/// <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);
}