public GridController(int gridWidth, int gridHeight)
{
currentGrid = new Grid(gridWidth, gridHeight);
nextStepGrid = new Grid(gridWidth, gridHeight);
nucleonsPopulation = 1;
CurrentNucleonID = 0;
emptyCount = Grid.SizeX * Grid.SizeY;
ProbabilityOfChange = 100;
mcEngine = new MonteCarloEngine();
rcEngine = new RecrystallizationEngine();
}
public void Run()
{
dumpfile = Path.Combine(Directory, DumpFile);
if (File.Exists(dumpfile))
{
cluster = new Cluster();
cluster.LoadFromFile(dumpfile, null, new XYZReader(-1));
tstart = Convert.ToDouble(cluster["temperature"].ToString(), CultureInfo.InvariantCulture);
mcstart = Convert.ToInt32(cluster["mcstep"].ToString());
}
else
{
cluster = new Cluster();
cluster.LoadFromFile(LoadConfig);
tstart = StartTemperature;
mcstart = -1;
}
cluster.RefreshComment();
mce = new MonteCarloEngine(cluster, MaxTranslation);
foreach (var line in Potentials)
{
if (line.StartsWith("gupt"))
{
mce.AddGuptaParams(line.Replace("gupt", "").Trim());
}
if (line.StartsWith("lj"))
{
mce.AddLJParams(line.Replace("lj", "").Trim());
}
}
mce.Init();
StepTemperature = StartTemperature < FinishTemperature ? StepTemperature : -StepTemperature;
for (double T = tstart; ContinueCondition(T); T += StepTemperature)
{
for (int step = mcstart + 1; step < MacroSteps; ++step)
{
Console.WriteLine($"[{Directory}]:\n Launching macrostep {step} for temperature {T.ToString(CultureInfo.InvariantCulture)}");
mce.Run(MicroSteps, T);
Console.WriteLine($"Saving results for macrostep {step} for temperature {T.ToString(CultureInfo.InvariantCulture)} in {dumpfile}");
cluster["temperature"] = T.ToString(CultureInfo.InvariantCulture);
cluster["mcstep"] = step.ToString();
DescriptiveStatistics stat = new DescriptiveStatistics(cluster.GetEnergies());
cluster["energy"] = stat.Mean.ToString(CultureInfo.InvariantCulture);
cluster["sigma"] = stat.StandardDeviation.ToString(CultureInfo.InvariantCulture);
cluster["max_energy"] = stat.Maximum.ToString(CultureInfo.InvariantCulture);
cluster["min_energy"] = stat.Minimum.ToString(CultureInfo.InvariantCulture);
Console.WriteLine("Average energy of cluster: " + cluster["energy"] + " eV/atom");
Console.WriteLine("Standart deviation of energy: " + cluster["sigma"] + " eV/atom");
Console.WriteLine("Max energy: " + cluster["max_energy"] + " eV");
Console.WriteLine("Min energy: " + cluster["min_energy"] + " eV");
cluster.RefreshComment(false);
cluster.DumpToFile(dumpfile);
Console.WriteLine();
}
mcstart = -1;
}
}
