void Start()
{
Instance = this;
StartCoroutine(this.Load());
startingPosition = transform.localPosition;
this.Started = false;
}
private void HandleMenuClicked(object sender, ClickedEventArgs e)
{
molnum = molnum + 1;
MoleculeLoader.deleteAllBonds();
MoleculeLoader.deleteAllAtoms();
MoleculeLoader x = new MoleculeLoader();
x.AtomUpdate(molnum, molParent, atomParent, bondParent);
}
private void SupportedFormatsInfoDlg_Load(object sender, EventArgs e)
{
int temp;
if (MoleculeLoader.supportedFormats == null)
{
MoleculeLoader.CreateOpenFilter(out temp, null);
}
//FileStream fs = new FileStream("formats.txt", FileMode.Create);
//StreamWriter file = new StreamWriter(fs, Encoding.UTF8);
foreach (IChemFormatMatcher format in MoleculeLoader.supportedFormats)
{
StringBuilder exts = new StringBuilder();
string io = "";
if (format.ReaderClassName != null && format.ReaderClassName.Length > 0)
{
io += "Read";
}
if (format.WriterClassName != null && format.WriterClassName.Length > 0)
{
if (io.Length > 0)
{
io += "/Write";
}
else
{
io += "Write";
}
}
int idx = 0;
foreach (string ext in format.NameExtensions)
{
if (idx++ > 0)
{
exts.Append(",");
}
exts.Append("*.");
exts.Append(ext);
}
ListViewItem item = new ListViewItem(new string[] { format.FormatName, exts.ToString(), format.MIMEType,
format.XMLBased.ToString(), io });
listView1.Items.Add(item);
//file.WriteLine(format.FormatName + " | " + exts.ToString());
}
//file.Close();
//fs.Close();
}
private void LoadingProcess()
{
progress = new LoadingProgress(3);
progress.OnUpdate += new LoadingProgress.ProgressUpdateHandler(progress_OnUpdate);
progress.OnProcessUpdate += new LoadingProgress.ProcessUpdateHandler(progress_OnProcessUpdate);
loadedChemFile = MoleculeLoader.LoadFromFile(filename, progress);
// close dlg
this.Invoke(closeDelegate);
}
private void HandleUngripped(object sender, ClickedEventArgs e)
{
gripped = 0;
searched = 0;
MoleculeLoader.updateAllPositions();
if (mode == 3)
{
MoleculeLoader.deleteAllBonds();
MoleculeLoader.updateAllPositions();
MoleculeLoader.redrawBonds();
}
}
public void OpenMoleculeDialog()
{
OpenFileDialog dialog = new OpenFileDialog();
// TODO: Build filter from known formats
int filterIdx;
dialog.Filter = MoleculeLoader.CreateOpenFilter(out filterIdx, dialog.InitialDirectory);
dialog.FilterIndex = filterIdx;
if (dialog.ShowDialog() == DialogResult.OK)
{
LoadFile(dialog.FileName);
}
dialog.Dispose();
}
private void OpenMolecule()
{
if (openDlg == null)
{
openDlg = new OpenFileDialog();
openDlg.Title = "Open Molecule";
int filterIdx;
//if (lastLocation == null)
// lastLocation = Application.StartupPath;
//openDlg.InitialDirectory = Environment.CurrentDirectory;
openDlg.Filter = MoleculeLoader.CreateOpenFilter(out filterIdx, null);
}
//dlg.FilterIndex = filterIdx;
if (openDlg.ShowDialog(this) == DialogResult.OK)
{
OpenMolecule(openDlg.FileName);
}
//dlg.Dispose();
}
private void Update()
{
if (mode == 0 && (gripped == 1))
{
Vector3 ang = _controller.transform.eulerAngles;
ang.x += -90;
mol.transform.eulerAngles = ang;
}
if (mode == 3 && (gripped == 1))
{
if (searched == 0)
{
xb = MoleculeLoader.findMole(transform.position);
searched = 1;
}
//xb.pos = _controller.transform.position;
xb.sphere.transform.position = _controller.transform.position;
}
}
public void LoadFile(string file)
{
MoleculeLoadingResults results = null;
try
{
renderSource = new ChemRenderingSource3D(MoleculeLoader.LoadFromFile(file, settings, MoleculeLoader.FileUsage.ThreeD, null, out results));
if (renderContext != null)
{
renderContext.ChemRenderSource = renderSource;
renderContext.OnResize(Width, Height);
renderContext.Render(null);
}
}
catch (UserLevelException ule)
{
// post to user
MessageBox.Show(ule.Message, "Loading File", MessageBoxButtons.OK, MessageBoxIcon.Error);
}
UleDlg dlg = new UleDlg(results, null);
dlg.ShowDialog();
dlg.Dispose();
}
private void HandleTriggerClicked(object sender, ClickedEventArgs e)
{
MoleculeLoader.atom_info x = MoleculeLoader.findMole(transform.position);
tvNameText.text = x.name;
switch (x.name)
{
case "Pb":
tvRadiusText.text = "1.47" + " Å";
tvWeightText.text = "207.2";
break;
case "I":
tvRadiusText.text = "1.33" + " Å";
tvWeightText.text = "126.904";
break;
case "C":
tvRadiusText.text = "0.77" + " Å";
tvWeightText.text = "12.011";
break;
case "H":
tvRadiusText.text = "0.37" + " Å";
tvWeightText.text = "1.008";
break;
case "N":
tvRadiusText.text = "0.75" + " Å";
tvWeightText.text = "14.007";
break;
case "Zn":
tvRadiusText.text = "1.31" + " Å";
tvWeightText.text = "65.38";
break;
case "Cu":
tvRadiusText.text = "1.38" + " Å";
tvWeightText.text = "63.546";
break;
case "S":
tvRadiusText.text = "1.02" + " Å";
tvWeightText.text = "32.06";
break;
default:
tvRadiusText.text = "1" + " Å";
tvWeightText.text = "10";
break;
}
// Rotate Entire Molecule
if (mode == 0)
{
// Code is in update
}
// Get Distance Between 2
if (mode == 1)
{
if (f1 == 0)
{
a1 = x;
f1 = 1;
}
else
{
a2 = x;
f2 = 1;
}
if ((f1 == 1) && (f2 == 1))
{
f1 = 0;
f2 = 0;
tvModeValueText.text = (Vector3.Distance(a1.pos, a2.pos) * 22).ToString() + " Å";
}
}
// Get Angle Between 3
if (mode == 2)
{
if (f1 == 0)
{
a1 = x;
f1 = 1;
}
else if ((f2 == 0) && (f1 == 1))
{
a2 = x;
f2 = 1;
}
else if ((f2 == 1) && (f1 == 1))
{
a3 = x;
f3 = 1;
}
if ((f1 == 1) && (f2 == 1) && (f3 == 1))
{
f1 = 0;
f2 = 0;
f3 = 0;
Vector3 AB = a1.pos - a2.pos;
Vector3 BC = a3.pos - a2.pos;
tvModeValueText.text = Vector3.Angle(AB, BC).ToString() + " °";
}
}
// Move single molecule and then redraw bonds
if (mode == 3)
{
}
if (mode == 4)
{
MoleculeLoader.writeXYZ();
}
}