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Add Pt in Element.ml
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@ -10,6 +10,7 @@ type t =
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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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with sexp
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let of_string x =
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@ -69,6 +70,7 @@ 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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| "Pt" | "Platinum" -> Pt
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| x -> raise (ElementError ("Element "^x^" unknown"))
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@ -128,6 +130,7 @@ 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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| Pt -> "Pt"
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let to_long_string = function
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@ -186,6 +189,7 @@ 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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| Pt -> "Platinum"
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let to_charge c =
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@ -245,6 +249,7 @@ 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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| Pt -> 78
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in Charge.of_int result
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@ -304,6 +309,7 @@ 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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| 78 -> Pt
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| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
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@ -364,6 +370,7 @@ 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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in
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Units.angstrom_to_bohr *. (result x)
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|> Positive_float.of_float
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@ -425,6 +432,7 @@ let vdw_radius x =
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| Te -> 2.06
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| I -> 1.98
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| Xe -> 2.16
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| Pt -> 1.75
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in
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Units.angstrom_to_bohr *. (result x)
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|> Positive_float.of_float
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@ -486,6 +494,7 @@ let mass x =
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| Te -> 127.60
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| I -> 126.90447
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| Xe -> 131.293
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| Pt -> 195.084
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in
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result x
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|> Positive_float.of_float
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