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Add Pt in Element.ml

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Thomas Applencourt 2017-07-17 08:33:26 -05:00 committed by GitHub
parent cdd3d360c7
commit 94893acab6
1 changed files with 9 additions and 0 deletions
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ocaml/Element.ml
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@ -10,6 +10,7 @@ type t =
|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 |Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
|Pt
with sexp with sexp
let of_string x = let of_string x =
@ -69,6 +70,7 @@ let of_string x =
| "Te" | "Tellurium" -> Te | "Te" | "Tellurium" -> Te
| "I" | "Iodine" -> I | "I" | "Iodine" -> I
| "Xe" | "Xenon" -> Xe | "Xe" | "Xenon" -> Xe
| "Pt" | "Platinum" -> Pt
| x -> raise (ElementError ("Element "^x^" unknown")) | x -> raise (ElementError ("Element "^x^" unknown"))
@ -128,6 +130,7 @@ let to_string = function
| Te -> "Te" | Te -> "Te"
| I -> "I" | I -> "I"
| Xe -> "Xe" | Xe -> "Xe"
| Pt -> "Pt"
let to_long_string = function let to_long_string = function
@ -186,6 +189,7 @@ let to_long_string = function
| Te -> "Tellurium" | Te -> "Tellurium"
| I -> "Iodine" | I -> "Iodine"
| Xe -> "Xenon" | Xe -> "Xenon"
| Pt -> "Platinum"
let to_charge c = let to_charge c =
@ -245,6 +249,7 @@ let to_charge c =
| Te -> 52 | Te -> 52
| I -> 53 | I -> 53
| Xe -> 54 | Xe -> 54
| Pt -> 78
in Charge.of_int result in Charge.of_int result
@ -304,6 +309,7 @@ let of_charge c = match (Charge.to_int c) with
| 52 -> Te | 52 -> Te
| 53 -> I | 53 -> I
| 54 -> Xe | 54 -> Xe
| 78 -> Pt
| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown")) | x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
@ -364,6 +370,7 @@ let covalent_radius x =
| Te -> 1.38 | Te -> 1.38
| I -> 1.39 | I -> 1.39
| Xe -> 1.40 | Xe -> 1.40
| Pt -> 1.30
in in
Units.angstrom_to_bohr *. (result x) Units.angstrom_to_bohr *. (result x)
|> Positive_float.of_float |> Positive_float.of_float
@ -425,6 +432,7 @@ let vdw_radius x =
| Te -> 2.06 | Te -> 2.06
| I -> 1.98 | I -> 1.98
| Xe -> 2.16 | Xe -> 2.16
| Pt -> 1.75
in in
Units.angstrom_to_bohr *. (result x) Units.angstrom_to_bohr *. (result x)
|> Positive_float.of_float |> Positive_float.of_float
@ -486,6 +494,7 @@ let mass x =
| Te -> 127.60 | Te -> 127.60
| I -> 126.90447 | I -> 126.90447
| Xe -> 131.293 | Xe -> 131.293
| Pt -> 195.084
in in
result x result x
|> Positive_float.of_float |> Positive_float.of_float