Useful chemistry things

gistfile1.txt

open Microsoft.FSharp.Data.UnitSystems.SI.UnitNames
open Microsoft.FSharp.Data.UnitSystems.SI.UnitSymbols
open System
open System.Text.RegularExpressions

[<Measure>] type g

let (|Integer|_|) str =
  let mutable result = 0
  if Int32.TryParse (str, &result) then Some(result) else None

let (|Regex|_|) regex input =
    let m = Regex.Match (input, regex)
    if m.Success then
        let groups = [ for g in m.Groups -> g.Value ]
        Some((if m.Groups.Count = 1 then groups else List.tail groups), input.Substring m.Length)
    else None

let gPerKg = 1000.<g/mol>

/// Attempts to parse an integer from the beginning of the string. On success, yields the integer and the rest
/// of the string; if no integer is found, yields defaultValue and the rest
let parseInt defaultValue input =
    let m = Regex.Match (input, "^\d+")
    if m.Success then int m.Value, input.Substring m.Length else defaultValue, input

type Element =
    { name: string; abbreviation: string; atomicNumber: int; mass: float<g/mol> }
    
    static member PeriodicTable =
        [|"Hydrogen", "H", 1, 1.00794<g/mol>; "Helium", "He", 2, 4.002602<g/mol>; "Lithium", "Li", 3, 6.941<g/mol>; "Beryllium", "Be", 4, 9.012182<g/mol>; "Boron", "B", 5, 10.811<g/mol>; "Carbon", "C", 6, 12.0107<g/mol>;
          "Nitrogen", "N", 7, 14.0067<g/mol>; "Oxygen", "O", 8, 15.9994<g/mol>; "Fluorine", "F", 9, 18.9984032<g/mol>; "Neon", "N", 10, 20.1797<g/mol>;
          "Sodium", "Na", 11, 22.98976928<g/mol>; "Magnesium", "Mg", 12, 24.3050<g/mol>; "Aluminum", "Al", 13, 26.9815386<g/mol>; "Silicon", "Si", 14, 28.0855<g/mol>;
          "Phosphorus", "P", 15, 30.973762<g/mol>; "Sulfer", "S", 16, 32.065<g/mol>; "Chlorine", "Cl", 17, 35.065<g/mol>; "Argon", "Ar", 18, 39.948<g/mol>;
          "Potassium", "K", 19, 39.0983<g/mol>; "Calcium", "Ca", 20, 40.078<g/mol>; "Gallium", "Ga", 31, 69.723<g/mol>; "Garmanium", "Ge", 32, 72.64<g/mol>;
          "Arsenic", "As", 33, 74.9216<g/mol>; "Selenium", "Se", 34, 78.96<g/mol>; "Bromine", "Br", 35, 79.904<g/mol>; "Krypton", "Kr", 36, 83.798<g/mol>|]
        |> Array.map (fun (name, abr, num, mass) -> { name = name; abbreviation = abr; atomicNumber = num; mass = mass })
    
    /// Looks up an element by name or abbreviation (e.g. Gold/Au). Returns None if the name is not recognized.
    static member TryFind name = Array.tryFind (fun element -> name = element.name || name = element.abbreviation) Element.PeriodicTable
    
    /// Looks up an element by name or abbreviation (e.g. Gold/Au). Throws an error if the name is not recognized.
    static member Find name = match Element.TryFind name with | Some(e) -> e | None -> failwith (name + " is not a recognized element name or abbreviation.")

type ChemicalFormula =
    { elements: (int*Element) list }
    
    member this.molecularMass = this.elements |> List.fold (fun formulaMass (quantity, element) -> formulaMass + (element.mass * float quantity)) 0.<g/mol>
    
    static member Parse formulaString =
        let (|ElementRegex|_|) = (|Regex|_|) "^([A-Z][a-z]*)(\d*)"
        match formulaString with
        | "" -> []
        | ElementRegex ([name; ""], rest) -> (1, Element.Find name) :: ChemicalFormula.Parse rest
        | ElementRegex ([name; Integer quantity], rest) -> (quantity, Element.Find name) :: ChemicalFormula.Parse rest

let findElement = Element.Find
let parseFormula = ChemicalFormula.Parse