private void button1_Click(object sender, EventArgs e)
{
bool ok = true;
try
{
peptide.name = textBox1.Text;
peptide.tau = int.Parse(textBox2.Text);
peptide.rho = int.Parse(textBox3.Text);
peptide.sMol = double.Parse(textBox4.Text);
peptide.setMarker(dataGridView1.RowCount - 1);
for (int i = 0; i < dataGridView1.RowCount - 1; i++)
{
peptide.markers[i].position = Convert.ToInt32(dataGridView1.Rows[i].Cells[0].Value.ToString());
peptide.markers[i].label = Convert.ToInt32(dataGridView1.Rows[i].Cells[1].Value.ToString());
if (dataGridView1.Rows[i].Cells[2].Value.ToString() == "True")
{
peptide.markers[i].check = 1;
}
else
{
peptide.markers[i].check = 0;
}
peptide.markers[i].splitting = Convert.ToDouble(dataGridView1.Rows[i].Cells[3].Value.ToString());
}
peptide.setLabel(dataGridView2.RowCount - 1);
for (int i = 0; i < dataGridView2.RowCount - 1; i++)
{
peptide.labels[i].name = dataGridView2.Rows[i].Cells[0].Value.ToString();
peptide.labels[i].alpha = Convert.ToDouble(dataGridView2.Rows[i].Cells[1].Value.ToString());
peptide.labels[i].beta = Convert.ToDouble(dataGridView2.Rows[i].Cells[2].Value.ToString());
peptide.labels[i].psi = Convert.ToDouble(dataGridView2.Rows[i].Cells[3].Value.ToString());
}
}
catch (Exception ex)
{
MessageBox.Show("Wrong input!" + ex.Message);
ok = false;
}
finally
{
if (ok)
{
this.DialogResult = DialogResult.OK;
this.Close();
}
}
}
public void directTask()
{
Peptide globalbest = new Peptide();
Peptide bestvaluewithinsmol = new Peptide();
Peptide counter = new Peptide();
counter.setMarker(markers);
counter.setLabel(labels);
globalbest.rmsd = 100.0;
for (counter.sMol = 0.01; counter.sMol <= 1; counter.sMol += 0.01) //fitting smol
{
bestvaluewithinsmol.rmsd = 100;
for (counter.tau = 0; counter.tau < tauRhoPlotDimension; counter.tau++) //fitting tau
{
for (counter.rho = 0; counter.rho < tauRhoPlotDimension; counter.rho++) //fitting rho
{
counter.calcrmsd2();
if (counter.rmsd < bestvaluewithinsmol.rmsd)
{
bestvaluewithinsmol.rmsd = counter.rmsd;
bestvaluewithinsmol.tau = counter.tau;
bestvaluewithinsmol.rho = counter.rho;
}
tauRhoPlot[counter.tau][counter.rho] = counter.rmsd;
}
}
if (globalbest.rmsd > bestvaluewithinsmol.rmsd)
{
globalbest.rmsd = bestvaluewithinsmol.rmsd;
globalbest.tau = bestvaluewithinsmol.tau;
globalbest.rho = bestvaluewithinsmol.rho;
globalbest.sMol = counter.sMol;
}
}
tau = globalbest.tau;
rho = globalbest.rho;
sMol = globalbest.sMol;
}
private void directTaskToolStripMenuItem_Click(object sender, EventArgs e)
{
Stream fStream = null;
OpenFileDialog openFileDialog1 = new OpenFileDialog();
//TODO: change ititial directory
openFileDialog1.InitialDirectory = "d:\\";
//TODO: design new container
openFileDialog1.Filter = "prg files (*.prg)|*.prg|All files (*.*)|*.*";
openFileDialog1.FilterIndex = 1;
openFileDialog1.RestoreDirectory = true;
if (openFileDialog1.ShowDialog() == DialogResult.OK)
{
try
{
if ((fStream = openFileDialog1.OpenFile()) != null)
{
using (fStream)
{
//TODO: fix overflow
byte[] fReader = new byte[1000];
while (fStream.Read(fReader, 0, fReader.Length) > 0)
{
string file = System.Text.Encoding.UTF8.GetString(fReader, 0, fReader.Length);
string[] parts = file.Split('&');
//TODO: design new container
string[] part = parts[0].Split('|');
string[] marks = parts[1].Split('\n');
string[] labes = parts[2].Split('\n');
peptide.name = part[0];
peptide.tau = int.Parse(part[1]);
peptide.rho = int.Parse(part[2]);
peptide.sMol = double.Parse(part[3]);
peptide.setMarker(marks.Count());
peptide.setLabel(labes.Count());
int i = 0;
//peptide.markers[0].position = new int();
foreach (string mark in marks)
{
string[] items = mark.Split('|');
peptide.markers[i].position = int.Parse(items[0]);
peptide.markers[i].label = int.Parse(items[1]);
peptide.markers[i].check = int.Parse(items[2]);
peptide.markers[i].splitting = double.Parse(items[3]);
i++;
}
i = 0;
foreach (string labe in labes)
{
string[] items = labe.Split('|');
peptide.labels[i].name = items[0];
peptide.labels[i].alpha = double.Parse(items[1]);
peptide.labels[i].beta = double.Parse(items[2]);
peptide.labels[i].psi = double.Parse(items[3]);
i++;
}
}
}
}
}
catch (Exception ex)
{
MessageBox.Show("Error: Could not read file from disk. Original error: " + ex.Message);
}
}
}