/// <summary>
/// Build the Query, QueryManager and DataTable for the matching structure display
/// </summary>
public void BuildStructureDisplayQuery()
{
MetaTable mt = MetaTableCollection.Get("QuickSearchRelatedStructures");
if (mt == null)
{
DebugLog.Message("QuickSearchRelatedStructures MetaTable not found");
RSC.MoleculeGridPageControl.Visible = false;
return;
}
Query q = ToolHelper.InitEmbeddedDataToolQuery(mt);
QueryTable qt = q.Tables[0];
q.UserObject.Name = qt.MetaTable.Label;
StructureDisplayQuery = q;
QueryColumn qc = qt.FirstStructureQueryColumn;
if (qc != null) // setup dummy criteria
{
ParsedStructureCriteria pssc = new ParsedStructureCriteria();
pssc.SearchType = StructureSearchType.FullStructure; // just full structure search for now
pssc.Molecule = new MoleculeMx(MoleculeFormat.Smiles, "C"); // placeholder structure
pssc.ConvertToQueryColumnCriteria(qc);
qc.DisplayFormatString = "Highlight=true;Align=true";
}
string title = "Related Structures";
qt.Label = title;
DataTableMx dt = q.ResultsDataTable as DataTableMx;
Qm = ToolHelper.SetupQueryManager(q, dt);
MoleculeGridPageControl mgpc = RSC.MoleculeGridPageControl;
MoleculeGridPanel gp = mgpc.MoleculeGridPanel;
mgpc.Width = RSC.Width - 3; // be sure we have page control correctly sized
mgpc.Height = RSC.Height - mgpc.Top - 3;
ToolHelper.SetupGridPanelForDisplay(Qm, mgpc.MoleculeGridPanel, true, true);
MoleculeGridControl grid = mgpc.MoleculeGrid;
if (grid != null && grid.GV != null)
{
grid.GV.IndicatorWidth = 40; // narrow indicator a bit
}
//ToolHelper.DisplayData // build and display empty grid for query with columns scaled to fit the grid
// (q, dt, RSC.MoleculeGridPageControl.MoleculeGridPanel, true, true);
return;
}
/// <summary>
/// Do Generic display of a list of structures
/// </summary>
/// <param name="title"></param>
/// <param name="cidLabel"></param>
/// <param name="structLabel"></param>
/// <param name="structures"></param>
public static void DisplayStructures(
string title,
string cidLabel,
string structLabel,
List <MoleculeMx> structures,
MoleculeGridPanel gridPanel,
bool embedDataInQuery)
{
QueryManager qm = null;
MetaTable mt = MetaTableCollection.GetWithException("Generic_Structure_Table");
mt.MetaBrokerType = MetaBrokerType.NoSql;
Query q = ToolHelper.InitEmbeddedDataToolQuery(mt);
QueryTable qt = q.Tables[0];
qt.Label = title;
qt.GetQueryColumnByName("CompoundId").Label = cidLabel;
qt.GetQueryColumnByName("Structure").Label = structLabel;
DataTableMx dt = q.ResultsDataTable as DataTableMx;
for (int mi = 0; mi < structures.Count; mi++)
{
MoleculeMx cs = structures[mi];
DataRowMx dr = dt.NewRow();
string cid = cs.Id;
if (Lex.IsUndefined(cid))
{
cid = (mi + 1).ToString();
}
dr[qt.Alias + ".CompoundId"] = new CompoundId(cid);
dr[qt.Alias + ".Structure"] = cs;
dt.Rows.Add(dr);
}
DisplayData(q, dt, gridPanel, embedDataInQuery);
return;
}