VirtualChemistry.Test/tests/AtomTests.cs

using System;
using System.Collections.Generic;
using System.Linq;
using System.Numerics;
using VirtualChemistry.Chemistry.Atoms.Implements;
using VirtualChemistry.Chemistry.Atoms.Resolver;
using VirtualChemistry.Chemistry.Bonds.Implements;
using VirtualChemistry.Constants;

namespace VirtualChemistry.Test;

public static class AtomTests
{
    [DatapointSource] 
    private static readonly BaseAtom[] DataSource = 
        ChemistryConstant.ElementSymbols.Select(AtomResolver.Resolve).ToArray();

    private static readonly Action<BaseAtom> OnFailReport =
        atom => Console.WriteLine($" Fail  -  {atom.Element}   -  {atom.AtomicNumber}");

    [Test]
    public static void AtomQStepByStep()
    {
        QAtom atom = new QAtom();
        atom.C();
        MBond b = (atom.Bonds.First() as MBond)!;
        Assert.IsNotNull(b);
        
        SU3 s = b.EigenStateMatrix;
        LieSU3 tx = atom.LogEigenState.Get;
        Console.WriteLine(tx.PythonRepresentation);
        Console.WriteLine(atom.StateMatrix.Get.PythonRepresentation);
        var evs = tx.EigenValues();
        foreach (Complex ev in evs)
        {
            Console.WriteLine($"ev  -  {ev}");
        }

        evs = atom.StateMatrix.Get.EigenValues();
        foreach (Complex ev in evs)
        {
            Console.WriteLine($"ev x -  {ev}");
        }
        
        
        Console.WriteLine(s.CSharpRepresentation);
        Assert.IsTrue(b.StateMatrix.Get.IsEqualApprox(b.EigenStateMatrix));
        Assert.IsTrue(b.LogState.Get.IsEqualApprox(b.StateMatrix.Get.Log()));
        Assert.IsTrue(atom.BondInformationMatrix.Get.IsEqualApprox(b.StateMatrix.Get));
        Assert.IsTrue(atom.LogEigenState.Get.IsEqualApprox(atom.EigenStateMatrix.Log()));
        Assert.IsTrue((atom.LogEigenState.Get - atom.EigenStateMatrix.Log()).IsEqualApprox(C33.Zero));
        Assert.IsTrue(atom.LogEigenState.Get.Exp().IsEqualApprox(atom.EigenStateMatrix));
        Assert.IsTrue(atom.LogStateMatrix.Get.IsEqualApprox(b.StateMatrix.Get.ConjugateOn(atom.LogEigenState.Get)));
        Assert.IsTrue(atom.StateMatrix.Get.IsEqualApprox(b.StateMatrix.Get.ConjugateOn(atom.EigenStateMatrix)));
        
    }

    [Theory]
    public static void AtomMatrixTest(BaseAtom atom)
    {
        Assert.IsTrue(atom.LogStateMatrix.Get.Exp().IsEqualApprox(atom.StateMatrix.Get));
    }

    [Theory]
    public static void BondInfoTest(BaseAtom atom)
    {
        Console.WriteLine(atom.Element);
        foreach(var g in atom.Bonds.GroupBy(a => a.BondType))
            Console.WriteLine($"\t\t{g.Key}, {g.Count()}");
    }

    [Test]
    public static void AtomTestQ()
    {
        QAtom a = new QAtom();
        a.C();
        //LieSU3 x = a.LogStateMatrix.Get;
        //SU3 expx = a.StateMatrix.Get;
        //Assert.IsTrue(a.LogStateMatrix.Get.Exp().IsEqualApprox(a.StateMatrix.Get));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.M), Is.Not.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.S), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.D), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.Y), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.Q), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.P), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.H), Is.EqualTo(BaseBond.Null));
        Dictionary<string, int> bondTypeCount = new();
        foreach (BaseBond b in a.Bonds)
        {
            Assert.IsFalse(b.Connected);
            Assert.That(b.Atom, Is.EqualTo(a));
            Assert.That(b.Energy, Is.EqualTo(0));
            if (bondTypeCount.ContainsKey(b.BondType))
                bondTypeCount[b.BondType] += 1;
            else
                bondTypeCount[b.BondType] = 1;
        }
        Assert.That(bondTypeCount["m"], Is.EqualTo(1));

    }
    [Test]
    public static void AtomTestR()
    {
        RAtom a = new RAtom();
        a.C();
        Assert.IsTrue(a.LogStateMatrix.Get.Exp().IsEqualApprox(a.StateMatrix.Get));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.M), Is.Not.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.S), Is.Not.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.D), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.Y), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.Q), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.P), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.H), Is.EqualTo(BaseBond.Null));
        Dictionary<string, int> bondTypeCount = new Dictionary<string, int>();
        foreach (BaseBond b in a.Bonds)
        {
            Assert.IsFalse(b.Connected);
            Assert.That(b.Atom, Is.EqualTo(a));
            Assert.That(b.Energy, Is.EqualTo(0));
            if (bondTypeCount.ContainsKey(b.BondType))
                bondTypeCount[b.BondType] += 1;
            else
                bondTypeCount[b.BondType] = 1;
        }
        Assert.That(bondTypeCount["m"], Is.EqualTo(1));
        Assert.That(bondTypeCount["s"], Is.EqualTo(2));
    }
    [Test]
    public static void AtomTestA()
    {
        AAtom a = new AAtom();
        a.C();
        Assert.IsTrue(a.LogStateMatrix.Get.Exp().IsEqualApprox(a.StateMatrix.Get));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.M), Is.Not.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.S), Is.Not.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.D), Is.Not.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.Y), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.Q), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.P), Is.EqualTo(BaseBond.Null));
        Assert.That(a.NextUnconnected(ChemistryConstant.BondTypes.H), Is.EqualTo(BaseBond.Null));
        Dictionary<string, int> bondTypeCount = new Dictionary<string, int>();
        foreach (BaseBond b in a.Bonds)
        {
            Assert.IsFalse(b.Connected);
            Assert.That(b.Atom, Is.EqualTo(a));
            Assert.That(b.Energy, Is.EqualTo(0));
            if (bondTypeCount.ContainsKey(b.BondType))
                bondTypeCount[b.BondType] += 1;
            else
                bondTypeCount[b.BondType] = 1;
        }
        Assert.That(bondTypeCount["m"], Is.EqualTo(1));
        Assert.That(bondTypeCount["s"], Is.EqualTo(2));
        Assert.That(bondTypeCount["d"], Is.EqualTo(1));
    }
    
    
    
}