public Vector?GetUncrowdedSideVector()
{
var dbv = GetPrettyDoubleBondVector();
if (dbv != null)
{
return(dbv.Value);
}
else
{
if (PseudoCentroid != null)
{
return(PseudoCentroid - MidPoint);
}
else
{
if (StartAtom.Neighbours.Count() == 1 && EndAtom.Neighbours.Count() == 2)
{
var tempvector = EndAtom.NeighboursExcept(StartAtom)[0].Position - StartAtom.Position;
var perp = Vector.Multiply(BondVector.Perpendicular(), tempvector) * BondVector.Perpendicular();
return(perp);
}
else if (StartAtom.Neighbours.Count() == 2 && EndAtom.Neighbours.Count() == 1)
{
var tempvector = StartAtom.NeighboursExcept(EndAtom)[0].Position - EndAtom.Position;
var perp = Vector.Multiply(BondVector.Perpendicular(), tempvector) * BondVector.Perpendicular();
return(perp);
}
else
{
return(BondVector.Perpendicular());
}
}
}
}
private Vector?VectorOnSideOfNonHAtomFromStartLigands(Atom startAtom, Atom endAtom, IEnumerable <Atom> startLigands)
{
Vector posDisplacementVector = BondVector.Perpendicular();
Vector negDisplacementVector = -posDisplacementVector;
posDisplacementVector.Normalize();
negDisplacementVector.Normalize();
posDisplacementVector = posDisplacementVector * 3;
negDisplacementVector = negDisplacementVector * 3;
Point posEndPoint = endAtom.Position + posDisplacementVector;
Point negEndPoint = endAtom.Position + negDisplacementVector;
Atom nonHAtom = startAtom.Neighbours.First(n => n != endAtom && (Element)n.Element != Globals.PeriodicTable.H);
Point nonHAtomLoc = nonHAtom.Position;
double posDist = (nonHAtomLoc - posEndPoint).Length;
double negDist = (nonHAtomLoc - negEndPoint).Length;
bool posDisplacement = posDist < negDist;
Vector displacementVector = posDisplacement ? posDisplacementVector : negDisplacementVector;
return(displacementVector);
}
private Vector?VectorOnSideOfNonHAtomFromStartLigands(Atom startAtom, Atom endAtom)
{
Vector?displacementVector = null;
// GitHub: Issue #15 https://github.com/Chem4Word/Version3/issues/15
try
{
Vector posDisplacementVector = BondVector.Perpendicular();
Vector negDisplacementVector = -posDisplacementVector;
posDisplacementVector.Normalize();
negDisplacementVector.Normalize();
posDisplacementVector = posDisplacementVector * 3;
negDisplacementVector = negDisplacementVector * 3;
Point posEndPoint = endAtom.Position + posDisplacementVector;
Point negEndPoint = endAtom.Position + negDisplacementVector;
Atom nonHAtom = startAtom.Neighbours.FirstOrDefault(n => n != endAtom && n.Element as Element != Globals.PeriodicTable.H);
if (nonHAtom != null)
{
Point nonHAtomLoc = nonHAtom.Position;
double posDist = (nonHAtomLoc - posEndPoint).Length;
double negDist = (nonHAtomLoc - negEndPoint).Length;
bool posDisplacement = posDist < negDist;
displacementVector = posDisplacement ? posDisplacementVector : negDisplacementVector;
}
}
catch
{
// Do Nothing
}
return(displacementVector);
}
