/// <summary>
/// Display the structure and other basic data for the supplied cid
/// </summary>
/// <param name="cidArg"></param>
void DisplayCidData(string cidArg)
{
MoleculeMx str = null;
string mwTxt = "", mfTxt = "", haTxt = "", tok;
string intCid = CompoundId.Normalize(cidArg, RootTable);
string extCid = CompoundId.Format(intCid, RootTable);
CidCtl.Text = extCid;
if (RootTable == null || RootTable.KeyMetaColumn.DataType == MetaColumnType.CompoundId)
{
str = MoleculeUtil.SelectMoleculeForCid(intCid, RootTable);
}
if (Lex.IsDefined(str?.PrimaryValue)) // have a structure with at least one atom
{
if (str.PrimaryDisplayFormat == MoleculeRendererType.Chemistry)
{
int ha = str.HeavyAtomCount;
if (ha > 0)
{
haTxt = ha.ToString();
}
double mw = str.MolWeight;
if (mw >= 0)
{
mwTxt = String.Format("{0:f3}", mw);
}
HeavyAtoms.Text = "";
Weight.Text = mwTxt;
string mf = str.MolFormula;
HeavyAtoms.Text = "";
Formula.Text = mf;
}
else
{
} // biopolymer, don't calc structure props (too slow for now)
HeavyAtoms.Text = haTxt;
Weight.Text = mwTxt;
Formula.Text = mfTxt;
MolCtl.Molecule = str;
return;
}
else // no structure
{
HeavyAtoms.Text = "";
Weight.Text = "";
Formula.Text = "";
MolCtl.ClearMolecule();
return;
}
}
private void ClearListMenuItem_ItemClick(object sender, DevExpress.XtraBars.ItemClickEventArgs e)
{
DialogResult dr = MessageBoxMx.Show(
"Are you sure you want to clear the list?", "Clear List",
MessageBoxButtons.YesNoCancel, MessageBoxIcon.Question);
if (dr == DialogResult.Yes)
{
CidListCtl.Text = "";
CidCtl.Text = HeavyAtoms.Text = Weight.Text = Formula.Text = "";
MolCtl.ClearMolecule();
DisplayFrame.Text = "Item 1 of 1";
}
CidListCtl.Focus();
}
/// <summary>
/// Setup for edit
/// </summary>
/// <param name="inList"></param>
/// <param name="rootTable"></param>
/// <returns></returns>
bool Setup(
CidList inList,
MetaTable rootTable)
{
string formattedCid, label, txt;
RootTable = rootTable;
InListName = inList.UserObject.Name;
ListName = InListName;
CidList = inList.Clone(); // make copy of list to edit
CidCount = InitialCount = CidList.Count;
if (CidCount > 32000) // too big to edit?
{
txt =
"The list contains " + CidList.Count.ToString() + " compound numbers which\n" +
"exceeds the maximum of 32,000 that can be directly edited.\n" +
" Do you want to clear the list and start a new list?";
DialogResult dr = MessageBoxMx.Show(txt, "List Too Large to Edit", MessageBoxButtons.YesNoCancel, MessageBoxIcon.Exclamation);
if (dr != DialogResult.Yes)
{
return(false);
}
CidList = new CidList();
CidList.UserObject = // set name properly
UserObjectUtil.ParseInternalUserObjectName(InListName, UserObjectType.CnList);
}
Text = "Edit List - [" + CidList.UserObject.Name + "]";
Before = FormatList(); // convert & save initial list
if (rootTable != null)
{
label = rootTable.KeyMetaColumn.Label;
}
else
{
label = "Compound Id";
}
ListLabel.Text = " " + label + " - (Enter one number per line) ";
RNLabel.Text = label + ":";
MolCtl.ClearMolecule(); // clear any structure
CidCtl.Text = HeavyAtoms.Text = Weight.Text = Formula.Text = "";
CidListCtl.Text = Before; // put text in editor
DisplayStatusMsg("");
if (SS.I.AllowGroupingBySalts)
{
SaltsMenu.Enabled = true;
}
else
{
SaltsMenu.Enabled = false;
}
return(true);
}