private void Load_Click(object sender, EventArgs e)
{
string module = $"{_product}.{_class}.{MethodBase.GetCurrentMethod().Name}()";
StringBuilder sb = new StringBuilder();
sb.Append("All molecule files (*.mol, *.sdf, *.cml)|*.mol;*.sdf;*.cml");
sb.Append("|CML molecule files (*.cml)|*.cml");
sb.Append("|MDL molecule files (*.mol, *.sdf)|*.mol;*.sdf");
sb.Append("|JSON molecule files (*.json)|*.json");
openFileDialog1.Title = "Open Structure";
openFileDialog1.InitialDirectory = Environment.SpecialFolder.MyDocuments.ToString();
openFileDialog1.Filter = sb.ToString();
openFileDialog1.FileName = "";
openFileDialog1.ShowHelp = false;
openFileDialog1.FilterIndex = 0;
if (openFileDialog1.ShowDialog() == DialogResult.OK)
{
string filename = Path.GetFileName(openFileDialog1.FileName);
_telemetry.Write(module, "Information", $"File: {filename}");
LoadModel(openFileDialog1.FileName);
}
}
private void LoadStructure_Click(object sender, EventArgs e)
{
string module = $"{_product}.{_class}.{MethodBase.GetCurrentMethod().Name}()";
try
{
Model model = null;
StringBuilder sb = new StringBuilder();
sb.Append("All molecule files (*.mol, *.sdf, *.cml)|*.mol;*.sdf;*.cml");
sb.Append("|CML molecule files (*.cml)|*.cml");
sb.Append("|MDL molecule files (*.mol, *.sdf)|*.mol;*.sdf");
openFileDialog1.Title = "Open Structure";
openFileDialog1.InitialDirectory = Environment.SpecialFolder.MyDocuments.ToString();
openFileDialog1.Filter = sb.ToString();
openFileDialog1.FileName = "";
openFileDialog1.ShowHelp = false;
DialogResult dr = openFileDialog1.ShowDialog();
if (dr == DialogResult.OK)
{
string fileType = Path.GetExtension(openFileDialog1.FileName).ToLower();
string filename = Path.GetFileName(openFileDialog1.FileName);
string mol = File.ReadAllText(openFileDialog1.FileName);
CMLConverter cmlConvertor = new CMLConverter();
SdFileConverter sdFileConverter = new SdFileConverter();
switch (fileType)
{
case ".mol":
case ".sdf":
model = sdFileConverter.Import(mol);
break;
case ".cml":
case ".xml":
model = cmlConvertor.Import(mol);
break;
}
if (model != null)
{
model.EnsureBondLength(20, false);
if (string.IsNullOrEmpty(model.CustomXmlPartGuid))
{
model.CustomXmlPartGuid = Guid.NewGuid().ToString("N");
}
if (!string.IsNullOrEmpty(_lastCml))
{
var clone = cmlConvertor.Import(_lastCml);
Debug.WriteLine(
$"Pushing F: {clone.ConciseFormula} BL: {clone.MeanBondLength.ToString("#,##0.00")} onto Stack");
_undoStack.Push(clone);
}
_lastCml = cmlConvertor.Export(model);
_telemetry.Write(module, "Information", $"File: {filename}");
ShowChemistry(filename, model);
}
}
}
catch (Exception exception)
{
_telemetry.Write(module, "Exception", $"Exception: {exception.Message}");
_telemetry.Write(module, "Exception(Data)", $"Exception: {exception}");
MessageBox.Show(exception.StackTrace, exception.Message);
}
}