public void ClearGrid()
{
DataTableMx dt = Qm.DataTable;
dt.Clear();
ToolHelper.RefreshDataDisplay(Qm);
string title = "Related Structures";
Qm.MoleculeGrid.SetTableHeaderCaption(0, title);
return;
}
/// <summary>
/// ClearDataAndGrid
/// </summary>
public void ClearDataAndGrid()
{
if (Qm == null || Qm.DataTable == null)
{
return;
}
DataTableMx dt = Qm.DataTable;
dt.Clear();
ToolHelper.RefreshDataDisplay(Qm);
SearchStatusLabel.Appearance.ForeColor = Color.Black;
SearchStatusLabel.Text = "Matching Structures: 0";
//string title = "Matching Structures";
//Qm.MoleculeGrid.SetTableHeaderCaption(0, title);
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>
/// Attempt to read existing results file into the query DataTable
/// </summary>
/// <param name="qm"></param>
public void ReadBinaryResultsFile(string fileName)
{
QueryTable qt;
QueryColumn qc;
BinaryReader br = null;
Stopwatch sw = Stopwatch.StartNew();
try
{
bool saveHandlersEnabled = Qm.DataTable.EnableDataChangedEventHandlers(false); // disable for faster load
bool saveUpdateMaxRowsPerKey = UpdateMaxRowsPerKeyEnabled;
UpdateMaxRowsPerKeyEnabled = false; // disable for faster load
int id = Query.UserObject.Id;
if (id <= 0)
{
throw new Exception("Query not saved");
}
if (DataTableMx == null || DataTableMx.Columns.Count == 0)
{
throw new Exception("DataTable not defined");
}
br = BinaryFile.OpenReader(fileName);
string sq = br.ReadString();
Query q0 = Query.Deserialize(sq); // deserialize the saved query
QueryManager qm0 = new QueryManager();
qm0.LinkMember(q0);
ResultsFormat rf0 = new ResultsFormat(qm0, OutputDest.WinForms);
ResultsFormatFactory rff0 = new ResultsFormatFactory(qm0, OutputDest.WinForms);
rff0.Build(); // build format with vo positions
// The cached query cols should match those of the current query: however,
// we'll create a mapping just in case they don't
int voArrayLen0 = br.ReadInt32(); // cached vo array len
int voArrayLen = DataTableMx.Columns.Count - KeyValueVoPos; // current query vo array len
List <int> q0VoMap = new List <int>(); // vo position in cached query data
List <int> qVoMap = new List <int>(); // vo position in current version of query
q0VoMap.Add(0); // first position is the common key value
qVoMap.Add(0);
foreach (QueryTable qt0 in q0.Tables) // scan each table in cached data
{
foreach (QueryColumn qc0 in qt0.QueryColumns) // and each column
{
if (qc0.VoPosition < 0)
{
continue; // skip if not mapped to the vo in cached data
}
int q0VoPos = qc0.VoPosition - KeyValueVoPos; // where it is in cache
int qvoPos = -1; // where it will go
qt = Query.GetTableByName(qt0.MetaTable.Name);
if (qt != null)
{
qc = qt.GetQueryColumnByName(qc0.MetaColumn.Name);
if (qc != null)
{
qvoPos = qc.VoPosition - KeyValueVoPos;
}
}
q0VoMap.Add(q0VoPos); // where it is in saved data
qVoMap.Add(qvoPos); // where it will go (not including attributes & check cols)
}
}
if (q0VoMap.Count != voArrayLen0)
{
throw new Exception("Cached Vo length doesn't match list of selected columns");
}
DataTableMx.Clear(); // clear the rows
CidList cidList = new CidList();
object[] voa = new object[voArrayLen]; // array to fill
while (!BinaryFile.ReaderEof(br)) // process each row
{
for (int mi = 0; mi < q0VoMap.Count; mi++) // each col
{
object o = VoArray.ReadBinaryItem(br);
if (mi == 0 && o != null) // add to key list if key
{
cidList.Add(o.ToString(), false);
}
if (qVoMap[mi] >= 0) // save in new buf if mapped
{
voa[qVoMap[mi]] = o;
}
}
DataRowMx dr = AddDataRow(voa);
}
br.Close();
Qm.DataTable.EnableDataChangedEventHandlers(saveHandlersEnabled);
UpdateMaxRowsPerKeyEnabled = saveUpdateMaxRowsPerKey;
InitializeRowAttributes(false);
ResultsKeys = cidList.ToStringList(); // include keys in DTM as well
double ms = sw.Elapsed.TotalMilliseconds;
return;
}
catch (Exception ex)
{
if (br != null)
{
br.Close();
}
throw new Exception(ex.Message, ex);
}
}
