/// <summary>
/// Get the topological weight factor for each atomContainer.
/// </summary>
/// <param name="atomContainer">The IAtomContainer to study.</param>
/// <param name="ac">The IAtomContainer to study.</param>
/// <returns>The value</returns>
private static double GetTopologicalFactors(IAtomContainer atomContainer, IAtomContainer ac)
{
/* factor for separation of charge */
int totalNCharge1 = AtomContainerManipulator.GetTotalNegativeFormalCharge(atomContainer);
int totalPCharge1 = AtomContainerManipulator.GetTotalPositiveFormalCharge(atomContainer);
double fQ = 1.0;
if (totalNCharge1 != 0.0)
{
fQ = 0.5;
for (int i = 0; i < atomContainer.Bonds.Count; i++)
{
IBond bond = atomContainer.Bonds[i];
if (bond.Atoms[0].FormalCharge != 0.0 && bond.Atoms[1].FormalCharge != 0.0)
{
fQ = 0.25;
break;
}
}
}
/* factor, if the number of covalents bonds is decreased */
double fB = 1.0;
int numBond1 = 0;
int numBond2 = 0;
for (int i = 0; i < atomContainer.Bonds.Count; i++)
{
if (atomContainer.Bonds[i].Order == BondOrder.Double)
{
numBond1 += 1;
}
if (ac.Bonds[i].Order == BondOrder.Double)
{
numBond2 += 1;
}
}
if (numBond1 < /* > */ numBond2)
{
fB = 0.8;
}
double fPlus = 1.0;
if (totalNCharge1 == 0.0 && totalPCharge1 == 0.0)
{
fPlus = 0.1;
}
/* aromatic */
double fA = 1.0;
try
{
if (Aromaticity.CDKLegacy.Apply(ac))
{
if (!Aromaticity.CDKLegacy.Apply(atomContainer))
{
fA = 0.3;
}
}
}
catch (CDKException e)
{
Console.Out.WriteLine(e.StackTrace);
}
Debug.WriteLine("return " + fQ * fB * fPlus * fA + "= sp:" + fQ + ", dc:" + fB + ", fPlus:" + fPlus + ", fA:" + fA);
return(fQ * fB * fPlus * fA);
}
