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