private void editPeptideToolStripMenuItem_Click(object sender, EventArgs e)
{
/*Form2 frm = new Form2(peptide);
* frm.ShowDialog();*/
using (Form2 form2 = new Form2(peptide))
{
var result = form2.ShowDialog();
if (result == DialogResult.OK)
{
peptide = form2.peptide;
}
}
}
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;
}
public Form2(Peptide _peptide)
{
InitializeComponent();
peptide = _peptide;
}
