m6

tests/BondConnectionTest.cs

@@ -0,0 +1,96 @@
+using System;
+using System.Linq;
+using Skeleton.Algebra.Extensions;
+using VirtualChemistry.Chemistry.Atoms.Implements;
+using VirtualChemistry.Chemistry.Atoms.Resolver;
+using VirtualChemistry.Chemistry.Bonds.Implements;
+using VirtualChemistry.Chemistry.Compounds.Implements;
+using VirtualChemistry.Chemistry.Containers;
+using VirtualChemistry.Chemistry.Mixtures.Implements;
+
+namespace VirtualChemistryTest;
+
+public static class BondConnectionTest
+{
+    private class Container : IChemicalContainer
+    {
+        public Container(HeterogeneousMixture h) => Content = h;
+        public double Volume() => 200;
+        public HeterogeneousMixture Content { get; set; }
+        public double EnvironmentPressure { get; set; }
+        public double EnvironmentTemperature { get; set; }
+    }
+
+    [Test]
+    public static void Test()
+    {
+        HeterogeneousMixture h = new ();
+        h.Container = new Container(h);
+        HomogeneousMixture m = new();
+        
+        QAtom q1 = new ();
+        QAtom q2 = new();
+        q1.C();
+        q2.C();
+        BaseBond b1 = q1.NextUnconnected("m");
+        BaseBond b2 = q2.NextUnconnected("m");
+        b1.Connect(b2);
+        Compound c = q1.GrabCompound;
+        c.Amount = 1;
+        m.AddCompound(c);
+        h.AddLayer(m);
+        
+        Assert.IsTrue(h.Amount.IsEqualApprox(1));
+        Assert.That(h.Layers.Count, Is.EqualTo(1));
+        Assert.IsTrue(h.Layers.First().Amount.IsEqualApprox(1));
+        Assert.IsTrue(h.Layers.First().Ratio.IsEqualApprox(1));
+        Assert.IsTrue(c.Concentration.IsEqualApprox(1));
+        Console.WriteLine(c.IsoRepresentation);
+        QAtom q3 = new();
+        QAtom q4 = new();
+        q3.C();
+        q4.C();
+        q3.NextUnconnected("m").Connect(q4.NextUnconnected("m"));
+        Compound cx = q3.GrabCompound;
+        Console.WriteLine(cx.IsoRepresentation);
+        Assert.IsTrue(c.IsometricTo(cx));
+        Console.WriteLine(h.Dump());
+        Console.WriteLine($"T: {m.Temperature}   FD:{m.FreeDensity.Get}   FV:{m.FreeVolume}");
+        h.Container.EnvironmentTemperature = 1;
+        for(int i = 0;i<10;i++)
+        {
+            m.HeatExchange();
+            Console.WriteLine($"P: {m.Phase} T: {m.Temperature}   FD:{m.FreeDensity.Get}   FV:{m.FreeVolume}");
+            //Console.WriteLine($"\t\t{c.CompressionBias.Get}    {c.CompressionElasticity.Get}   {c.CompressionStiffness}");
+            Console.WriteLine($"\t{b1.AntiBondingEnergy}   -   {b1.Energy}");
+            Console.WriteLine($"\t{b2.AntiBondingEnergy}   -   {b2.Energy}");
+        }
+    }
+
+    [Test]
+    public static void ReactionTest()
+    {
+        HeterogeneousMixture h = new ();
+        h.Container = new Container(h);
+        HomogeneousMixture m = new();
+        h.AddLayer(m);
+        BaseAtom a = AtomResolver.Resolve(1);
+        Compound c = a.GrabCompound;
+        a.Compound = c;
+        c.Amount = 2;
+        m.AddCompound(c);
+        h.Container.EnvironmentTemperature = 9;
+        for(int i = 1; i < 10; i++)
+            h.OneStep();
+        foreach (HomogeneousMixture mx in h.Layers)
+        {
+            Console.WriteLine(mx.Temperature);
+            foreach (Compound cx in mx.Compounds)
+            {
+                var b = cx.Atoms.First().NextUnconnected("m");
+                Console.WriteLine($"{cx.Expression}  {cx.Amount}  {b.BondingEnergy}  {b.Energy}");
+            }
+        }
+
+    }
+}