/// <summary>
/// Get structure bitmap with optional caption
/// </summary>
/// <param name="pixWidth"></param>
/// <param name="pixHeight"></param>
/// <param name="desiredBondLength">Desired length in milliinches</param>
/// <param name="cellStyle"></param>
/// <param name="caption"></param>
/// <returns></returns>
public Bitmap GetFixedHeightMoleculeBitmap(
int pixWidth,
int pixHeight,
DisplayPreferences dp,
CellStyleMx cellStyle,
string caption)
{
const int minWidth = 100, minHeight = 100;
if (pixWidth < minWidth)
{
pixWidth = minWidth;
}
if (pixHeight < minHeight)
{
pixHeight = minHeight;
}
Bitmap bm = null;
if (cellStyle == null)
{
Font font = new Font("Tahoma", 8.25f);
cellStyle = new CellStyleMx(font, Color.Black, Color.Empty);
}
if (dp == null)
{
dp = new DisplayPreferences();
//SetStandardDisplayPreferences(dp);
}
//if (Lex.Contains(qc.Criteria, "SSS")) // no H display if SS query
// dp.HydrogenDisplayMode = HydrogenDisplayMode.Off;
if (String.IsNullOrEmpty(caption))
{
bm = GetMoleculeBitmap(pixWidth, pixHeight, dp);
}
else
{
bm = GetMoleculeBitmap(pixWidth, pixHeight + 20, dp); // get image with a bit of extra height for text
Rectangle captionRect = new Rectangle(2, 0, pixWidth, pixHeight); // show the text part
Graphics g = System.Drawing.Graphics.FromImage(bm);
Brush brush = Brushes.Black;
if (cellStyle.ForeColor == Color.Blue)
{
brush = Brushes.Blue;
}
g.DrawString(caption, cellStyle.Font, brush, captionRect);
}
return(bm);
}
public MobiusDataType(
String s,
CellStyleMx cellStyle)
{
FormattedText = s;
if (cellStyle != null)
{
this.BackColor = cellStyle.BackColor;
this.ForeColor = cellStyle.ForeColor;
}
}
static string SerializeDatabaseHeaderForGrid(
List <UcdbUoAssoc> ucdbUoAssoc,
int position,
UserCmpndDbDao udbs)
{
UcdbDatabase ucdb = ucdbUoAssoc[position].Ucdb;
StringBuilder sb = new StringBuilder();
sb.Append((position + 1).ToString());
sb.Append("\t");
sb.Append(ucdb.Name);
sb.Append("\t");
sb.Append(ucdb.Public.ToString());
sb.Append("\t");
sb.Append(ucdb.CompoundCount.ToString());
sb.Append("\t");
sb.Append(ucdb.ModelCount.ToString());
sb.Append("\t");
if (ucdb.PendingStatus == UcdbWaitState.DatabaseStorage ||
ucdb.PendingStatus == UcdbWaitState.ModelPredictions)
{ // color to show if update is running
CellStyleMx cs = new CellStyleMx();
Font f = new Font("Arial", 9, FontStyle.Regular);
cs = new CellStyleMx(f, Color.Black, Color.White);
//if (udbs.UpdateIsRunning(ucdb))
// cs.ForeColor = Color.Green; // running
//else if (udbs.UpdateIsPending(ucdb))
// cs.ForeColor = Color.Orange; // waiting to start
//else cs.ForeColor = Color.Red; // started but stalled
sb.Append("<CellStyle " + cs.Serialize() + ">");
sb.Append(ucdb.PendingCompoundCount.ToString());
}
else
{
sb.Append("Complete");
}
sb.Append("\t");
sb.Append(ucdb.CreationDate.ToShortDateString());
sb.Append("\t");
sb.Append(ucdb.UpdateDate.ToShortDateString());
sb.Append("\t");
sb.Append(ucdb.OwnerUserName);
sb.Append("\t");
sb.Append(ucdb.DatabaseId.ToString());
sb.Append("\n");
return(sb.ToString());
}
/// <summary>
/// Scale and translate structure and format into buffer
/// </summary>
/// <param name="mol">The structure</param>
/// <param name="cellStyle">Style/conditional formatting to apply to cell</param>
/// <param name="commandChar">Command character to use in buffer</param>
/// <param name="x">Coordinate of left side of structure</param>
/// <param name="width">Width of molecule box in milliinches</param>
/// <param name="r">Row in buffer to put on. If less than 0 then return formatted data</param>
/// <param name="heightInLines">number of lines used</param>
public FormattedFieldInfo FormatStructure(
MoleculeMx mol,
CellStyleMx cellStyle,
char commandChar,
int x,
int width,
int r,
ResultsField rfld = null,
DataRowMx dataRow = null)
{
Rectangle destRect, boundingRect;
int height; // formatted height in milliinches
bool markBoundaries;
int fixedHeight;
Bitmap bm;
Font font;
string txt, molfile, molString = "", svg, cid = null;
int translateType, desiredBondLength = 100;
int pixWidth = 0, pixHeight = 0;
bool debug = DataTableManager.DebugDetails;
if (debug)
{
DebugLog.Message("=============================== FormattingStructure ===============================");
}
PerformanceTimer pt = PT.Start("FormatStructure");
Stopwatch swTotal = Stopwatch.StartNew();
Stopwatch sw = Stopwatch.StartNew();
try
{
MoleculeFormat initialCsType = mol.PrimaryFormat;
string initialCsValue = mol.PrimaryValue;
QueryColumn qc = (rfld != null) ? rfld.QueryColumn : null;
FormattedFieldInfo ffi = new FormattedFieldInfo();
if (dataRow != null) // get any cid in row
{
int ki = DataTableManager.DefaultKeyValueVoPos;
if (ki < dataRow.Length)
{
cid = dataRow[ki] as string;
}
}
//DebugLog.Message("FormatStructure " + cid);
//if (!Rf.Grid) x = x; // debug
///////////////////////////////////
// Highlight structure
///////////////////////////////////
if (StructureHighlightPssc != null)
{
ParsedStructureCriteria pssc = StructureHighlightPssc;
// Hilight substructure search match
if (pssc.SearchType == StructureSearchType.Substructure || // regular SSS
pssc.SearchTypeUnion == StructureSearchType.Substructure) // handles related search for just SSS to get hilighting
{
if (HighlightStructureMatches)
{
try
{
mol = StrMatcher.HighlightMatchingSubstructure(mol);
if (DebugMx.False) // debug
{
//string highlightChildren = mol.MolLib.HighlightChildren;
//Color highlightColor = mol.MolLib.HighlightColor;
if (debug)
{
DebugLog.StopwatchMessage("tHilight", sw);
}
}
}
catch (Exception ex) { ex = ex; }
}
if (AlignStructureToQuery)
{
try
{
mol = StrMatcher.AlignToMatchingSubstructure(mol);
if (debug)
{
DebugLog.StopwatchMessage("tOrient", sw);
}
}
catch (Exception ex) { ex = ex; }
}
}
// Hilight SmallWorld structure match
else if (pssc.SearchType == StructureSearchType.SmallWorld) // Hilight SmallWorld structure search results
{
if (SmallWorldDepictions == null)
{
SmallWorldDepictions = new SmallWorldDepictions();
}
SmallWorldPredefinedParameters swp = pssc.SmallWorldParameters;
//DebugLog.Message("Depict " + cid + ", Hilight " + swp.Highlight + ", Align " + swp.Align); // + "\r\n" + new StackTrace(true));
if ((swp.Highlight || swp.Align) & Lex.IsDefined(cid)) // call depiction for these
{
svg = SmallWorldDepictions.GetDepiction(cid, swp.Highlight, swp.Align);
if (Lex.IsDefined(svg)) // have depiction?
{
{
pixWidth = MoleculeMx.MilliinchesToPixels(width);
bm = SvgUtil.GetBitmapFromSvgXml(svg, pixWidth);
ffi.FormattedBitmap = mol.FormattedBitmap = bm; // store in formatting info and chem structure
return(ffi);
}
}
else if (svg == null) // start retrieval of this decpiction type & fall through to get default structure initially
{
SmallWorldDepictions.StartDepictionRetrieval(Qm, StructureHighlightQc, swp.Highlight, swp.Align);
}
else
{
} // tried to get it but failed, fall through to get basic structure
}
}
else if (mol.AltFormDefined("Svg")) // svg form exist (e.g. SmallWorld or "related" structure search)?
{
svg = mol.SvgString;
if (Lex.IsDefined(svg))
{
pixWidth = MoleculeMx.MilliinchesToPixels(width);
bm = SvgUtil.GetBitmapFromSvgXml(svg, pixWidth);
ffi.FormattedBitmap = mol.FormattedBitmap = bm; // store in formatting info and chem structure
return(ffi);
}
}
}
///////////////////////////////////
// Handle each output device
///////////////////////////////////
ffi.HeightInLines = 1; // min of 1 line
if (Rf.SdFile)
{
FormatSdfileStructure(mol);
return(null);
}
int pageHeight = 11000;
if (Rf.PageMargins != null)
{
pageHeight = Rf.PageMargins.Top + Rf.PageHeight + Rf.PageMargins.Bottom;
}
if (Rf.Excel || Rf.Word)
{
translateType = 2;
}
else
{
translateType = 0;
}
if (!Rf.FixedHeightStructures)
{
fixedHeight = 0; // not fixed height
}
else if (Rf.Excel || Rf.Word)
{
fixedHeight = 1; // always fixed height
}
else
{
fixedHeight = 2; // fixed height unless need to expand
}
if (Rf.Word && Rf.FixedHeightStructures)
{
markBoundaries = true;
}
else
{
markBoundaries = false;
}
destRect = new Rectangle(0, 0, width, width * 4 / 5); // default dest rect
///////////////////////////////////////////////////////////////////////////
// Tempory fake generation of HELM & associatedimage for biopolymer testing
///////////////////////////////////////////////////////////////////////////
//if (MoleculeMx.HelmEnabled == DebugMx.False) // artificially generate helm molecules
// MoleculeMx.SetMoleculeToTestHelmString(mol.GetCorpId().ToString(), mol);
///////////////////////////////////////////////////////////////////////////
// End of tempory fake generation of HELM & associatedimage for biopolymer testing
///////////////////////////////////////////////////////////////////////////
bool fitStructure = true;
if (mol.IsChemStructureFormat)
{
if (Rf.Grid) // special scale for grid
{
double scale = (float)width / MoleculeMx.StandardBoxWidth;
desiredBondLength = mol.CdkMol.AdjustBondLengthToValidRange((int)(MoleculeMx.StandardBondLength * scale));
//desiredBondLength = (int)(ChemicalStructure.StandardBondLength * (Rf.PageScale / 100.0));
desiredBondLength = (int)(desiredBondLength * 90.0 / 100.0); // scale down a bit for grid
if (debug)
{
DebugLog.StopwatchMessage("tAdjustBondLength1", sw);
}
}
else // set desired bond length based on page scaling
{
float scale = (float)width / MoleculeMx.StandardBoxWidth;
desiredBondLength = mol.CdkMol.AdjustBondLengthToValidRange((int)(MoleculeMx.StandardBondLength * scale));
//desiredBondLength = (int)(ChemicalStructure.StandardBondLength * (Rf.PageScale / 100.0));
if (debug)
{
DebugLog.StopwatchMessage("tAdjustBondLength2", sw);
}
}
if (desiredBondLength < 1)
{
desiredBondLength = 1;
}
if (debug)
{
DebugLog.StopwatchMessage("tBeforeFit", sw);
}
if (fitStructure)
{
mol.CdkMol.FitStructureIntoRectangle // scale and translate structure into supplied rectangle.
(ref destRect, desiredBondLength, translateType, fixedHeight, markBoundaries, pageHeight, out boundingRect);
}
if (debug)
{
DebugLog.StopwatchMessage("tFitStructure", sw);
}
ffi.HeightInLines = (int)(destRect.Height / Rf.LineHeight + 1); // lines needed
}
else if (mol.IsBiopolymerFormat)
{
if (mol.PrimaryFormat == MoleculeFormat.Helm && Rf.Excel)
{
svg = HelmControl.GetSvg(mol.HelmString);
float inchWidth = width / 1000.0f; // convert width milliinches to inches
Svg.SvgDocument svgDoc = SvgUtil.AdjustSvgDocumentToFitContent(svg, inchWidth, Svg.SvgUnitType.Inch);
RectangleF svgbb = svgDoc.Bounds;
float ar = svgbb.Width / svgbb.Height; // aspect ratio of svg bounding box
height = (int)(width / ar); // height in milliinches
ffi.HeightInLines = (int)(height / Rf.LineHeight) + 1; // lines needed
destRect = new Rectangle(0, 0, width, height);
}
}
//////////////////////////
/// Output to Grid
//////////////////////////
if (Rf.Grid)
{
pixWidth = MoleculeMx.MilliinchesToPixels(destRect.Width);
pixHeight = MoleculeMx.MilliinchesToPixels(destRect.Height);
if (cellStyle == null)
{
if (Qm == null || Qm.MoleculeGrid == null)
{
font = new Font("Tahoma", 8.25f);
}
else
{
font = new Font(Qm.MoleculeGrid.Font, FontStyle.Underline);
}
cellStyle = new CellStyleMx(font, Color.Blue, Color.Empty);
}
if (mol.IsChemStructureFormat) // molfile type molecule
{
if (debug)
{
DebugLog.StopwatchMessage("tBeforeGetDisplayPreferences", sw);
}
DisplayPreferences dp = mol.GetDisplayPreferences();
if (debug)
{
DebugLog.StopwatchMessage("tGetDisplayPreferences", sw);
}
//desiredBondLength = mol.CdkMol.AdjustBondLengthToValidRange(desiredBondLength); // be sure bond len within allowed range
//if (debug) DebugLog.StopwatchMessage("tAdjustBondLengthToValidRange", sw);
//dp.StandardBondLength = MoleculeMx.MilliinchesToDecipoints(desiredBondLength);
bm = mol.CdkMol.GetFixedHeightMoleculeBitmap(pixWidth, pixHeight, dp, cellStyle, mol.Caption);
if (debug)
{
DebugLog.StopwatchMessage("tGetBitmap", sw);
}
}
else if (mol.IsBiopolymerFormat) // Output HELM image for biopolymer
{
pixWidth = MoleculeMx.MilliinchesToPixels(width);
bm = HelmConverter.HelmToBitmap(mol, pixWidth);
}
else
{
bm = new Bitmap(1, 1);
}
ffi.FormattedBitmap = mol.FormattedBitmap = bm; // store in formatting & structure
ffi.FormattedText = "Formatted"; // indicate formatted (could save structure string but not needed and avoids possible conversion overhead)
return(ffi);
}
//////////////////////////
/// Output to Html
//////////////////////////
else if (Rf.Html)
{
if (r >= 0)
{
AssureTbFree(0, r + ffi.HeightInLines - 1);
}
if (mol.IsChemStructureFormat)
{
FormatChemStructureHtml(mol, destRect, width, r);
}
else if (mol.IsBiopolymerFormat)
{
FormatBiopolymerStructureHtml(mol, destRect, width, r);
}
if (debug)
{
DebugLog.StopwatchMessage("tFormatHtmlStructure", sw);
}
ffi.FormattedBitmap = mol.FormattedBitmap;
ffi.FormattedText = mol.FormattedText;
return(ffi);
}
/////////////////////////////////////////////////////////////////
/// Other format, store Smiles or Helm & any cellStyle in buffer
/////////////////////////////////////////////////////////////////
else
{
if (mol.IsChemStructureFormat)
{
if (Rf.ExportStructureFormat == ExportStructureFormat.Smiles)
{
molString = mol.GetSmilesString();
}
else
{
molString = mol.GetChimeString(); // use Chime if not smiles
}
}
else if (mol.IsBiopolymerFormat)
{
molString = mol.PrimaryValue; // usually Helm but could be sequence
}
txt = String.Format("{0} {1} {2} {3} {4} {5} {6}",
x, width, destRect.Left, destRect.Top, destRect.Right, destRect.Bottom, molString);
if (cellStyle != null) // apply style to cell?
{
txt += " <CellStyle " + cellStyle.Serialize() + ">";
}
txt = commandChar + " " + txt + "\t";
if (r >= 0)
{
AssureTbFree(0, r + ffi.HeightInLines - 1);
Tb.Lines[r] += txt; // put in buffer
}
else
{
return(new FormattedFieldInfo(txt)); // just return formatting
}
}
return(null);
}
catch (Exception ex)
{
DebugLog.Message(DebugLog.FormatExceptionMessage(ex));
return(null);
}
finally
{
pt.Update();
int formatCount = pt.Count;
//ClientLog.Message(pt.ToString() + ", " + cs.GetMolHeader()[2]); // + ", " + new StackTrace(true));
if (debug)
{
DebugLog.StopwatchMessage("tTotalTime", swTotal);
}
}
}
