private void loadInput()
        {
            if (!File.Exists(textBox1.Text))
            {
                MessageBox.Show("Not a valid file! \"" + textBox1.Text + "\" does not exist.  Please try again.");
            }
            else
            {
                this.tableLayoutPanel1.SuspendLayout();
                IndigoObject savedStrut = XmlSaver.decryptIndigo(_indigo, openFileDialog1.FileName);
                _chemStructures.Add(savedStrut);
                _rules = XmlSaver.readRules(openFileDialog1.FileName);
                renderMolecule(_chemStructures[0]);
                tableLayoutPanel1.Controls.Clear();
                tableLayoutPanel1.RowStyles.Clear();
                tableLayoutPanel1.ColumnStyles.Clear();
                tableLayoutPanel1.RowCount    = 0;
                tableLayoutPanel1.ColumnCount = 0;
                tableLayoutPanel1.Controls.Clear();

                //Load R groups
                int i = 0;
                foreach (IndigoObject rgroup in _chemStructures[0].iterateAtoms())
                {
                    if (rgroup.symbol().Equals("R"))
                    {
                        Label temp = new Label();
                        temp.Name = rgroup.index().ToString();
                        temp.Text = "Mass at R # " + rgroup.index();
                        rlabels.Add(temp);

                        GenericGroup rGroup = new GenericGroup();
                        TextBox      temp2  = new TextBox();
                        temp2.Name           = rgroup.index().ToString();
                        temp2.Text           = "<Input Mass at R # " + rgroup.index() + ">";
                        temp2.Width          = 150;
                        rGroup.interfaceText = temp2;
                        rGroup.index         = rgroup.index();
                        rmasses.Add(rGroup);

                        tableLayoutPanel1.Controls.Add(rlabels.Last(), 0 /* Column Index */, i /* Row index */);
                        tableLayoutPanel1.Controls.Add(rmasses.Last().interfaceText, 1 /* Column Index */, i /* Row index */);
                        i++;

                        //rGrpINdex to help save stuff
                        rGrpIndex.Add(rgroup.index());
                    }
                }
                Console.WriteLine(i);
                if (i == 0)
                {
                    Label temp = new Label();
                    temp.Text = "No R Groups Found. ";
                    tableLayoutPanel1.Controls.Add(temp, 0 /* Column Index */, i /* Row index */);
                }

                this.tableLayoutPanel1.ResumeLayout();
                this.Refresh();
            }
        }
Exemple #2
0
        //Edit dialogue.
        private void Button2_Click(object sender, EventArgs e)
        {
            Indigo       _indigo    = new Indigo();
            IndigoObject savedStrut = XmlSaver.decryptIndigo(_indigo, openFileDialog1.FileName);

            List <IndigoObject> chemStructures = new List <IndigoObject>();

            chemStructures.Add(savedStrut);

            List <fragmentationRule> _rules = XmlSaver.readRules(openFileDialog1.FileName);
            TemplateBuilder          g      = new TemplateBuilder(chemStructures, _indigo, _rules);

            g.ShowDialog();

            this.Close();
        }