private IEnumerable <int> RecursiveDFT(int atom)
{
if ((travIndex < NumAtoms) && (!visited[atom]))
{
travIndex++;
visited[atom] = true;
List <int> adjSet = new List <int>();
for (int nextAtom = 0; nextAtom < dim; nextAtom++)
{
if ((int)contab[atom][nextAtom] != 0)
{
adjSet.Add(nextAtom);
}
}
while (adjSet.Count > 0)
{
int adjIndex = RandomNumbersTool.RandomInt(0, adjSet.Count - 1);
foreach (int i in RecursiveDFT(adjSet[adjIndex]))
{
yield return(i);
}
adjSet.RemoveAt(adjIndex);
}
}
yield break;
}
public IEnumerable <int> PickBFGraph()
{
//breadth first search from a randomly selected atom
travIndex = 0;
visited = new bool[dim];
for (int atom = 0; atom < dim; atom++)
{
visited[atom] = false;
}
int seedAtom = RandomNumbersTool.RandomInt(0, dim - 1);
var atomQueue = new List <int> {
seedAtom
};
visited[seedAtom] = true;
int count = 0;
while (atomQueue.Count != 0 && count < NumAtoms)
{
int foreAtom = atomQueue[0];
yield return(foreAtom);
count++;
atomQueue.RemoveAt(0);
travIndex++;
var adjSet = new List <int>();
for (int nextAtom = 0; nextAtom < dim; nextAtom++)
{
if (((int)contab[foreAtom][nextAtom] != 0) && (!visited[nextAtom]))
{
adjSet.Add(nextAtom);
}
}
while (adjSet.Count > 0)
{
int adjIndex = RandomNumbersTool.RandomInt(0, adjSet.Count - 1);
atomQueue.Add((int)adjSet[adjIndex]);
visited[adjSet[adjIndex]] = true;
adjSet.RemoveAt(adjIndex);
}
}
yield break;
}
public IEnumerable <int> PickDFGraph()
{
//depth first search from a randomly selected atom
travIndex = 0;
visited = new bool[dim];
for (int atom = 0; atom < dim; atom++)
{
visited[atom] = false;
}
int seedAtom = RandomNumbersTool.RandomInt(0, dim - 1);
foreach (int atom in RecursiveDFT(seedAtom))
{
yield return(atom);
}
yield break;
}
/// <summary>
/// Performs the n point crossover of two <see cref="IAtomContainer"/>.
/// </summary>
/// <remarks>
/// Precondition: The atoms in the molecules are ordered by properties to
/// preserve (e. g. atom symbol). Due to its randomized nature, this method
/// fails in around 3% of all cases. A <see cref="CDKException"/> with message "Could not
/// mate these properly" will then be thrown.
/// </remarks>
/// <returns>The children.</returns>
/// <exception cref="CDKException">if it was not possible to form off springs.</exception>
public IReadOnlyList <IAtomContainer> DoCrossover(IAtomContainer dad, IAtomContainer mom)
{
int tries = 0;
while (true)
{
int dim = dad.Atoms.Count;
var redChild = new IAtomContainer[2];
var blueChild = new IAtomContainer[2];
var redAtoms = new List <int>();
var blueAtoms = new List <int>();
// randomly divide atoms into two parts: redAtoms and blueAtoms.
if (splitMode == SplitMode.Random)
{
// better way to randomly divide atoms into two parts: redAtoms
// and blueAtoms.
for (int i = 0; i < dim; i++)
{
redAtoms.Add(i);
}
for (int i = 0; i < (dim - numatoms); i++)
{
int ranInt = RandomNumbersTool.RandomInt(0, redAtoms.Count - 1);
redAtoms.RemoveAt(ranInt);
blueAtoms.Add(ranInt);
}
}
else
{
// split graph using depth/breadth first traverse
var graph = new ChemGraph(dad)
{
NumAtoms = numatoms
};
if (splitMode == SplitMode.DepthFirst)
{
redAtoms = graph.PickDFGraph().ToList();
}
else
{
//this is SPLIT_MODE_BREADTH_FIRST
redAtoms = graph.PickBFGraph().ToList();
}
for (int i = 0; i < dim; i++)
{
int element = i;
if (!(redAtoms.Contains(element)))
{
blueAtoms.Add(element);
}
}
}
/* * dividing over ** */
redChild[0] = dad.Builder.NewAtomContainer(dad);
blueChild[0] = dad.Builder.NewAtomContainer(dad);
redChild[1] = dad.Builder.NewAtomContainer(mom);
blueChild[1] = dad.Builder.NewAtomContainer(mom);
var blueAtomsInRedChild0 = new List <IAtom>();
for (int j = 0; j < blueAtoms.Count; j++)
{
blueAtomsInRedChild0.Add(redChild[0].Atoms[(int)blueAtoms[j]]);
}
for (int j = 0; j < blueAtomsInRedChild0.Count; j++)
{
redChild[0].RemoveAtom(blueAtomsInRedChild0[j]);
}
var blueAtomsInRedChild1 = new List <IAtom>();
for (int j = 0; j < blueAtoms.Count; j++)
{
blueAtomsInRedChild1.Add(redChild[1].Atoms[(int)blueAtoms[j]]);
}
for (int j = 0; j < blueAtomsInRedChild1.Count; j++)
{
redChild[1].RemoveAtom(blueAtomsInRedChild1[j]);
}
var redAtomsInBlueChild0 = new List <IAtom>();
for (int j = 0; j < redAtoms.Count; j++)
{
redAtomsInBlueChild0.Add(blueChild[0].Atoms[(int)redAtoms[j]]);
}
for (int j = 0; j < redAtomsInBlueChild0.Count; j++)
{
blueChild[0].RemoveAtom(redAtomsInBlueChild0[j]);
}
var redAtomsInBlueChild1 = new List <IAtom>();
for (int j = 0; j < redAtoms.Count; j++)
{
redAtomsInBlueChild1.Add(blueChild[1].Atoms[(int)redAtoms[j]]);
}
for (int j = 0; j < redAtomsInBlueChild1.Count; j++)
{
blueChild[1].RemoveAtom(redAtomsInBlueChild1[j]);
}
//if the two fragments of one and only one parent have an uneven number
//of attachment points, we need to rearrange them
var satCheck = CDK.SaturationChecker;
double red1attachpoints = 0;
for (int i = 0; i < redChild[0].Atoms.Count; i++)
{
red1attachpoints += satCheck.GetCurrentMaxBondOrder(redChild[0].Atoms[i], redChild[0]);
}
double red2attachpoints = 0;
for (int i = 0; i < redChild[1].Atoms.Count; i++)
{
red2attachpoints += satCheck.GetCurrentMaxBondOrder(redChild[1].Atoms[i], redChild[1]);
}
bool isok = true;
if (red1attachpoints % 2 == 1 ^ red2attachpoints % 2 == 1)
{
isok = false;
var firstToBalance = redChild[1];
var secondToBalance = blueChild[0];
if (red1attachpoints % 2 == 1)
{
firstToBalance = redChild[0];
secondToBalance = blueChild[1];
}
//we need an atom which has
//- an uneven number of "attachment points" and
//- an even number of outgoing bonds
foreach (var atom in firstToBalance.Atoms)
{
if (satCheck.GetCurrentMaxBondOrder(atom, firstToBalance) % 2 == 1 &&
firstToBalance.GetBondOrderSum(atom) % 2 == 0)
{
//we remove this from it's current container and add it to the other one
firstToBalance.RemoveAtom(atom);
secondToBalance.Atoms.Add(atom);
isok = true;
break;
}
}
}
//if we have combinable fragments
if (isok)
{
//combine the fragments crosswise
var newstrucs = new IChemObjectSet <IAtomContainer> [2];
newstrucs[0] = dad.Builder.NewAtomContainerSet();
newstrucs[0].AddRange(ConnectivityChecker.PartitionIntoMolecules(redChild[0]));
newstrucs[0].AddRange(ConnectivityChecker.PartitionIntoMolecules(blueChild[1]));
newstrucs[1] = dad.Builder.NewAtomContainerSet();
newstrucs[1].AddRange(ConnectivityChecker.PartitionIntoMolecules(redChild[1]));
newstrucs[1].AddRange(ConnectivityChecker.PartitionIntoMolecules(blueChild[0]));
//and merge
var children = new List <IAtomContainer>(2);
for (int f = 0; f < 2; f++)
{
var structrue = pfsm.Generate2(newstrucs[f]);
if (structrue != null)
{
//if children are not correct, the outer loop will repeat,
//so we ignore this
children.Add(structrue);
}
}
if (children.Count == 2 &&
ConnectivityChecker.IsConnected(children[0]) &&
ConnectivityChecker.IsConnected(children[1]))
{
return(children);
}
}
tries++;
if (tries > 20)
{
throw new CDKException("Could not mate these properly");
}
}
}
