl
| 18 -> Ar | 18 -> Ar
| 19 -> K | 19 -> K
| 20 -> Ca | 20 -> Ca
| 21 -> Sc | 21 -> Sc
| 22 -> Ti | 22 -> Ti
| 23 -> V | 23 -> V
| 24 -> Cr | 24 -> Cr
| 25 -> Mn | 25 -> Mn
| 26 -> Fe | 26 -> Fe
| 27 -> Co | 27 -> Co
| 28 -> Ni | 28 -> Ni
| 29 -> Cu | 29 -> Cu
| 30 -> Zn | 30 -> Zn
| 31 -> Ga | 31 -> Ga
| 32 -> Ge | 32 -> Ge
| 33 -> As | 33 -> As
| 34 -> Se | 34 -> Se
| 35 -> Br | 35 -> Br
| 36 -> Kr | 36 -> Kr
| 37 -> Rb
| 38 -> Sr
| 39 -> Y
| 40 -> Zr
| 41 -> Nb
| 42 -> Mo
| 43 -> Tc
| 44 -> Ru
| 45 -> Rh
| 46 -> Pd
| 47 -> Ag
| 48 -> Cd
| 49 -> In
| 50 -> Sn
| 51 -> Sb
| 52 -> Te
| 53 -> I
| 54 -> Xe
| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown")) | x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
@ -255,6 +346,24 @@ let covalent_radius x =
| Se -> 0.70 | Se -> 0.70
| Br -> 1.24 | Br -> 1.24
| Kr -> 1.91 | Kr -> 1.91
| Rb -> 2.20
| Sr -> 1.95
| Y -> 1.90
| Zr -> 1.75
| Nb -> 1.64
| Mo -> 1.54
| Tc -> 1.47
| Ru -> 1.46
| Rh -> 1.42
| Pd -> 1.39
| Ag -> 1.45
| Cd -> 1.44
| In -> 1.42
| Sn -> 1.39
| Sb -> 1.39
| Te -> 1.38
| I -> 1.39
| Xe -> 1.40
in in
Units.angstrom_to_bohr *. (result x) Units.angstrom_to_bohr *. (result x)
|> Positive_float.of_float |> Positive_float.of_float
@ -298,6 +407,24 @@ let vdw_radius x =
| Se -> 1.70 | Se -> 1.70
| Br -> 2.10 | Br -> 2.10
| Kr -> 1.70 | 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
in in
Units.angstrom_to_bohr *. (result x) Units.angstrom_to_bohr *. (result x)
|> Positive_float.of_float |> Positive_float.of_float
@ -341,6 +468,24 @@ let mass x =
| Se -> 78.96 | Se -> 78.96
| Br -> 79.904 | Br -> 79.904
| Kr -> 83.80 | Kr -> 83.80
| Rb -> 85.4678
| Sr -> 87.62
| Y -> 88.90584
| Zr -> 91.224
| Nb -> 92.90637
| Mo -> 95.95
| Tc -> 98.
| Ru -> 101.07
| Rh -> 102.90550
| Pd -> 106.42
| Ag -> 107.8682
| Cd -> 112.414
| In -> 114.818
| Sn -> 118.710
| Sb -> 121.760
| Te -> 127.60
| I -> 126.90447
| Xe -> 131.293
in in
result x result x
|> Positive_float.of_float |> Positive_float.of_float

1
ocaml/Element.mli
View File

@ -6,6 +6,7 @@ type t =
|Li|Be |B |C |N |O |F |Ne |Li|Be |B |C |N |O |F |Ne
|Na|Mg |Al|Si|P |S |Cl|Ar |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 |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
with sexp with sexp
(** String conversion functions *) (** String conversion functions *)