private IList <int> FindMcGregorMapping(List <int> mArcs, McgregorHelper mcGregorHelper)
{
int neighborBondNumA = mcGregorHelper.NeighborBondNumA;
int neighborBondNumB = mcGregorHelper.NeighborBondNumB;
List <int> currentMapping = new List <int>(mcGregorHelper.GetMappedAtomsOrg());
List <int> additionalMapping = new List <int>();
for (int x = 0; x < neighborBondNumA; x++)
{
for (int y = 0; y < neighborBondNumB; y++)
{
if (mArcs[x * neighborBondNumB + y] == 1)
{
ExtendMapping(x, y, mcGregorHelper, additionalMapping, currentMapping);
}
}
}
int additionalMappingSize = additionalMapping.Count;
//add McGregorBondTypeInSensitive mapping to the Clique mapping
for (int a = 0; a < additionalMappingSize; a += 2)
{
currentMapping.Add(additionalMapping[a + 0]);
currentMapping.Add(additionalMapping[a + 1]);
}
// remove recurring mappings from currentMapping
var uniqueMapping = McGregorChecks.RemoveRecurringMappings(currentMapping);
return(uniqueMapping);
}
private int Iterator(McgregorHelper mcGregorHelper)
{
bool mappingCheckFlag = mcGregorHelper.IsMappingCheckFlag;
int mappedAtomCount = mcGregorHelper.MappedAtomCount;
List <int> mappedAtoms = new List <int>(mcGregorHelper.GetMappedAtomsOrg());
int neighborBondNumA = mcGregorHelper.NeighborBondNumA;
int neighborBondNumB = mcGregorHelper.NeighborBondNumB;
// //check possible mappings:
bool furtherMappingFlag = McGregorChecks.IsFurtherMappingPossible(source, target, mcGregorHelper,
IsBondMatch);
if (neighborBondNumA == 0 || neighborBondNumB == 0 || mappingCheckFlag || !furtherMappingFlag)
{
SetFinalMappings(mappedAtoms, mappedAtomCount);
return(0);
}
modifiedARCS.Clear();
int size = neighborBondNumA * neighborBondNumB;
for (int i = 0; i < size; i++)
{
modifiedARCS.Insert(i, 0);
}
SetModifedArcs(mcGregorHelper);
first = new BinaryTree(-1);
last = first;
last.Equal = null;
last.NotEqual = null;
bestarcsleft = 0;
Startsearch(mcGregorHelper);
var bestArcsCopy = new Stack <IReadOnlyList <int> >();
foreach (var bestArc in bestArcs)
{
bestArcsCopy.Push(bestArc);
}
while (bestArcs.Count != 0)
{
bestArcs.Pop();
}
SearchAndExtendMappings(bestArcsCopy, mcGregorHelper);
//Console.Out.WriteLine("In the iterator Termination");
//Console.Out.WriteLine("============+++++++++==============");
//Console.Out.WriteLine("Mapped Atoms before iterator Over: " + mappedAtoms);
return(0);
}