public void UpdateRing()
{
if (!double.IsNaN(Radius) && Radius > 0 && Center != null && PointCount > 2)
{
PointCollection pnts = new PointCollection();
for (int i = PointCount; i >= 0; i--)
{
double rad = 2 * Math.PI / PointCount * i;
double x = Math.Cos(rad) * Radius + Center.X;
double y = Math.Sin(rad) * Radius + Center.Y;
pnts.Add(new MapPoint(x, y));
}
if (Rings.Count == 0)
{
Rings.Add(pnts);
}
else
{
Rings[0] = pnts;
}
}
else
{
Rings.Clear();
}
}
}//have we calculated the rings yet?
public void RebuildRings()
{
#if DEBUG
Stopwatch sw = new Stopwatch();
sw.Start();
#endif
if (HasRings)
{
WipeMoleculeRings();
//working set of atoms
//it's a dictionary, because we initially store the degree of each atom against it
//this will change as the pruning operation kicks in
Dictionary <Atom, int> workingSet = Projection(a => a.Degree);
//lop off any terminal branches
PruneSideChains(workingSet);
while (workingSet.Any()) //do we have any atoms left in the set
{
var startAtom = workingSet.Keys.OrderByDescending(a => a.Degree).First(); // go for the highest degree atom
Ring nextRing = GetRing(startAtom); //identify a ring
if (nextRing != null) //bingo
{
//and add the ring to the atoms
Rings.Add(nextRing); //add the ring to the set
foreach (Atom a in nextRing.Atoms.ToList())
{
if (!a.Rings.Contains(nextRing))
{
a.Rings.Add(nextRing);
}
if (workingSet.ContainsKey(a))
{
workingSet.Remove(a);
}
//remove the atoms in the ring from the working set BUT NOT the graph!
}
}
else
{
workingSet.Remove(startAtom);
} //the atom doesn't belong in a ring, remove it from the set.
}
}
#if DEBUG
//Debug.WriteLine($"Molecule = {(ChemicalNames.Count > 0 ? this.ChemicalNames?[0].Name : this.ConciseFormula)}, Number of rings = {Rings.Count}");
sw.Stop();
Debug.WriteLine($"Elapsed {sw.ElapsedMilliseconds}");
#endif
}
/// <summary>
/// Modified Figueras top-level algorithm:
/// 1. choose the lowest degree atom
/// 2. Work out which rings it belongs to
/// 3. If it belongs to a ring and that ring hasn't been calculated before, then add it to the set
/// 4. delete the atom from the projection, reduce the degree of neighbouring atoms and prune away the side chains
/// </summary>
public void RebuildRings2()
{
#if DEBUG
Stopwatch sw = new Stopwatch();
sw.Start();
#endif
HashSet <string> RingIDs = new HashSet <string>(); //list of rings processed so far
if (HasRings)
{
WipeMoleculeRings();
//working set of atoms
//it's a dictionary, because we initially store the degree of each atom against it
//this will change as the pruning operation kicks in
Dictionary <Atom, int> workingSet = Projection(a => a.Degree);
//lop off any terminal branches - removes all atoms of degree <=1
PruneSideChains(workingSet);
while (workingSet.Any()) //do we have any atoms left in the set
{
var startAtom = workingSet.OrderBy(kvp => kvp.Value).First().Key; // go for the lowest degree atom (will be of degree >=2)
Ring nextRing = GetRing(startAtom); //identify a ring
if (nextRing != null && !RingIDs.Contains(nextRing.UniqueID)) //bingo
{
//and add the ring to the atoms
Rings.Add(nextRing); //add the ring to the set
RingIDs.Add(nextRing.UniqueID);
foreach (Atom a in nextRing.Atoms.ToList())
{
a.Rings.Add(nextRing);
}
//
if (workingSet.ContainsKey(startAtom))
{
foreach (Atom atom in startAtom.Neighbours.Where(a => workingSet.ContainsKey(a)))
{
//reduce the degree of its neighbours by one
workingSet[atom] -= 1;
}
//break the ring
workingSet.Remove(startAtom);
//and chop down the dangling chains
PruneSideChains(workingSet);
}
//remove the atoms in the ring from the working set BUT NOT the graph!
}
else
{
Debug.Assert(workingSet.ContainsKey(startAtom));
workingSet.Remove(startAtom);
} //the atom doesn't belong in a ring, remove it from the set.
}
}
#if DEBUG
Debug.WriteLine($"Molecule = {(ChemicalNames.Count > 0 ? this.ChemicalNames?[0].Name : this.ConciseFormula)}, Number of rings = {Rings.Count}");
sw.Stop();
Debug.WriteLine($"Elapsed {sw.ElapsedMilliseconds}");
#endif
}
