//drawing related properties
public Vector BalancingVector(bool forLabelPlacement = false)
{
Vector vsumVector = BasicGeometry.ScreenNorth;
if (Bonds.Any())
{
double sumOfLengths = 0;
foreach (var bond in Bonds)
{
Vector v = bond.OtherAtom(this).Position - this.Position;
if (forLabelPlacement)
{
// Multiply by bond order to bias away from double or triple bonds
double order = bond.OrderValue.Value;
if (order > 0.1)
{
v = v * bond.OrderValue.Value;
}
}
sumOfLengths += v.Length;
vsumVector += v;
}
// Set tiny amount as 10% of average bond length
double tinyAmount = sumOfLengths / Bonds.Count() * 0.1;
double xy = vsumVector.Length;
// Is resultant vector is big enough for us to use?
if (xy >= tinyAmount)
{
// Get vector in opposite direction
vsumVector = -vsumVector;
vsumVector.Normalize();
}
else
{
// Get vector of first bond
Vector vector = Bonds.First().OtherAtom(this).Position - Position;
if (Bonds.Count() == 2)
{
// Get vector at right angles
vsumVector = vector.Perpendicular();
vsumVector = -vsumVector;
}
else
{
// Get vector in opposite direction
vsumVector = -vector;
}
vsumVector.Normalize();
}
}
//Debug.WriteLine($"Atom {Id} Resultant Balancing Vector Angle is {Vector.AngleBetween(BasicGeometry.ScreenNorth, vsumVector)}");
return(vsumVector);
}
public CompassPoints GetDefaultHOrientation()
{
var orientation = CompassPoints.East;
if (ImplicitHydrogenCount >= 1 && Bonds.Any())
{
double angleFromNorth = Vector.AngleBetween(BasicGeometry.ScreenNorth, BalancingVector(true));
orientation = Bonds.Count() == 1 ? BasicGeometry.SnapTo2EW(angleFromNorth) : BasicGeometry.SnapTo4NESW(angleFromNorth);
}
return(orientation);
}
public void ScaleToAverageBondLength(double newLength, Model model)
{
if (Bonds.Any())
{
double averageBondLength = MeanBondLength;
if (averageBondLength != 0 && newLength > 0)
{
double scale = newLength / averageBondLength;
foreach (Atom atom in Atoms)
{
atom.Position = new Point(atom.Position.X * scale, atom.Position.Y * scale);
}
}
foreach (Molecule child in Molecules)
{
child.ScaleToAverageBondLength(newLength, model);
}
}
}
public CompassPoints GetDefaultHOrientation()
{
if (ImplicitHydrogenCount >= 1)
{
if (!Bonds.Any())
{
return(CompassPoints.East);
}
else if (Bonds.Count() == 1)
{
var angle = Vector.AngleBetween(BasicGeometry.ScreenNorth,
Bonds.First().OtherAtom(this).Position - Position);
int clockDirection = BasicGeometry.SnapToClock(angle);
if (clockDirection == 0 || clockDirection == 6)
{
return(CompassPoints.East);
}
else if (clockDirection >= 6 && clockDirection <= 11)
{
return(CompassPoints.East);
}
else
{
return(CompassPoints.West);
}
}
else
{
double baFromNorth = Vector.AngleBetween(BasicGeometry.ScreenNorth,
BalancingVector(true));
return(BasicGeometry.SnapTo4NESW(baFromNorth));
}
}
return(CompassPoints.East);
}
