mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-09 07:33:53 +01:00
348 lines
6.4 KiB
OCaml
348 lines
6.4 KiB
OCaml
open Core.Std
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open Qptypes
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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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with sexp
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let of_string x =
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match (String.capitalize (String.lowercase x)) with
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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 ("Element "^x^" unknown"))
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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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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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let to_charge c =
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let result = match c with
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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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in Charge.of_int result
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let of_charge c = match (Charge.to_int c) with
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| 0 -> X
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| 1 -> H
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| 2 -> He
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| 3 -> Li
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| 4 -> Be
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| 5 -> B
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| 6 -> C
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| 7 -> N
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| 8 -> O
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| 9 -> F
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| 10 -> Ne
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| 11 -> Na
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| 12 -> Mg
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| 13 -> Al
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| 14 -> Si
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| 15 -> P
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| 16 -> S
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| 17 -> Cl
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| 18 -> Ar
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| 19 -> K
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| 20 -> Ca
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| 21 -> Sc
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| 22 -> Ti
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| 23 -> V
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| 24 -> Cr
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| 25 -> Mn
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| 26 -> Fe
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| 27 -> Co
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| 28 -> Ni
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| 29 -> Cu
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| 30 -> Zn
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| 31 -> Ga
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| 32 -> Ge
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| 33 -> As
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| 34 -> Se
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| 35 -> Br
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| 36 -> Kr
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| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
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let covalent_radius x =
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let result = function
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| X -> 0.
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| H -> 0.37
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| He -> 0.70
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| Li -> 1.23
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| Be -> 0.89
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| B -> 0.90
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| C -> 0.85
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| N -> 0.74
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| O -> 0.74
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| F -> 0.72
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| Ne -> 0.70
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| Na -> 1.00
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| Mg -> 1.36
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| Al -> 1.25
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| Si -> 1.17
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| P -> 1.10
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| S -> 1.10
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| Cl -> 0.99
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| Ar -> 0.70
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| K -> 2.03
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| Ca -> 1.74
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| Sc -> 1.44
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| Ti -> 1.32
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| V -> 1.22
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| Cr -> 0.00
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| Mn -> 1.16
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| Fe -> 0.00
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| Co -> 1.15
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| Ni -> 1.17
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| Cu -> 1.25
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| Zn -> 1.25
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| Ga -> 1.20
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| Ge -> 1.21
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| As -> 1.16
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| Se -> 0.70
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| Br -> 1.24
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| Kr -> 1.91
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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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let vdw_radius x =
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let result = function
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| X -> 0.
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| H -> 1.20
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| He -> 1.70
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| Li -> 1.70
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| Be -> 1.70
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| B -> 1.70
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| C -> 1.70
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| N -> 1.55
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| O -> 1.52
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| F -> 1.47
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| Ne -> 1.70
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| Na -> 1.70
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| Mg -> 1.70
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| Al -> 1.94
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| Si -> 2.10
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| P -> 1.80
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| S -> 1.80
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| Cl -> 1.75
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| Ar -> 1.70
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| K -> 1.70
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| Ca -> 1.70
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| Sc -> 1.70
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| Ti -> 1.70
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| V -> 1.98
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| Cr -> 1.94
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| Mn -> 1.93
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| Fe -> 1.93
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| Co -> 1.92
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| Ni -> 1.70
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| Cu -> 1.70
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| Zn -> 1.70
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| Ga -> 2.02
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| Ge -> 1.70
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| As -> 1.96
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| Se -> 1.70
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| Br -> 2.10
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| Kr -> 1.70
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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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let mass x =
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let result = function
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| X -> 0.
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| H -> 1.0079
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| He -> 4.00260
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| Li -> 6.941
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| Be -> 9.01218
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| B -> 10.81
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| C -> 12.011
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| N -> 14.0067
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| O -> 15.9994
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| F -> 18.998403
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| Ne -> 20.179
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| Na -> 22.98977
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| Mg -> 24.305
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| Al -> 26.98154
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| Si -> 28.0855
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| P -> 30.97376
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| S -> 32.06
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| Cl -> 35.453
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| Ar -> 39.948
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| K -> 39.0983
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| Ca -> 40.08
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| Sc -> 44.9559
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| Ti -> 47.90
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| V -> 50.9415
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| Cr -> 51.996
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| Mn -> 54.9380
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| Fe -> 55.9332
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| Co -> 58.9332
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| Ni -> 58.70
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| Cu -> 63.546
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| Zn -> 65.38
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| Ga -> 69.72
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| Ge -> 72.59
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| As -> 74.9216
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| Se -> 78.96
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| Br -> 79.904
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| Kr -> 83.80
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in
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result x
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|> Positive_float.of_float
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