public void DrawBondLine(Wpg.WordprocessingGroup wordprocessingGroup, BondLine bl, string colour = "000000")
{
Point startPoint = new Point(bl.Start.X, bl.Start.Y);
Point endPoint = new Point(bl.End.X, bl.End.Y);
Rect cmlExtents = bl.BoundingBox;
// Move Bond Line Extents and Points to have 0,0 Top Left Reference
startPoint.Offset(-m_canvasExtents.Left, -m_canvasExtents.Top);
endPoint.Offset(-m_canvasExtents.Left, -m_canvasExtents.Top);
cmlExtents.Offset(-m_canvasExtents.Left, -m_canvasExtents.Top);
// Move points into New Bond Line Extents
startPoint.Offset(-cmlExtents.Left, -cmlExtents.Top);
endPoint.Offset(-cmlExtents.Left, -cmlExtents.Top);
switch (bl.Style)
{
case BondLineStyle.Solid:
DrawSolidLine(wordprocessingGroup, cmlExtents, startPoint, endPoint);
break;
case BondLineStyle.Dotted:
DrawDottedLine(wordprocessingGroup, cmlExtents, startPoint, endPoint, colour);
break;
case BondLineStyle.Dashed:
DrawDashedLine(wordprocessingGroup, cmlExtents, startPoint, endPoint, colour);
break;
case BondLineStyle.Wavy:
DrawWavyLine(wordprocessingGroup, cmlExtents, startPoint, endPoint);
break;
default:
DrawSolidLine(wordprocessingGroup, cmlExtents, startPoint, endPoint);
break;
}
}
public void DrawWedgeBond(Wpg.WordprocessingGroup wordprocessingGroup, BondLine bl)
{
BondLine leftBondLine = bl.GetParallel(BondOffset() / 2);
BondLine rightBondLine = bl.GetParallel(-BondOffset() / 2);
List <Point> points = new List <Point>();
points.Add(new Point(bl.Start.X, bl.Start.Y));
points.Add(new Point(leftBondLine.End.X, leftBondLine.End.Y));
points.Add(new Point(bl.End.X, bl.End.Y));
points.Add(new Point(rightBondLine.End.X, rightBondLine.End.Y));
Point wedgeStart = new Point(bl.Start.X, bl.Start.Y);
Point wedgeEndLeft = new Point(leftBondLine.End.X, leftBondLine.End.Y);
Point wedgeEndRight = new Point(rightBondLine.End.X, rightBondLine.End.Y);
Point wedgeEndMiddle = new Point(bl.End.X, bl.End.Y);
Bond thisBond = bl.Bond;
Atom endAtom = thisBond.EndAtom;
//Atom startAtom = thisBond.StartAtom;
// EndAtom == C and Label is ""
if (endAtom.Element as Element == Globals.PeriodicTable.C &&
thisBond.Rings.Count == 0 &&
string.IsNullOrEmpty(endAtom.SymbolText))
{
// Has at least one other bond
if (endAtom.Bonds.Count() > 1)
{
var otherBonds = endAtom.Bonds.Except(new[] { thisBond }).ToList();
bool allSingle = true;
List <Bond> nonHydrogenBonds = new List <Bond>();
foreach (var otherBond in otherBonds)
{
if (!otherBond.Order.Equals(Globals.OrderSingle))
{
allSingle = false;
//break;
}
var otherAtom = otherBond.OtherAtom(endAtom);
if (otherAtom.Element as Element != Globals.PeriodicTable.H)
{
nonHydrogenBonds.Add(otherBond);
}
}
// All other bonds are single
if (allSingle)
{
// Determine chamfer shape
Vector left = (wedgeEndLeft - wedgeStart) * 2;
Point leftEnd = wedgeStart + left;
Vector right = (wedgeEndRight - wedgeStart) * 2;
Point rightEnd = wedgeStart + right;
bool canIntersect;
bool intersect;
Point intersection;
Vector shortestLeft = left;
Vector shortestRight = right;
if (otherBonds.Count - nonHydrogenBonds.Count == 1)
{
otherBonds = nonHydrogenBonds;
}
if (otherBonds.Count == 1)
{
Bond bond = otherBonds[0];
Atom atom = bond.OtherAtom(endAtom);
Vector vv = (endAtom.Position - atom.Position) * 2;
Point otherEnd = atom.Position + vv;
CoordinateTool.FindIntersection(wedgeStart, leftEnd,
atom.Position, otherEnd,
out canIntersect, out intersect, out intersection);
if (intersect)
{
Vector v = intersection - wedgeStart;
if (v.Length < shortestLeft.Length)
{
shortestLeft = v;
}
}
CoordinateTool.FindIntersection(wedgeStart, rightEnd,
atom.Position, otherEnd,
out canIntersect, out intersect, out intersection);
if (intersect)
{
Vector v = intersection - wedgeStart;
if (v.Length < shortestRight.Length)
{
shortestRight = v;
}
}
// Re-write list of points
points = new List <Point>();
points.Add(wedgeStart);
points.Add(wedgeStart + shortestLeft);
points.Add(endAtom.Position);
points.Add(wedgeStart + shortestRight);
//DrawBondLine(wordprocessingGroup, new BondLine(BondLineStyle.Solid, wedgeEndMiddle, wedgeEndLeft, "ff0000"));
//DrawBondLine(wordprocessingGroup, new BondLine(BondLineStyle.Solid, wedgeEndMiddle, wedgeEndRight, "ff0000"));
}
else
{
foreach (var bond in otherBonds)
{
CoordinateTool.FindIntersection(wedgeStart, leftEnd,
bond.StartAtom.Position, bond.EndAtom.Position,
out canIntersect, out intersect, out intersection);
if (intersect)
{
Vector v = intersection - wedgeStart;
if (v.Length < shortestLeft.Length)
{
shortestLeft = v;
}
}
CoordinateTool.FindIntersection(wedgeStart, rightEnd,
bond.StartAtom.Position, bond.EndAtom.Position,
out canIntersect, out intersect, out intersection);
if (intersect)
{
Vector v = intersection - wedgeStart;
if (v.Length < shortestRight.Length)
{
shortestRight = v;
}
}
}
// Re-write list of points
points = new List <Point>();
points.Add(wedgeStart);
points.Add(wedgeStart + shortestLeft);
points.Add(endAtom.Position);
points.Add(wedgeStart + shortestRight);
//DrawBondLine(wordprocessingGroup, new BondLine(BondLineStyle.Solid, wedgeEndMiddle, wedgeEndLeft, "ff0000"));
//DrawBondLine(wordprocessingGroup, new BondLine(BondLineStyle.Solid, wedgeEndMiddle, wedgeEndRight, "ff0000"));
}
}
}
}
switch (bl.Style)
{
case BondLineStyle.Wedge:
DrawWedgeBond(wordprocessingGroup, points);
break;
case BondLineStyle.Hatch:
DrawHatchBond(wordprocessingGroup, points);
break;
default:
DrawBondLine(wordprocessingGroup, bl);
break;
}
}
/// <summary>
/// Creates the lines for a bond
/// </summary>
/// <param name="bond"></param>
public void CreateLines(Bond bond)
{
IEnumerable <Ring> rings = bond.Rings;
int ringCount = 0;
foreach (Ring r in rings)
{
ringCount++;
}
Point bondStart = bond.StartAtom.Position;
Point bondEnd = bond.EndAtom.Position;
#region Create Bond Line objects
switch (bond.Order)
{
case Globals.OrderZero:
case "unknown":
m_BondLines.Add(new BondLine(BondLineStyle.Dotted, bond));
break;
case Globals.OrderPartial01:
m_BondLines.Add(new BondLine(BondLineStyle.Dashed, bond));
break;
case "1":
case Globals.OrderSingle:
switch (bond.Stereo)
{
case Globals.BondStereo.None:
m_BondLines.Add(new BondLine(BondLineStyle.Solid, bond));
break;
case Globals.BondStereo.Hatch:
m_BondLines.Add(new BondLine(BondLineStyle.Hatch, bond));
break;
case Globals.BondStereo.Wedge:
m_BondLines.Add(new BondLine(BondLineStyle.Wedge, bond));
break;
case Globals.BondStereo.Indeterminate:
m_BondLines.Add(new BondLine(BondLineStyle.Wavy, bond));
break;
default:
m_BondLines.Add(new BondLine(BondLineStyle.Solid, bond));
break;
}
break;
case Globals.OrderPartial12:
case Globals.OrderAromatic:
BondLine onePointFive;
BondLine onePointFiveDotted;
Point onePointFiveStart;
Point onePointFiveEnd;
switch (bond.Placement)
{
case Globals.BondDirection.Clockwise:
onePointFive = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(onePointFive);
onePointFiveDotted = onePointFive.GetParallel(BondOffset());
onePointFiveStart = new Point(onePointFiveDotted.Start.X, onePointFiveDotted.Start.Y);
onePointFiveEnd = new Point(onePointFiveDotted.End.X, onePointFiveDotted.End.Y);
CoordinateTool.AdjustLineAboutMidpoint(ref onePointFiveStart, ref onePointFiveEnd, -(BondOffset() / 1.75));
onePointFiveDotted = new BondLine(BondLineStyle.Dotted, onePointFiveStart, onePointFiveEnd, bond);
m_BondLines.Add(onePointFiveDotted);
break;
case Globals.BondDirection.Anticlockwise:
onePointFive = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(onePointFive);
onePointFiveDotted = onePointFive.GetParallel(-BondOffset());
onePointFiveStart = new Point(onePointFiveDotted.Start.X, onePointFiveDotted.Start.Y);
onePointFiveEnd = new Point(onePointFiveDotted.End.X, onePointFiveDotted.End.Y);
CoordinateTool.AdjustLineAboutMidpoint(ref onePointFiveStart, ref onePointFiveEnd, -(BondOffset() / 1.75));
onePointFiveDotted = new BondLine(BondLineStyle.Dotted, onePointFiveStart, onePointFiveEnd, bond);
m_BondLines.Add(onePointFiveDotted);
break;
case Globals.BondDirection.None:
onePointFive = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(onePointFive.GetParallel(-(BondOffset() / 2)));
onePointFiveDotted = onePointFive.GetParallel(BondOffset() / 2);
onePointFiveDotted.SetLineStyle(BondLineStyle.Dotted);
m_BondLines.Add(onePointFiveDotted);
break;
}
break;
case "2":
case Globals.OrderDouble:
if (bond.Stereo == Globals.BondStereo.Indeterminate) //crossing bonds
{
// Crossed lines
BondLine d = new BondLine(BondLineStyle.Solid, bondStart, bondEnd, bond);
BondLine d1 = d.GetParallel(-(BondOffset() / 2));
BondLine d2 = d.GetParallel(BondOffset() / 2);
m_BondLines.Add(new BondLine(BondLineStyle.Solid, new Point(d1.Start.X, d1.Start.Y), new Point(d2.End.X, d2.End.Y), bond));
m_BondLines.Add(new BondLine(BondLineStyle.Solid, new Point(d2.Start.X, d2.Start.Y), new Point(d1.End.X, d1.End.Y), bond));
}
else
{
bool shifted = false;
if (ringCount == 0)
{
if (bond.StartAtom.Element as Element == Globals.PeriodicTable.C && bond.EndAtom.Element as Element == Globals.PeriodicTable.C)
{
shifted = false;
}
else
{
shifted = true;
}
}
if (bond.StartAtom.Degree == 1 | bond.EndAtom.Degree == 1)
{
shifted = true;
}
if (shifted)
{
BondLine d = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(d.GetParallel(-(BondOffset() / 2)));
m_BondLines.Add(d.GetParallel(BondOffset() / 2));
}
else
{
Point outIntersectP1;
Point outIntersectP2;
bool linesIntersect;
bool segmentsIntersect;
Point centre;
switch (bond.Placement)
{
case Globals.BondDirection.Anticlockwise:
BondLine da = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(da);
BondLine bla = da.GetParallel(-BondOffset());
Point startPointa = bla.Start;
Point endPointa = bla.End;
if (bond.PrimaryRing != null)
{
centre = bond.PrimaryRing.Centroid.Value;
// Diagnostics
//m_BondLines.Add(new BondLine(bondStart, centre, BondLineStyle.Dotted, null));
//m_BondLines.Add(new BondLine(bondEnd, centre, BondLineStyle.Dotted, null));
CoordinateTool.FindIntersection(startPointa, endPointa, bondStart, centre,
out linesIntersect, out segmentsIntersect, out outIntersectP1);
CoordinateTool.FindIntersection(startPointa, endPointa, bondEnd, centre,
out linesIntersect, out segmentsIntersect, out outIntersectP2);
m_BondLines.Add(new BondLine(BondLineStyle.Solid, outIntersectP1, outIntersectP2, bond));
}
else
{
CoordinateTool.AdjustLineAboutMidpoint(ref startPointa, ref endPointa, -(BondOffset() / 1.75));
m_BondLines.Add(new BondLine(BondLineStyle.Solid, startPointa, endPointa, bond));
}
break;
case Globals.BondDirection.Clockwise:
BondLine dc = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(dc);
BondLine blc = dc.GetParallel(BondOffset());
Point startPointc = blc.Start;
Point endPointc = blc.End;
if (bond.PrimaryRing != null)
{
centre = bond.PrimaryRing.Centroid.Value;
// Diagnostics
//m_BondLines.Add(new BondLine(bondStart, centre, BondLineStyle.Dotted, null));
//m_BondLines.Add(new BondLine(bondEnd, centre, BondLineStyle.Dotted, null));
CoordinateTool.FindIntersection(startPointc, endPointc, bondStart, centre,
out linesIntersect, out segmentsIntersect, out outIntersectP1);
CoordinateTool.FindIntersection(startPointc, endPointc, bondEnd, centre,
out linesIntersect, out segmentsIntersect, out outIntersectP2);
m_BondLines.Add(new BondLine(BondLineStyle.Solid, outIntersectP1, outIntersectP2, bond));
}
else
{
CoordinateTool.AdjustLineAboutMidpoint(ref startPointc, ref endPointc, -(BondOffset() / 1.75));
m_BondLines.Add(new BondLine(BondLineStyle.Solid, startPointc, endPointc, bond));
}
break;
default:
switch (bond.Stereo)
{
case Globals.BondStereo.Cis:
BondLine dcc = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(dcc);
BondLine blnewc = dcc.GetParallel(BondOffset());
Point startPointn = blnewc.Start;
Point endPointn = blnewc.End;
CoordinateTool.AdjustLineAboutMidpoint(ref startPointn, ref endPointn, -(BondOffset() / 1.75));
m_BondLines.Add(new BondLine(BondLineStyle.Solid, startPointn, endPointn, bond));
break;
case Globals.BondStereo.Trans:
BondLine dtt = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(dtt);
BondLine blnewt = dtt.GetParallel(BondOffset());
Point startPointt = blnewt.Start;
Point endPointt = blnewt.End;
CoordinateTool.AdjustLineAboutMidpoint(ref startPointt, ref endPointt, -(BondOffset() / 1.75));
m_BondLines.Add(new BondLine(BondLineStyle.Solid, startPointt, endPointt, bond));
break;
default:
BondLine dp = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(dp.GetParallel(-(BondOffset() / 2)));
m_BondLines.Add(dp.GetParallel(BondOffset() / 2));
break;
}
break;
}
}
}
break;
case Globals.OrderPartial23:
BondLine twoPointFive;
BondLine twoPointFiveDotted;
BondLine twoPointFiveParallel;
Point twoPointFiveStart;
Point twoPointFiveEnd;
switch (bond.Placement)
{
case Globals.BondDirection.Clockwise:
// Central bond line
twoPointFive = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(twoPointFive);
// Solid bond line
twoPointFiveParallel = twoPointFive.GetParallel(-BondOffset());
twoPointFiveStart = new Point(twoPointFiveParallel.Start.X, twoPointFiveParallel.Start.Y);
twoPointFiveEnd = new Point(twoPointFiveParallel.End.X, twoPointFiveParallel.End.Y);
CoordinateTool.AdjustLineAboutMidpoint(ref twoPointFiveStart, ref twoPointFiveEnd, -(BondOffset() / 1.75));
twoPointFiveParallel = new BondLine(BondLineStyle.Solid, twoPointFiveStart, twoPointFiveEnd, bond);
m_BondLines.Add(twoPointFiveParallel);
// Dotted bond line
twoPointFiveDotted = twoPointFive.GetParallel(BondOffset());
twoPointFiveStart = new Point(twoPointFiveDotted.Start.X, twoPointFiveDotted.Start.Y);
twoPointFiveEnd = new Point(twoPointFiveDotted.End.X, twoPointFiveDotted.End.Y);
CoordinateTool.AdjustLineAboutMidpoint(ref twoPointFiveStart, ref twoPointFiveEnd, -(BondOffset() / 1.75));
twoPointFiveDotted = new BondLine(BondLineStyle.Dotted, twoPointFiveStart, twoPointFiveEnd, bond);
m_BondLines.Add(twoPointFiveDotted);
break;
case Globals.BondDirection.Anticlockwise:
// Central bond line
twoPointFive = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(twoPointFive);
// Dotted bond line
twoPointFiveDotted = twoPointFive.GetParallel(-BondOffset());
twoPointFiveStart = new Point(twoPointFiveDotted.Start.X, twoPointFiveDotted.Start.Y);
twoPointFiveEnd = new Point(twoPointFiveDotted.End.X, twoPointFiveDotted.End.Y);
CoordinateTool.AdjustLineAboutMidpoint(ref twoPointFiveStart, ref twoPointFiveEnd, -(BondOffset() / 1.75));
twoPointFiveDotted = new BondLine(BondLineStyle.Dotted, twoPointFiveStart, twoPointFiveEnd, bond);
m_BondLines.Add(twoPointFiveDotted);
// Solid bond line
twoPointFiveParallel = twoPointFive.GetParallel(BondOffset());
twoPointFiveStart = new Point(twoPointFiveParallel.Start.X, twoPointFiveParallel.Start.Y);
twoPointFiveEnd = new Point(twoPointFiveParallel.End.X, twoPointFiveParallel.End.Y);
CoordinateTool.AdjustLineAboutMidpoint(ref twoPointFiveStart, ref twoPointFiveEnd, -(BondOffset() / 1.75));
twoPointFiveParallel = new BondLine(BondLineStyle.Solid, twoPointFiveStart, twoPointFiveEnd, bond);
m_BondLines.Add(twoPointFiveParallel);
break;
case Globals.BondDirection.None:
twoPointFive = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(twoPointFive);
m_BondLines.Add(twoPointFive.GetParallel(-BondOffset()));
twoPointFiveDotted = twoPointFive.GetParallel(BondOffset());
twoPointFiveDotted.SetLineStyle(BondLineStyle.Dotted);
m_BondLines.Add(twoPointFiveDotted);
break;
}
break;
case "3":
case Globals.OrderTriple:
BondLine tripple = new BondLine(BondLineStyle.Solid, bond);
m_BondLines.Add(tripple);
m_BondLines.Add(tripple.GetParallel(BondOffset()));
m_BondLines.Add(tripple.GetParallel(-BondOffset()));
break;
default:
// Draw a single line, so that there is something to see
m_BondLines.Add(new BondLine(BondLineStyle.Solid, bond));
break;
}
#endregion Create Bond Line objects
}