private void DelButton_Click(object sender, RoutedEventArgs e)
{
ChemItem selectedItem = MoleculeTreeView.SelectedItem as ChemItem;
if (selectedItem?.Chemistry is Bond bond)
{
if (bond.Parent != null)
{
bond.Parent.RemoveBond(bond);
}
}
}
private void LoadModel(string fileName)
{
void LoadTreeNode(Molecule modelMolecule, ChemItem root = null)
{
ChemItem parentNode;
parentNode = new ChemItem();
parentNode.Header = modelMolecule.ToString();
parentNode.Tag = "Molecule";
parentNode.Chemistry = modelMolecule;
if (root == null)
{
//FileInfo fi = new FileInfo(fileName);
//parentNode = treeView1.Nodes.Add(modelMolecule.Path, fi.Name + ": " + modelMolecule.ToString());
MoleculeTreeView.Items.Add(parentNode);
}
else
{
root.Items.Add(parentNode);
}
foreach (Atom atom in modelMolecule.Atoms.Values)
{
var atomItem = new ChemItem();
atomItem.Header = atom.ToString();
atomItem.Chemistry = atom;
atomItem.Tag = "Atom";
parentNode.Items.Add(atomItem);
}
foreach (Bond bond in modelMolecule.Bonds)
{
var bondItem = new ChemItem();
bondItem.Header = bond.ToString();
bondItem.Tag = "Bond";
bondItem.Chemistry = bond;
parentNode.Items.Add(bondItem);
}
foreach (Ring r in modelMolecule.Rings)
{
var ringNode = new ChemItem();
ringNode.Header = r.ToString();
parentNode.Items.Add(ringNode);
ringNode.Tag = "Ring";
foreach (Atom a in r.Atoms)
{
var atomItem = new ChemItem();
atomItem.Header = a.Id;
atomItem.Tag = "Atom";
ringNode.Items.Add(atomItem);
}
}
foreach (var childMol in modelMolecule.Molecules.Values)
{
LoadTreeNode(childMol, parentNode);
}
}
MoleculeTreeView.Items.Clear();
var converter = new CMLConverter();
using (StreamReader sr = new StreamReader(fileName))
{
Stopwatch sw = new Stopwatch();
_myModel = converter.Import(sr.ReadToEnd());
ConnectModelEvents();
sw.Stop();
//MessageBox.Show($"Converting took {sw.ElapsedMilliseconds}");
foreach (var modelMolecule in _myModel.Molecules.Values)
{
sw.Reset();
//MessageBox.Show($"Rebuilding rings took {sw.ElapsedMilliseconds}");
//MessageBox.Show($"Ring count= {modelMolecule.Rings.Count}");
LoadTreeNode(modelMolecule);
}
}
}
