/// <summary>
/// Place ring with user provided angles.
/// </summary>
/// <param name="ring">the ring to place.</param>
/// <param name="ringCenter">center coordinates of the ring.</param>
/// <param name="bondLength">given bond length.</param>
/// <param name="startAngles">a map with start angles when drawing the ring.</param>
public virtual void PlaceRing(IRing ring, Vector2 ringCenter, double bondLength, IReadOnlyDictionary <int, double> startAngles)
{
var radius = GetNativeRingRadius(ring, bondLength);
var addAngle = 2 * Math.PI / ring.RingSize;
var startAtom = ring.Atoms[0];
Vector2 p = new Vector2((ringCenter.X + radius), ringCenter.Y);
startAtom.Point2D = p;
var startAngle = Math.PI * 0.5;
// Different ring sizes get different start angles to have visually
// correct placement
int ringSize = ring.RingSize;
startAngle = startAngles[ringSize];
var bonds = ring.GetConnectedBonds(startAtom);
// Store all atoms to draw in consecutive order relative to the chosen bond.
var atomsToDraw = new List <IAtom>();
IAtom currentAtom = startAtom;
IBond currentBond = (IBond)bonds.First();
for (int i = 0; i < ring.Bonds.Count; i++)
{
currentBond = ring.GetNextBond(currentBond, currentAtom);
currentAtom = currentBond.GetOther(currentAtom);
atomsToDraw.Add(currentAtom);
}
AtomPlacer.PopulatePolygonCorners(atomsToDraw, ringCenter, startAngle, addAngle, radius);
}
/// <summary>
/// Layout all rings in the given RingSet that are connected to a given Ring
/// </summary>
/// <param name="rs">The RingSet to be searched for rings connected to Ring</param>
/// <param name="ring">The Ring for which all connected rings in RingSet are to be layed out.</param>
public void PlaceConnectedRings(IRingSet rs, IRing ring, int handleType, double bondLength)
{
var connectedRings = rs.GetConnectedRings(ring);
// Debug.WriteLine(rs.ReportRingList(Molecule));
foreach (var container in connectedRings)
{
IRing connectedRing = (IRing)container;
if (!connectedRing.IsPlaced)
{
// Debug.WriteLine(ring.ToString(Molecule));
// Debug.WriteLine(connectedRing.ToString(Molecule));
IAtomContainer sharedAtoms = AtomContainerManipulator.GetIntersection(ring, connectedRing);
int numSharedAtoms = sharedAtoms.Atoms.Count;
Debug.WriteLine("placeConnectedRings-> connectedRing: " + (ring.ToString()));
if ((numSharedAtoms == 2 && handleType == Fused) ||
(numSharedAtoms == 1 && handleType == Spiro) ||
(numSharedAtoms > 2 && handleType == Bridged))
{
Vector2 sharedAtomsCenter = GeometryUtil.Get2DCenter(sharedAtoms);
Vector2 oldRingCenter = GeometryUtil.Get2DCenter(ring);
Vector2 tempVector = sharedAtomsCenter;
Vector2 newRingCenterVector = tempVector;
newRingCenterVector -= oldRingCenter;
// zero (or v. small ring center)
if (Math.Abs(newRingCenterVector.X) < 0.001 && Math.Abs(newRingCenterVector.Y) < 0.001)
{
// first see if we can use terminal bonds
IAtomContainer terminalOnly = Molecule.Builder.NewAtomContainer();
foreach (IAtom atom in ring.Atoms)
{
if (ring.GetConnectedBonds(atom).Count() == 1)
{
terminalOnly.Atoms.Add(atom);
}
}
if (terminalOnly.Atoms.Count == 2)
{
newRingCenterVector = GeometryUtil.Get2DCenter(terminalOnly);
newRingCenterVector = oldRingCenter;
connectedRing.SetProperty(RingPlacer.SnapHint, true);
}
else
{
// project coordinates on 12 axis (30 degree snaps) and choose one with most spread
Vector2 vec = new Vector2(0, 1);
double bestLen = -double.MaxValue;
for (int i = 0; i < 12; i++)
{
Vector2 orth = new Vector2(-vec.Y, vec.X);
orth = Vector2.Normalize(orth);
double min = double.MaxValue, max = -double.MaxValue;
foreach (IAtom atom in sharedAtoms.Atoms)
{
// s: scalar projection
double s = Vector2.Dot(orth, atom.Point2D.Value);
if (s < min)
{
min = s;
}
if (s > max)
{
max = s;
}
}
double len = max - min;
if (len > bestLen)
{
bestLen = len;
newRingCenterVector = vec;
}
Rotate(vec, RAD_30);
}
}
}
Vector2 oldRingCenterVector = newRingCenterVector;
Debug.WriteLine($"placeConnectedRing -> tempVector: {tempVector}, tempVector.Length: {tempVector.Length()}");
Debug.WriteLine($"placeConnectedRing -> bondCenter: {sharedAtomsCenter}");
Debug.WriteLine($"placeConnectedRing -> oldRingCenterVector.Length: {oldRingCenterVector.Length()}");
Debug.WriteLine($"placeConnectedRing -> newRingCenterVector.Length: {newRingCenterVector.Length()}");
Vector2 tempPoint = sharedAtomsCenter;
tempPoint += newRingCenterVector;
PlaceRing(connectedRing, sharedAtoms, sharedAtomsCenter, newRingCenterVector, bondLength);
connectedRing.IsPlaced = true;
PlaceConnectedRings(rs, connectedRing, handleType, bondLength);
}
}
}
}
/// <summary>
/// Generated coordinates for a given ring, which is connected to a spiro ring.
/// The rings share exactly one atom.
/// </summary>
/// <param name="ring">The ring to be placed</param>
/// <param name="sharedAtoms">The atoms of this ring, also members of another ring, which are already placed</param>
/// <param name="sharedAtomsCenter">The geometric center of these atoms</param>
/// <param name="ringCenterVector">A vector pointing the center of the new ring</param>
/// <param name="bondLength">The standard bond length</param>
public virtual void PlaceSpiroRing(IRing ring, IAtomContainer sharedAtoms, Vector2 sharedAtomsCenter, Vector2 ringCenterVector, double bondLength)
{
var startAtom = sharedAtoms.Atoms[0];
var mBonds = Molecule.GetConnectedBonds(sharedAtoms.Atoms[0]).ToReadOnlyList();
var degree = mBonds.Count;
Debug.WriteLine($"placeSpiroRing: D={degree}");
// recalculate the ringCentreVector
if (degree != 4)
{
int numPlaced = 0;
foreach (var bond in mBonds)
{
var nbr = bond.GetOther(sharedAtoms.Atoms[0]);
if (!nbr.IsPlaced)
{
continue;
}
numPlaced++;
}
if (numPlaced == 2)
{
// nudge the shared atom such that bond lengths will be
// equal
startAtom.Point2D += ringCenterVector;
sharedAtomsCenter += ringCenterVector;
}
var theta = Math.PI - (2 * Math.PI / (degree / 2));
Rotate(ringCenterVector, theta);
}
var radius = GetNativeRingRadius(ring, bondLength);
var ringCenter = sharedAtomsCenter;
if (degree == 4)
{
ringCenterVector = Vector2.Normalize(ringCenterVector);
ringCenterVector *= radius;
}
else
{
// spread things out a little for multiple spiro centres
ringCenterVector = Vector2.Normalize(ringCenterVector);
ringCenterVector *= (2 * radius);
}
ringCenter += ringCenterVector;
var addAngle = 2 * Math.PI / ring.RingSize;
var currentAtom = startAtom;
var startAngle = GeometryUtil.GetAngle(
startAtom.Point2D.Value.X - ringCenter.X,
startAtom.Point2D.Value.Y - ringCenter.Y);
// Get one bond connected to the spiro bridge atom. It doesn't matter in which direction we draw.
var rBonds = ring.GetConnectedBonds(startAtom);
var currentBond = rBonds.First();
var atomsToDraw = new List <IAtom>();
// Store all atoms to draw in consequtive order relative to the chosen bond.
for (int i = 0; i < ring.Bonds.Count; i++)
{
currentBond = ring.GetNextBond(currentBond, currentAtom);
currentAtom = currentBond.GetOther(currentAtom);
if (!currentAtom.Equals(startAtom))
{
atomsToDraw.Add(currentAtom);
}
}
Debug.WriteLine($"currentAtom {currentAtom}");
Debug.WriteLine($"startAtom {startAtom}");
AtomPlacer.PopulatePolygonCorners(atomsToDraw, ringCenter, startAngle, addAngle, radius);
}