JensKrumsieck/ChemSharp

namespace ChemSharp.Molecules;

/// <summary>
///     represents a chemical element
///     data taken from https://github.com/JensKrumsieck/periodic-table api
/// </summary>
public class Element
{
    public static readonly Dictionary<string, int> DesiredSaturation = new();

    /// <summary>
    ///     Dummy Element
    /// </summary>
    private static readonly Element Dummy = new() {Symbol = "DA", Name = "Dummy Atom"};

    private static readonly string[] Metalloids = {"B", "Si", "Ge", "As", "Sb", "Bi", "Se", "Te", "Po"};
    private static readonly string[] NonMetals = {"H", "C", "N", "O", "P", "S", "Se"};

    private string? _color;

    static Element()
    {
        var transitionGroups = new List<int>
        {
            3,
            4,
            5,
            6,
            7,
            8,
            9,
            10,
            11,
            12
        };
        foreach (var element in ElementDataProvider.ElementData)
        {
            if (element.Group == 0) continue;

            var saturation = transitionGroups.Contains(element.Group) ? 0 :
                element.Group <= 3 ? element.Group :
                element.Group <= 14 ? 4 : 8 - (element.Group - 10);
            DesiredSaturation.Add(element.Symbol, saturation);
        }
    }

    /// <summary>
    ///     Constructor for Json Serialization
    /// </summary>
#pragma warning disable CS8618
    public Element() { }
#pragma warning restore CS8618

    /// <summary>
    ///     Create Element by symbol
    /// </summary>
    /// <param name="symbol"></param>
    public Element(string symbol)
    {
        if (symbol == "D") symbol = "H"; //filter deuterium
        var shadow = ElementDataProvider.ElementData.FirstOrDefault(s => s.Symbol == symbol) ?? Dummy;

        Name = shadow.Name;
        Symbol = shadow.Symbol;
        Appearance = shadow.Appearance;
        AtomicWeight = shadow.AtomicWeight;
        AtomicNumber = shadow.AtomicNumber;
        Group = shadow.Group;
        Period = shadow.Period;
        Block = shadow.Block;
        Category = shadow.Category;
        ElectronConfiguration = shadow.ElectronConfiguration;
        Electronegativity = shadow.Electronegativity;
        CovalentRadius = shadow.CovalentRadius;
        AtomicRadius = shadow.AtomicRadius;
        VdWRadius = shadow.VdWRadius;
        CAS = shadow.CAS;
    }

    /// <summary>
    ///     Returns Element Color
    /// </summary>
    public string Color => _color ??= ElementDataProvider.ColorData[Symbol];

    public bool IsMetal => !IsMetalloid && !IsNonMetal;
    public int Charge { get; set; }

    public int Electrons => AtomicNumber - Charge;

    public bool IsMetalloid => Metalloids.Contains(Symbol);

    public bool IsNonMetal => NonMetals.Contains(Symbol) || Group is 18 or 17;
    public string Name { get; set; }
    public string Symbol { get; set; }
    public string Appearance { get; set; }
    public double AtomicWeight { get; set; }
    public int AtomicNumber { get; set; }
    public int Group { get; set; }
    public int Period { get; set; }
    public string Block { get; set; }
    public string Category { get; set; }
    public string ElectronConfiguration { get; set; }
    public double? Electronegativity { get; set; }
    public int CovalentRadius { get; set; }
    public int AtomicRadius { get; set; }
    public int? VdWRadius { get; set; }
    public string CAS { get; set; }
}