void AddRow(
DataTableMx dt,
string t1,
string t2,
int cpdCount)
{
int voLen = dt.Columns.Count;
object[] vo = new object[voLen];
vo[2] = t1;
vo[3] = t1;
vo[4] = t2;
vo[5] = cpdCount;
DataRowMx dr = dt.NewRow();
dr.ItemArrayRef = vo; // copy ref for efficiency since vo won't be changed
dt.Rows.Add(dr);
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;
}
/// <summary>
/// Update the match counts panel and structure view based on a set of structures and filter values
/// </summary>
/// <param name="excludeCurrentHitList"></param>
/// <param name="rssrs"></param>
public void DisplayRelatedStructures(
List <StructSearchMatch> fml)
{
MoleculeMx cs;
if (fml == null || fml.Count == 0)
{
DisplayEmptyStructureGrid();
return;
}
if (StructureDisplayQuery == null)
{
BuildStructureDisplayQuery(); // initial setup
}
Query q = StructureDisplayQuery;
QueryTable qt = q.Tables[0];
DataTableMx dt = Qm.DataTable;
MoleculeGridControl grid = Qm.MoleculeGrid;
grid.BeginUpdate();
dt.Clear(); // filter table
HashSet <string> cidSet = new HashSet <string>();
for (int mi = 0; mi < fml.Count; mi++) // build and add the rows to the datatable of structures
{
StructSearchMatch ssm = fml[mi];
DataRowMx dr = dt.NewRow();
dr[qt.Alias + ".CompoundId"] = ssm.SrcCid;
cs = new MoleculeMx(ssm.MolStringFormat, ssm.MolString);
if (Lex.IsDefined(ssm.SrcCid))
{
cs.SetMolComments("CorpId=" + ssm.SrcCid); // Attach CorpId to Molfile so it will be rendered correctly
}
if (ssm.SearchType == StructureSearchType.SmallWorld && Lex.IsDefined(ssm.GraphicsString))
{
cs.SvgString = ssm.GraphicsString;
}
dr[qt.Alias + ".Structure"] = cs;
dr[qt.Alias + ".MatchType"] = ssm.SearchTypeName;
dr[qt.Alias + ".MatchScore"] = ssm.MatchScore;
dr[qt.Alias + ".Database"] = ssm.SrcName;
dt.Rows.Add(dr);
cidSet.Add(ssm.SrcCid);
}
Qm.DataTableManager.InitializeRowAttributes();
string title = "Related Structures - Matches: " + fml.Count + ", Compound Ids: " + cidSet.Count;
Qm.MoleculeGrid.SetTableHeaderCaption(0, title);
if (!RSC.MoleculeGridPageControl.Visible)
{
RSC.MoleculeGridPageControl.Visible = true;
}
grid.EndUpdate();
ToolHelper.RefreshDataDisplay(Qm);
return;
}
/// <summary>
/// Create and execute the drill down query
/// </summary>
/// <param name="sender"></param>
/// <param name="e"></param>
void BuildAndRunDrillDownQuery(object sender, PivotCellEventArgs e)
{
object o;
PivotDrillDownDataSource ds = e.CreateDrillDownDataSource();
if (ds.RowCount <= 0)
{
return; // no data
}
Query q2 = Qm.Query.Clone();
q2.ShowGridCheckBoxes = false;
// Build name for drilldown from row and column fields values
string txt = "";
PivotGridField[] rf = e.GetRowFields();
PivotGridField[] ca = e.GetColumnFields();
Array.Resize(ref rf, rf.Length + ca.Length);
Array.Copy(ca, 0, rf, rf.Length - ca.Length, ca.Length);
foreach (PivotGridField f in rf)
{
o = e.GetFieldValue(f);
if (o != null && o.ToString() != "")
{
if (txt != "")
{
txt += ", ";
}
txt += o.ToString();
}
}
if (e.ColumnValueType == PivotGridValueType.GrandTotal ||
e.RowValueType == PivotGridValueType.GrandTotal)
{
txt += " Grand Total";
}
else if (e.ColumnValueType == PivotGridValueType.Total ||
e.RowValueType == PivotGridValueType.Total)
{
txt += " Total";
}
q2.UserObject.Name = txt;
// Create DataTable containing drill down data
DataTableMx dt2 = DataTableManager.BuildDataTable(q2);
for (int ri = 0; ri < ds.RowCount; ri++)
{ // copy rows over
DataRowMx dr2 = dt2.NewRow();
object[] vo = dr2.ItemArrayRef; // get ref to the item array
for (int ci = 0; ci < dt2.Columns.Count; ci++)
{
//if (ci == 14) ci = ci; // debug
vo[ci] = ds.GetValue(ri, ci); // direct copy into ItemArray
}
dt2.Rows.Add(dr2);
}
QueryManager qm2 = ToolHelper.SetupQueryManager(q2, dt2);
qm2.ResultsFormat.OutputFormContext = OutputFormContext.Popup;
PopupGrid pug = new PopupGrid(qm2);
MoleculeGridPanel.ConfigureAndShow(qm2, pug);
return;
}
