/// <summary> /// Display the number of marked rows for current view /// </summary> internal void DisplayDodSelectedCount() { int cpdCount = 0, rowCount = 0; if (ActiveView != null && ActiveView.Qm != null && ActiveView.Qm.DataTableManager != null) { DataTableManager dtm = ActiveView.Qm.DataTableManager; cpdCount = dtm.SelectedKeyCount; if (cpdCount < 0) { cpdCount = 0; } rowCount = dtm.SelectedRowCount; if (rowCount < 0) { rowCount = 0; } } DodDockPanel.Text = "Selected Data - Compounds: " + StringMx.FormatIntegerWithCommas(cpdCount) + ", Rows: " + StringMx.FormatIntegerWithCommas(rowCount); return; }
/// <summary> /// OK button clicked, process input /// </summary> /// <returns></returns> DialogResult ProcessInput() { int rgCount; // number of Rgroups List <Rgroup> rgList; // list of existing Rgroups bool[] rgExists; // entry = true if rgroup exists in core Rgroup rg; bool oneD, twoD; // matrix dimensionality List <string> keys = null; Dictionary <string, List <QualifiedNumber> > mElem; // matrix element dictionary List <RgroupSubstituent>[] rSubs; // substituents seen for each Rgroup Query q, q0, q2; QueryTable qt, qt2; QueryColumn qc, qc2; MetaTable mt, mt2; MetaColumn mc, mc2; DataTableMx dt; DataRowMx dr; DialogResult dlgRslt; string tok; int ri, rii, si, qti, qci, bi, bi2; // Get core structure & list of R-groups MoleculeMx core = new MoleculeMx(MoleculeFormat.Molfile, SQuery.MolfileString); if (core.AtomCount == 0) { MessageBoxMx.ShowError("A Core structure with R-groups must be defined"); return(DialogResult.None); } if (!Structure.Checked && !Smiles.Checked && !Formula.Checked && !Weight.Checked && !Index.Checked) { MessageBoxMx.ShowError("At least one substituent display format must be selected."); return(DialogResult.None); } mt = MetaTableCollection.GetWithException("Rgroup_Decomposition"); qt = new QueryTable(mt); qc = qt.GetQueryColumnByNameWithException("Core"); qc.MolString = core.GetMolfileString(); // put core structure into table criteria qc.CriteriaDisplay = "Substructure search (SSS)"; qc.Criteria = "CORE SSS SQUERY"; qc = qt.GetQueryColumnByNameWithException("R1_Structure"); if (ShowCoreStructure.Checked) { qc.Label = "R-group, Core\tChime=" + core.GetChimeString(); // reference core in query col header label qc.MetaColumn.Width = 25; } RgroupDecomposition.SetSelected(qt, "R1_Structure", Structure.Checked); // select for retrieval if checked RgroupDecomposition.SetSelected(qt, "R1_Smiles", Smiles.Checked); RgroupDecomposition.SetSelected(qt, "R1_Formula", Formula.Checked); RgroupDecomposition.SetSelected(qt, "R1_Weight", Weight.Checked); RgroupDecomposition.SetSelected(qt, "R1_SubstNo", Index.Checked); string terminateOption = "First mapping"; // terminate on first complete match qc = qt.GetQueryColumnByNameWithException("Terminate_Option"); qc.Criteria = qt.MetaTable.Name + " = " + Lex.AddSingleQuotes(terminateOption); qc.CriteriaDisplay = "= " + Lex.AddSingleQuotes(terminateOption); QueryTable rgdQt = qt; // keep a ref to it if (QbUtil.Query == null || QbUtil.Query.Tables.Count == 0) { MessageBoxMx.ShowError("No current query."); return(DialogResult.None); } q0 = QbUtil.Query; // original query this analysis is based on q = q0.Clone(); // make copy of source query we can modify q.SingleStepExecution = false; qti = 0; while (qti < q.Tables.Count) // deselect query columns that we don't want { qt = q.Tables[qti]; if (Lex.Eq(qt.MetaTable.Name, "Rgroup_Decomposition")) { // remove any rgroup decomp table qti++; continue; } mt = qt.MetaTable; if (mt.MultiPivot || // check for tables not allowed in underlying query mt.MetaBrokerType == MetaBrokerType.CalcField || // (called ShouldPresearchAndTransform previously) mt.MetaBrokerType == MetaBrokerType.MultiTable || mt.MetaBrokerType == MetaBrokerType.RgroupDecomp) { MessageBoxMx.ShowError("Multipivot/Rgroup table \"" + qt.ActiveLabel + "\" can't be included in an underlying Rgroup Matrix query"); return(DialogResult.None); } for (qci = 0; qci < qt.QueryColumns.Count; qci++) { qc = qt.QueryColumns[qci]; if (qc.MetaColumn == null) { continue; } switch (qc.MetaColumn.DataType) { case MetaColumnType.CompoundId: // keep only these case MetaColumnType.Integer: case MetaColumnType.Number: case MetaColumnType.QualifiedNo: case MetaColumnType.String: break; default: qc.Selected = false; break; } } qti++; } q.AddQueryTable(rgdQt); // Add Rgroup decom table to end of cloned source query Progress.Show("Retrieving data..."); try { dlgRslt = ToolHelper.ExecuteQuery(ref q, out keys); if (dlgRslt != DialogResult.OK) { return(dlgRslt); } } catch (Exception ex) { MessageBoxMx.ShowError("Error executing query:\r\n" + ex.Message); return(DialogResult.None); } if (keys == null || keys.Count == 0) { Progress.Hide(); MessageBoxMx.ShowError("No results were returned by the query."); return(DialogResult.None); } // Scan modified query to get list of rgroup indexes that are present rgExists = new bool[32]; rgList = new List <Rgroup>(); QueryTable rgQt = q.GetQueryTableByName("Rgroup_Decomposition"); foreach (QueryColumn qc0 in rgQt.QueryColumns) { mc = qc0.MetaColumn; if (!(mc.Name.StartsWith("R") && mc.Name.EndsWith("_STRUCTURE") && qc0.Selected)) { continue; // skip if not a selected Rgroup structure } int len = mc.Name.Length - ("R" + "_STRUCTURE").Length; tok = mc.Name.Substring(1, len); if (!int.TryParse(tok, out ri)) { continue; } rgExists[ri - 1] = true; rg = new Rgroup(); rg.RIndex = ri; rg.VoPos = qc0.VoPosition; rgList.Add(rg); } for (bi = 1; bi < rgList.Count; bi++) { // sort by increasing R index rg = rgList[bi]; for (bi2 = bi - 1; bi2 >= 0; bi2--) { if (rg.RIndex >= rgList[bi2].RIndex) { break; } rgList[bi2 + 1] = rgList[bi2]; } rgList[bi2 + 1] = rg; } rgCount = rgList.Count; twoD = TwoD.Checked; if (rgCount == 1) { twoD = false; // if only 1 rgroup can't do as 2d } oneD = !twoD; // Read data into mElem and rgroup substituents into rSubs. // Matrix mElem is keyed on [R1Smiles, R2Smiles,... RnSmiles, FieldName] for 1d and // [R1Smiles, R2Smiles,... FieldName, RnSmiles] for 2d QueryManager qm = q.QueryManager as QueryManager; DataTableManager dtm = qm.DataTableManager; dt = qm.DataTable; mElem = new Dictionary <string, List <QualifiedNumber> >(); // matrix element dictionary rSubs = new List <RgroupSubstituent> [32]; // list of substituents seen for each Rgroup for (rii = 0; rii < rgCount; rii++) // alloc substituent list for rgroup { rSubs[rii] = new List <RgroupSubstituent>(); } int rowCount = 0; while (true) { // scan data accumulating rgroup substituents and data values dr = dtm.FetchNextDataRow(); if (dr == null) { break; } rowCount++; string cid = dr[dtm.KeyValueVoPos] as string; string lastMapCid = "", rgroupKey = "", rgroupKeyLast = ""; int mapCount = 0; for (rii = 0; rii < rgCount; rii++) // for { MoleculeMx rSub = dr[rgList[rii].VoPos] as MoleculeMx; if (rSub == null || rSub.AtomCount == 0) { continue; } ri = rgList[rii].RIndex; // actual R index in query int subIdx = RgroupSubstituent.Get(rSub, rSubs[rii]); // if (ri == 1 && subIdx != 0) subIdx = subIdx; // debug if (subIdx < 0) { continue; } string rKey = "R" + ri.ToString() + "_" + (subIdx + 1).ToString(); if (oneD || rii < rgCount - 1) { if (rgroupKey != "") { rgroupKey += "\t"; } rgroupKey += rKey; } else { rgroupKeyLast = rKey; } lastMapCid = cid; mapCount++; } if (lastMapCid == cid) // add the data if compound has a mapping { AccumulateMatrixElements(mElem, q, dr, rgroupKey, rgroupKeyLast, cid); } if (Progress.IsTimeToUpdate) { Progress.Show("Retrieving data: " + StringMx.FormatIntegerWithCommas(rowCount) + " rows..."); } } if (rowCount == 0) { Progress.Hide(); MessageBoxMx.ShowError("No data rows retrieved"); return(DialogResult.None); } if (twoD && (rSubs[rgCount - 1] == null || rSubs[rgCount - 1].Count == 0)) { // if 2D be sure we have at least one substituent for the last Rgroup Progress.Hide(); MessageBoxMx.ShowError("No substituents found for R" + rgCount.ToString()); return(DialogResult.None); } // Create a MetaTable & DataTable for matrix results Progress.Show("Analyzing data..."); mt = new MetaTable(); // create output table MatrixCount++; mt.Name = "RGROUPMATRIX_" + MatrixCount; mt.Label = "R-group Matrix " + MatrixCount; mt.MetaBrokerType = MetaBrokerType.RgroupDecomp; mc = // use sequence for key mt.AddMetaColumn("RgroupMatrixId", "No.", MetaColumnType.Integer, ColumnSelectionEnum.Selected, 3); mc.ClickFunction = "None"; // avoid hyperlink on this key mc.IsKey = true; int maxLeftR = rgCount; if (twoD) { maxLeftR = rgCount - 1; } for (ri = 0; ri < maxLeftR; ri++) { string rStr = "R" + (ri + 1).ToString(); if (Structure.Checked) { mc = mt.AddMetaColumn(rStr + "Str", rStr, MetaColumnType.Structure, ColumnSelectionEnum.Selected, 12); if (ri == 0 && ShowCoreStructure.Checked) // include core structure above R1 if requested { string chimeString = MoleculeMx.MolfileStringToSmilesString(SQuery.MolfileString); mc.Label = "R1, Core\tChime=" + chimeString; mc.Width = 25; } } if (Smiles.Checked) { mc = mt.AddMetaColumn(rStr + "Smi", rStr + " Smiles", MetaColumnType.String, ColumnSelectionEnum.Selected, 12); } if (Formula.Checked) { mc = mt.AddMetaColumn(rStr + "Mf", rStr + " Formula", MetaColumnType.String, ColumnSelectionEnum.Selected, 8); } if (Weight.Checked) { mc = mt.AddMetaColumn(rStr + "MW", rStr + " Mol. Wt.", MetaColumnType.Number, ColumnSelectionEnum.Selected, 6, ColumnFormatEnum.Decimal, 2); } if (Index.Checked) { mc = mt.AddMetaColumn(rStr + "Index", rStr + " Subst. Idx.", MetaColumnType.Number, ColumnSelectionEnum.Selected, 4); mc.Format = ColumnFormatEnum.Decimal; } } mc = // add column to contain result type mt.AddMetaColumn("ResultType", "Result Type", MetaColumnType.String, ColumnSelectionEnum.Selected, 12); if (oneD) // add just 1 column to contain results { mc = mt.AddMetaColumn("Results", "Results", MetaColumnType.QualifiedNo, ColumnSelectionEnum.Selected, 12); mc.MetaBrokerType = MetaBrokerType.RgroupDecomp; // broker to do special col handling for cond formtting if (QbUtil.Query.UserObject.Id > 0) { mc.DetailsAvailable = true; } } else // add col for each substituent for last rgroup { string rStr = "R" + rgCount.ToString(); for (si = 0; si < rSubs[rgCount - 1].Count; si++) { string cName = rStr + "_" + (si + 1).ToString(); string cLabel = cName.Replace("_", "."); RgroupSubstituent rgs = rSubs[ri][si]; // get substituent info if (Structure.Checked) // include structure { cLabel += "\tChime=" + rgs.Struct.GetChimeString(); } else if (Smiles.Checked) { cLabel += " = " + rgs.Struct.GetSmilesString(); } else if (Formula.Checked) { cLabel += " = " + rgs.Struct.MolFormula; } else if (Weight.Checked) { cLabel += " = " + rgs.Struct.MolWeight; } else if (Index.Checked) { cLabel += " = " + (si + 1).ToString(); } mc = mt.AddMetaColumn(cName, cLabel, MetaColumnType.QualifiedNo, ColumnSelectionEnum.Selected, 12); mc.MetaBrokerType = MetaBrokerType.RgroupDecomp; if (QbUtil.Query.UserObject.Id > 0) { mc.DetailsAvailable = true; } } } MetaTableCollection.UpdateGlobally(mt); // add as a known metatable if (mElem.Count == 0) // be sure we have a matrix { Progress.Hide(); MessageBoxMx.ShowError("No matrix can be created because insufficient data was found."); return(DialogResult.None); } // Build the DataTable Progress.Show("Building data table..."); q2 = new Query(); // build single-table query to hold matrix qt2 = new QueryTable(q2, mt); dt = DataTableManager.BuildDataTable(q2); Dictionary <string, List <QualifiedNumber> > .KeyCollection kc = mElem.Keys; string[] rgKeys = new string[mElem.Count]; kc.CopyTo(rgKeys, 0); Array.Sort(rgKeys); string[] rgKey = null, lastRgKey = null; int rki = 0; for (rki = 0; rki < rgKeys.Length; rki++) { rgKey = rgKeys[rki].Split('\t'); int riTop = rgCount + 1; // all r substituents & field name on left if (twoD) { riTop = rgCount; } for (ri = 0; ri < riTop; ri++) // see if any changes in left side substituents or field name { if (lastRgKey == null || rgKey[ri] != lastRgKey[ri]) { break; } } if (ri < riTop || oneD) // if 2d then new row only if some change before last R { dr = dt.NewRow(); dt.Rows.Add(dr); dr[dtm.KeyValueVoPos + 1] = new NumberMx(dt.Rows.Count); // integer row key } if (!HideRepeatingSubstituents.Checked) { ri = 0; // start at first if not hiding } lastRgKey = rgKey; for (ri = ri; ri < riTop; ri++) // build row with these { string rgSub = rgKey[ri]; // get substituent id or table.column name if (rgSub == "") { continue; } if (ri < riTop - 1) { // output substituent and/or smiles string rStr = "R" + (ri + 1).ToString(); si = rgSub.IndexOf("_"); si = Int32.Parse(rgSub.Substring(si + 1)) - 1; // get substituent index RgroupSubstituent rgs = rSubs[ri][si]; // get substituent info if (Structure.Checked) { qc2 = qt2.GetQueryColumnByName(rStr + "Str"); dr[QcToDcName(qc2)] = rgs.Struct; } if (Smiles.Checked) { qc2 = qt2.GetQueryColumnByName(rStr + "Smi"); dr[QcToDcName(qc2)] = new StringMx(rgs.Struct.GetSmilesString()); } if (Formula.Checked) { qc2 = qt2.GetQueryColumnByName(rStr + "Mf"); dr[QcToDcName(qc2)] = new StringMx(rgs.Struct.MolFormula); } if (Weight.Checked) { qc2 = qt2.GetQueryColumnByName(rStr + "Mw"); dr[QcToDcName(qc2)] = new NumberMx(rgs.Struct.MolWeight); } if (Index.Checked) { qc2 = qt2.GetQueryColumnByName(rStr + "Index"); dr[QcToDcName(qc2)] = new NumberMx(si + 1); } } else // output field name { string[] sa = rgSub.Split('.'); // get field name qt = q.GetQueryTableByName(sa[0]); qc = qt.GetQueryColumnByName(sa[1]); string fieldName = qc.ActiveLabel; if (q0.Tables.Count >= 3) // qualify by table if 3 or more tables in original query { fieldName = qt.ActiveLabel + " - " + fieldName; } qc2 = qt2.GetQueryColumnByName("ResultType"); dr[QcToDcName(qc2)] = new StringMx(fieldName); } } // Output value string cName; if (oneD) { cName = "Results"; } else { cName = rgKey[rgCount]; // get key for this substituent (e.g. R2_1) } if (Lex.IsUndefined(cName)) { continue; // may be no substituent match } qc2 = qt2.GetQueryColumnByName(cName); QualifiedNumber qn = SummarizeData(mElem[rgKeys[rki]]); // get summarized value dr[QcToDcName(qc2)] = qn; } ToolHelper.DisplayData(q2, dt, true); UsageDao.LogEvent("RgroupMatrix"); Progress.Hide(); return(DialogResult.OK); }
static string FIC(int n) { return(StringMx.FormatIntegerWithCommas(n)); }