public List <ILoopPair> FindMatchedLoops(ILoopsCollection LoopsCollection, ILoopCriteria LoopCriteria)
{
List <ILoopPair> LoopPairs = new List <ILoopPair>();
//Search for pairs if we specify
if (LoopCriteria.SearchForLoopPairs)
{
foreach (ILoop LoopA in LoopsCollection.Loops)
{
foreach (ILoop LoopB in LoopsCollection.Loops)
{
double InterPairDistance = EuclideanDistance(LoopA.ApexAtom, LoopB.ApexAtom);
if (InterPairDistance == 0)
{
//Same loop
continue;
}
double N0Distance = EuclideanDistance(LoopA.NTermAtom, LoopB.NTermAtom);
double N1Distance = EuclideanDistance(LoopA.NTermAtomP1, LoopB.NTermAtomP1);
double N2Distance = EuclideanDistance(LoopA.NTermAtomP2, LoopB.NTermAtomP2);
double C0Distance = EuclideanDistance(LoopA.CTermAtom, LoopB.CTermAtom);
double C1Distance = EuclideanDistance(LoopA.CTermAtomP1, LoopB.CTermAtomP1);
double C2Distance = EuclideanDistance(LoopA.CTermAtomP2, LoopB.CTermAtomP2);
//Old
//if (InterPairDistance > LoopCriteria.LoopPairDistanceLowerLimit &&
// InterPairDistance < LoopCriteria.LoopPairDistanceUpperLimit) {
//New
if (N0Distance < LoopCriteria.NNP0DistanceUpper && N0Distance > LoopCriteria.NNP0DistanceLower &&
N1Distance < LoopCriteria.NNP1DistanceUpper && N1Distance > LoopCriteria.NNP1DistanceLower &&
N2Distance < LoopCriteria.NNP2DistanceUpper && N2Distance > LoopCriteria.NNP2DistanceLower &&
C0Distance < LoopCriteria.CCP0DistanceUpper && C0Distance > LoopCriteria.CCP0DistanceLower &&
C1Distance < LoopCriteria.CCP1DistanceUpper && C1Distance > LoopCriteria.CCP1DistanceLower &&
C2Distance < LoopCriteria.CCP2DistanceUpper && C2Distance > LoopCriteria.CCP2DistanceLower)
{
Vector3D vector1 = new Vector3D(1, 0, 0);
Vector3D vector2 = new Vector3D(0, 0, 1);
double crossProduct3D;
// crossProduct is equal to 50
crossProduct3D = Vector3D.AngleBetween(LoopA.UnitVector, LoopB.UnitVector);
if (LoopCriteria.RequireLoopsOnSameChain)
{
if (crossProduct3D > LoopCriteria.LoopOrientationAngleLower &&
crossProduct3D < LoopCriteria.LoopOrientationAngleUpper)
{
if (LoopA.Chain == LoopB.Chain)
{
ILoopPair LoopPair = new ILoopPair();
LoopPair.LoopA = LoopA;
LoopPair.LoopB = LoopB;
LoopPairs.Add(LoopPair);
}
}
}
}
}
}
}
//return (LoopPairs);
return(CleanupLoopPairs(LoopPairs));
}
public List<ILoopPair> FindMatchedLoops(ILoopsCollection LoopsCollection, ILoopCriteria LoopCriteria)
{
List<ILoopPair> LoopPairs = new List<ILoopPair>();
//Search for pairs if we specify
if (LoopCriteria.SearchForLoopPairs)
{
foreach (ILoop LoopA in LoopsCollection.Loops)
{
foreach (ILoop LoopB in LoopsCollection.Loops)
{
double InterPairDistance = EuclideanDistance(LoopA.ApexAtom, LoopB.ApexAtom);
if(InterPairDistance==0) {
//Same loop
continue;
}
double N0Distance = EuclideanDistance(LoopA.NTermAtom, LoopB.NTermAtom);
double N1Distance = EuclideanDistance(LoopA.NTermAtomP1, LoopB.NTermAtomP1);
double N2Distance = EuclideanDistance(LoopA.NTermAtomP2, LoopB.NTermAtomP2);
double C0Distance = EuclideanDistance(LoopA.CTermAtom, LoopB.CTermAtom);
double C1Distance = EuclideanDistance(LoopA.CTermAtomP1, LoopB.CTermAtomP1);
double C2Distance = EuclideanDistance(LoopA.CTermAtomP2, LoopB.CTermAtomP2);
//Old
//if (InterPairDistance > LoopCriteria.LoopPairDistanceLowerLimit &&
// InterPairDistance < LoopCriteria.LoopPairDistanceUpperLimit) {
//New
if( N0Distance < LoopCriteria.NNP0DistanceUpper && N0Distance > LoopCriteria.NNP0DistanceLower &&
N1Distance < LoopCriteria.NNP1DistanceUpper && N1Distance > LoopCriteria.NNP1DistanceLower &&
N2Distance < LoopCriteria.NNP2DistanceUpper && N2Distance > LoopCriteria.NNP2DistanceLower &&
C0Distance < LoopCriteria.CCP0DistanceUpper && C0Distance > LoopCriteria.CCP0DistanceLower &&
C1Distance < LoopCriteria.CCP1DistanceUpper && C1Distance > LoopCriteria.CCP1DistanceLower &&
C2Distance < LoopCriteria.CCP2DistanceUpper && C2Distance > LoopCriteria.CCP2DistanceLower) {
Vector3D vector1 = new Vector3D(1, 0, 0);
Vector3D vector2 = new Vector3D(0, 0, 1);
double crossProduct3D;
// crossProduct is equal to 50
crossProduct3D = Vector3D.AngleBetween(LoopA.UnitVector, LoopB.UnitVector);
if (LoopCriteria.RequireLoopsOnSameChain)
{
if (crossProduct3D > LoopCriteria.LoopOrientationAngleLower &&
crossProduct3D < LoopCriteria.LoopOrientationAngleUpper)
{
if (LoopA.Chain == LoopB.Chain)
{
ILoopPair LoopPair = new ILoopPair();
LoopPair.LoopA = LoopA;
LoopPair.LoopB = LoopB;
LoopPairs.Add(LoopPair);
}
}
}
}
}
}
}
//return (LoopPairs);
return CleanupLoopPairs(LoopPairs);
}
