/// <summary> /// Handle conversion of Mobius custom data types between the grid and the underlying DataSet /// </summary> /// <param name="sender"></param> /// <param name="e"></param> void ProcessCustomUnboundColumnDataEvent(object sender, CustomColumnDataEventArgs e) { MobiusDataType mdt = null; FormattedFieldInfo ffi = null; bool formatted = false; NumberMx numberEx; StringMx stringEx; ImageMx imageMx; DateTimeMx dateTimeEx; DataRowMx dr = null; BandedGridView mbgv; int nonNullDri; string debugMsg; if (DebugMx.False) // fillValuesImmediately debug test { e.Value = "XXX"; return; } DateTime t0 = DateTime.Now; int callId = ++UnboundCalls; // get id for this call if (sender is BandedGridView) { mbgv = sender as BandedGridView; } if (Grid.DataSource == null) { return; } CellInfo ci = Grid.GetDataTableCellInfo(e.ListSourceRowIndex, e.Column); //if (e.ListSourceRowIndex == 2 && ci.DataRowIndex == 1) e = e; // debug //if (ci.Mc.DataType == MetaColumnType.CompoundId && ci.DataRowIndex > 0) ci = ci; // debug //DebugLog.Message("CustomUnboundColumnData " + ci.DataRowIndex + ", " + ci.DataColIndex + ", " + ci.DataValue.ToString()); if (ci.Rfld == null) { return; } QueryManager qm = Grid.QueryManager; ResultsFormatter fmtr = qm.ResultsFormatter; ResultsFormat rf = qm.ResultsFormat; if (e.ListSourceRowIndex == GridControl.NewItemRowHandle || e.ListSourceRowIndex >= Qm.DataTable.Rows.Count) // new row being created { if (NewRow == null) { NewRow = Qm.DataTable.NewRow(); } dr = NewRow; } else if (e.ListSourceRowIndex >= 0 && ci.DataRowIndex >= 0) // row exist in DataTable (i.e. not new row) { AdjustDataRowToRender(ci); if (ci.DataRowIndex >= 0) { dr = DataTable.Rows[ci.DataRowIndex]; if (ci.DataRowIndex == 0) { } } } else { if (DebugDetails) { ClientLog.Message("Fail 1"); } return; // something else, ignore } // Store edited data for unbound column in DataTable if (e.IsSetData) { SetGridData(e, ci); return; } else if (!e.IsGetData) { return; // just return if not GetData as expected } // Get data from underlying unbound dataset & return in format for grid //if (ci.Mc.DataType == MetaColumnType.Structure) ci = ci; // debug //if (ci.Mc.DataType == MetaColumnType.String) ci = ci; // debug //if (ci.DataValue is StringEx && ((StringEx)ci.DataValue).Value == " ") ci = ci; // debug UnboundGets++; if (dr == null) { e.Value = null; if (DebugDetails) { ClientLog.Message("Fail 2"); // debug } return; } if (Dtm.IsRetrievingDataMessageRow(dr) && ci.Mc != null && !ci.Mc.IsGraphical) { //if (ci.Mc.IsKey) // show retrieving data message for key field e.Value = "Retrieving data..."; return; } object fieldValue = dr[ci.DataColIndex]; if (DebugDetails && fieldValue is MoleculeMx) // debug { MoleculeMx cs = fieldValue as MoleculeMx; MoleculeFormat csType = cs.PrimaryFormat; string csValue = cs.PrimaryValue; int csLen = cs.PrimaryValue.Length; string molfile = cs.GetMolfileString(); molfile = molfile; } try { // If already formatted use existing formatting info ffi = null; if (fieldValue is MobiusDataType) { mdt = (MobiusDataType)fieldValue; if (mdt.FormattedBitmap != null) { ffi = new FormattedFieldInfo(); ffi.FormattedBitmap = mdt.FormattedBitmap; } else if (mdt.FormattedText != null) { ffi = new FormattedFieldInfo(); ffi.FormattedText = mdt.FormattedText; } if (ffi != null) // if formatted then copy other format attributes as well { ffi.BackColor = mdt.BackColor; ffi.ForeColor = mdt.ForeColor; ffi.Hyperlink = mdt.Hyperlink; } } // If not formatted then format if (ffi == null) // need to format? { // Format non-image field (including structures) if (ci.Mc.DataType != MetaColumnType.Image) // format other than image immediately { //if (ci.Mc.DataType == MetaColumnType.Structure) // debug //{ // DebugLog.Message(fieldValue.ToString()); // UIMisc.Beep(); //} ffi = fmtr.FormatField(ci.Rt, ci.TableIndex, ci.Rfld, ci.FieldIndex, dr, e.ListSourceRowIndex, fieldValue, ci.DataRowIndex, false); FormatFieldCalls++; if (ci.Mc.DataType == MetaColumnType.Structure) { FormatStructureFieldCalls++; } StoreFormattingInformationInMdt(ffi, fieldValue, dr, ci, mdt); formatted = true; } // Image: start asynch call to get image in background as necessary since it is too slow to wait for it here else { if (fieldValue is ImageMx) { imageMx = fieldValue as ImageMx; } else { imageMx = new ImageMx(); if (fieldValue != null) { if (fieldValue is MobiusDataType) { imageMx.DbLink = (fieldValue as MobiusDataType).DbLink; } else { imageMx.DbLink = fieldValue.ToString(); // store field value as dblink } } dr.ItemArrayRef[ci.DataColIndex] = imageMx; // store new image object without firing event } mdt = imageMx; // copy image object to general MobiusDataType ffi = new FormattedFieldInfo(); if (imageMx.FormattedBitmap != null) // already have bitmap? { ffi.FormattedBitmap = imageMx.FormattedBitmap; } else if (imageMx.Value != null) // have the bitmap, just need to scale it { int fieldWidth = ci.Rfld.FieldWidth; // current field width in milliinches int desiredWidth = (int)((fieldWidth / 1000.0) * GraphicsMx.LogicalPixelsX * 1.0); // width in pixels imageMx.FormattedBitmap = BitmapUtil.ScaleBitmap(imageMx.Value, desiredWidth); ffi.FormattedBitmap = imageMx.FormattedBitmap; } else if (imageMx.IsRetrievingValue) // already retrieving? { ffi.FormattedBitmap = (Bitmap)RetrievingImageMsg.Image; // put up the processing image } else if (SS.I.AsyncImageRetrieval) // start async image retrieval { FormatImageFieldCalls++; GetImageBitmapAsync(ci, dr, e.ListSourceRowIndex, fieldValue, imageMx, callId); ffi.FormattedBitmap = (Bitmap)RetrievingImageMsg.Image; // put up the processing image } else // do synchronous image retrieval { GetImageBitmap(ci, dr, e.ListSourceRowIndex, fieldValue, imageMx, callId); ffi.FormattedBitmap = imageMx.FormattedBitmap; formatted = true; } } } //if (ci.Mc.DataType == MetaColumnType.CompoundId && String.IsNullOrEmpty(fmtdFld.Hyperlink)) ci = ci; // debug //if (mdt is CompoundId) mdt = mdt; // debug if (e.Column.ColumnEdit is RepositoryItemPictureEdit) { if (ffi != null && ffi.FormattedBitmap != null) { e.Value = ffi.FormattedBitmap; } else { e.Value = new Bitmap(1, 1); // avoid no-image data message } //ffi.FormattedBitmap.Save(@"c:\download\test.bmp"); // debug } else { e.Value = ffi.FormattedText; // non-picture column } if (ci.DataRowIndex == DataTable.Rows.Count - 1 && // if at end of DataTable && more rows available, request them !Dtm.RowRetrievalComplete) { //Progress.Show("Retrieving data..."); // put up progress dialog if not already up //if (WaitForMoreDataStartTime.Equals(DateTime.MinValue)) // say we've started waiting for data //{ // WaitForMoreDataStartTime = DateTime.Now; // ClientLog.Message("Set WaitForMoreDataStartTime: " + WaitForMoreDataStartTime.ToLongTimeString()); //} if (Dtm.RowRetrievalState == RowRetrievalState.Paused) { Dtm.StartRowRetrieval(); // .ReadNextRowsFromQueryEngine(); // restart retrieval } } else if (Lex.StartsWith(Progress.GetCaption(), "Retrieving data...") || Lex.IsUndefined(Progress.GetCaption())) { // hide any "Retrieving data..." message Progress.Hide(); //SystemUtil.Beep(); } Grid.LastRowRendered = e.ListSourceRowIndex; if (DebugDetails) { debugMsg = "Grid.GetData: " + callId + ", e.Row = " + e.ListSourceRowIndex + ", e.Col = " + e.Column.AbsoluteIndex + ", Formatted = " + (formatted ? "T" : "F") + ", Time(ms) = " + TimeOfDay.Delta(t0) + ", ColLabel = " + ci.Qc.ActiveLabel; debugMsg += ", FieldValue = "; if (fieldValue != null) { debugMsg += fieldValue.ToString(); } debugMsg += ", e.Value = "; if (e.Value != null) { debugMsg += e.Value.ToString(); } else { debugMsg += "null"; } ClientLog.Message(debugMsg); } // TODO: This does a some unnecessary hides which cause flashing of the window frame // This happens when we are not at the end of the DataTable but don't know if any additional requests // for rendering will occur. May be better to move this to DataTableManger when we detect // that we have retrieved a row that is below the level of those displayed in the grid or all rows have been retrieved. // Also maybe in MoleculeGridControl.RetrievalMonitorTimer_Tick } catch (Exception ex) { if (e.Column.ColumnEdit is RepositoryItemPictureEdit) { e.Value = new Bitmap(1, 1); // avoid no-image data message } else { e.Value = ex.Message; } string msg = "ColumnView_CustomUnboundColumnData Exception"; if (ci.Rfld != null) { msg += ", MetaColumn: " + ci.Rfld.MetaColumn.MetaTable.Name + "." + ci.Rfld.MetaColumn.Name; } msg += ", DataColIndex: " + ci.DataColIndex + ", DataRowIndex: " + ci.DataRowIndex; if (fieldValue != null) { msg += ", Value: " + fieldValue.ToString(); } ClientLog.Message(msg); } // t0 = TimeOfDay.Milliseconds() - t0; // ClientLog.Message("CustomUnboundColumnData event time: " + t0); }
/// <summary> /// Build fingerprint /// </summary> /// <param name="mol"></param> public static BitSetFingerprint BuildBitSetFingerprint( IAtomContainer mol, FingerprintType fpType, int fpSubtype = -1, int fpLen = -1) { // Data for Tanimoto similarity using various fingerprint types for CorpId 123456 query. // Cart - Standard MDL Oracle Cartridge scores // // Similarity Score // ------------------------------------------------ // Size -> 192 896 1024 1024 128 1024 320 // CorpId Cart MACCS PbChm ECFP4 EXT EState Basic Sbstr // ------ ---- ---- ---- ---- ---- ---- ---- ---- // 123456 0.99 1.00 1.00 1.00 1.00 1.00 1.00 1.00 // 123456 0.99 0.98 0.96 0.77 0.95 1.00 0.95 1.00 // 123456 0.99 0.98 0.96 0.77 0.95 1.00 0.94 1.00 // 123456 0.99 1.00 1.00 1.00 1.00 1.00 1.00 1.00 // 123456 0.99 1.00 1.00 1.00 1.00 1.00 1.00 1.00 // 123456 0.99 0.91 1.00 0.81 1.00 1.00 1.00 1.00 // 123456 0.98 0.95 1.00 0.74 0.92 1.00 0.93 0.94 // 123456 0.98 1.00 1.00 1.00 1.00 1.00 1.00 1.00 // 123456 0.98 1.00 1.00 1.00 1.00 1.00 1.00 1.00 // 123456 0.98 1.00 0.83 0.76 0.77 0.90 0.76 0.94 // LSH Bin Count - The number of LSH bins (of 25) that match the query bin values //-------------- // CorpId MAC PbC ECFP EX // ------ --- --- --- --- // 123456 25 25 25 25 // 123456 25 20 7 16 // 123456 25 20 9 19 // 123456 25 25 25 25 // 123456 25 25 25 25 // 123456 20 25 9 25 // 123456 21 25 11 17 // 123456 25 25 25 25 // 123456 25 25 25 25 // 123456 25 9 6 11 // Data for Tanimoto similarity using various Circular fingerprint types. // Using 2 molecules where the 2nd just has an added methyl group. // // Measure Score // -------- ----- // ECFP0 1.00 // ECFP2 .88 // ECFP4 .75 // ECFP6 .64 // FCFP0 1.00 // FCFP2 .92 // FCFP4 .84 // FCFP6 .74 IFingerprinter ifptr = null; IBitFingerprint ibfp = null; BitSetFingerprint bfp = null; BitSet bs; IAtomContainer mol2; string s = ""; DateTime t0 = DateTime.Now; double getFptrTime = 0, buildFpTime = 0; if (fpType == FingerprintType.Basic) // size = 1024 { ifptr = new Fingerprinter(); } else if (fpType == FingerprintType.Circular) // size variable { int cfpClass = fpSubtype; if (cfpClass < CircularFingerprinter.CLASS_ECFP0 || cfpClass > CircularFingerprinter.CLASS_ECFP6) { cfpClass = CircularFingerprintType.DefaultCircularClass; // default class } if (fpLen < 0) { fpLen = CircularFingerprintType.DefaultCircularLength; // default length } ifptr = new CircularFingerprinter(cfpClass, fpLen); //CircularFingerprinter cfp = (CircularFingerprinter)ifptr; //ICountFingerprint cntFp = cfp.getCountFingerprint(mol); // debug //s = CircularFpToString(cfp); // debug } else if (fpType == FingerprintType.Extended) // size = 1024 { ifptr = new ExtendedFingerprinter(); // use DEFAULT_SIZE and DEFAULT_SEARCH_DEPTH } else if (fpType == FingerprintType.EState) // size = 128 { ifptr = new EStateFingerprinter(); // use DEFAULT_SIZE and DEFAULT_SEARCH_DEPTH } else if (fpType == FingerprintType.MACCS) // size = 192 { if (MACCSFp == null) { MACCSFp = new MACCSFingerprinter(); } ifptr = MACCSFp; } else if (fpType == FingerprintType.PubChem) // size = 896 { IChemObjectBuilder builder = DefaultChemObjectBuilder.getInstance(); ifptr = new PubchemFingerprinter(builder); } else if (fpType == FingerprintType.ShortestPath) // size = { ifptr = new ShortestPathFingerprinter(); // fails with atom type issue for many structures (e.g. 123456) } else if (fpType == FingerprintType.Signature) // size = { ifptr = new SignatureFingerprinter(); // can't convert array fingerprint to bitsetfingerprint } else if (fpType == FingerprintType.Substructure) // size = 320 { ifptr = new SubstructureFingerprinter(); } else { throw new Exception("Invalid CdkFingerprintType: " + fpType); } getFptrTime = TimeOfDay.Delta(ref t0); ibfp = ifptr.getBitFingerprint(mol); bfp = (BitSetFingerprint)ibfp; buildFpTime = TimeOfDay.Delta(ref t0); //long size = bfp.size(); //int card = bfp.cardinality(); return(bfp); }
/// <summary> /// Method to get bitmap /// </summary> /// <param name="index"></param> /// <returns></returns> private GetImageBitmapArgs GetImageBitmap(CellInfo ci, DataRowMx dr, int listSourceRowIndex, object fieldValue, ImageMx imageMx, int callId) { DateTime t0 = DateTime.Now; QueryManager qm = Grid.QueryManager; ResultsFormatter fmtr = qm.ResultsFormatter; FormattedFieldInfo ffi = fmtr.FormatField(ci.Rt, ci.TableIndex, ci.Rfld, ci.FieldIndex, dr, listSourceRowIndex, fieldValue, ci.DataRowIndex, false); if (ffi.FormattedBitmap == null) { ffi.FormattedBitmap = new Bitmap(1, 1); } imageMx.FormattedBitmap = ffi.FormattedBitmap; // store ref to bitmap imageMx.Value = imageMx.FormattedBitmap; // value is also the bitmap imageMx.IsRetrievingValue = false; // retrieve is complete StoreFormattingInformationInMdt(ffi, fieldValue, dr, ci, imageMx); //if (Debug) ClientLog.Message("GetImageBitmap complete for callId: " + callId + ", Time(ms) = " + TimeOfDay.Delta(t0)); GetImageBitmapArgs a = new GetImageBitmapArgs(); a.ci = ci; a.dr = dr; a.listSourceRowIndex = listSourceRowIndex; a.fieldValue = fieldValue; a.imageMx = imageMx; a.callId = callId; return(a); }
/// <summary> /// Write temporary list /// </summary> /// <param name="dsName">Name of datasource</param> /// <param name="listName">Name of list</param> /// <param name="listItems">The list of items to write</param> /// <param name="numeric">Store list items in numeric column if true, text otherwise</param> public static string Write( string dsName, string listName, List <string> listItems, int firstKeyIdx, int keyCount, bool numeric) { DbCommandMx cmd = null; Oracle.DataAccess.Client.OracleDbType parmType; string fullTableName, sKey; int iKey, i1; object o; DataSourceMx ds = GetDataSourceInfo(ref dsName, ref listName, out fullTableName); TruncateListTable(dsName, listName); if (keyCount == 0) { return(null); // nothing to write } string sql = "insert into <schema.name> (<cols>) values(:0)"; sql = sql.Replace("<schema.name>", fullTableName); if (numeric) { sql = sql.Replace("<cols>", "intKey"); } else { sql = sql.Replace("<cols>", "stringKey"); } object[][] pva = DbCommandMx.NewObjectArrayArray(1, keyCount); // alloc insert row array if (numeric) { for (i1 = 0; i1 < keyCount; i1++) { if (int.TryParse(listItems[firstKeyIdx + i1], out iKey)) { pva[0][i1] = iKey; } else { pva[0][i1] = DBNull.Value; } } parmType = Oracle.DataAccess.Client.OracleDbType.Int32; } else // string keys { for (i1 = 0; i1 < keyCount; i1++) { sKey = listItems[firstKeyIdx + i1]; if (!Lex.IsNullOrEmpty(sKey)) { pva[0][i1] = sKey; } else { pva[0][i1] = DBNull.Value; } } parmType = Oracle.DataAccess.Client.OracleDbType.Varchar2; } try { DateTime t0 = DateTime.Now; cmd = new DbCommandMx(); DbConnectionMx dbc = DbConnectionMx.GetConnection(dsName); cmd.MxConn = dbc; cmd.Prepare(sql, parmType); int insCount = cmd.ExecuteArrayNonReader(pva, ref keyCount); int tDelta = (int)TimeOfDay.Delta(t0); if (Debug) { DebugLog.Message("Write TempDbList for KeyCount: " + insCount + ", Time: " + tDelta); } } catch (Exception ex) { throw ex; } finally { cmd.Dispose(); } return(fullTableName); }