private void SearchVFMCSMappings()
{
IQuery query = null;
IMapper mapper = null;
if (queryMol == null)
{
countR = GetReactantMol().Atoms.Count
+ AtomContainerManipulator.GetSingleBondEquivalentSum(GetReactantMol());
countP = GetProductMol().Atoms.Count
+ AtomContainerManipulator.GetSingleBondEquivalentSum(GetProductMol());
}
vfLibSolutions = new List <IReadOnlyDictionary <INode, IAtom> >();
if (queryMol != null)
{
query = new QueryCompiler(queryMol).Compile();
mapper = new VFMCSMapper(query);
var maps = mapper.GetMaps(GetProductMol());
if (maps != null)
{
vfLibSolutions.AddRange(maps);
}
SetVFMappings(true, query);
}
else if (countR <= countP)
{
query = new QueryCompiler(mol1, IsBondMatchFlag).Compile();
mapper = new VFMCSMapper(query);
var maps = mapper.GetMaps(GetProductMol());
if (maps != null)
{
vfLibSolutions.AddRange(maps);
}
SetVFMappings(true, query);
}
else
{
query = new QueryCompiler(GetProductMol(), IsBondMatchFlag).Compile();
mapper = new VFMCSMapper(query);
var maps = mapper.GetMaps(GetReactantMol());
if (maps != null)
{
vfLibSolutions.AddRange(maps);
}
SetVFMappings(false, query);
}
SetVFMappings(false, query);
}
/// <summary>
/// <para>Compares two IAtomContainers for order with the following criteria
/// with decreasing priority:
/// <list type="number">
/// <item>Compare atom count</item>
/// <item>Compare molecular weight (heavy atoms only)</item>
/// <item>Compare bond count</item>
/// <item>Compare sum of bond orders (heavy atoms only)</item>
/// </list>
/// </para>
/// <para>If no difference can be
/// found with the above criteria, the IAtomContainers are considered
/// equal.</para>
/// <para>Returns a negative integer, zero, or a positive integer as
/// the first argument is less than, equal to, or greater than the
/// second.</para>
/// </summary>
/// <para>This method is null safe.</para>
/// <param name="o1">the first IAtomContainer</param>
/// <param name="o2">the second IAtomContainer</param>
/// <returns>a negative integer, zero, or a positive integer as the first
/// argument is less than, equal to, or greater than the second.</returns>
public int Compare(T o1, T o2)
{
// Check for nulls
if (o1 == null && o2 == null)
{
return(0);
}
if (o1 == null)
{
return(1);
}
if (o2 == null)
{
return(-1);
}
T atomContainer1 = o1;
T atomContainer2 = o2;
// 1. Compare atom count
if (atomContainer1.Atoms.Count > atomContainer2.Atoms.Count)
{
return(1);
}
else if (atomContainer1.Atoms.Count < atomContainer2.Atoms.Count)
{
return(-1);
}
else
{
// 2. Atom count equal, compare molecular weight (heavy atoms only)
double mw1 = 0;
double mw2 = 0;
try
{
mw1 = GetMolecularWeight(atomContainer1);
mw2 = GetMolecularWeight(atomContainer2);
}
catch (CDKException)
{
Trace.TraceWarning("Exception in molecular mass calculation.");
return(0);
}
if (mw1 > mw2)
{
return(1);
}
else if (mw1 < mw2)
{
return(-1);
}
else
{
// 3. Molecular weight equal, compare bond count
if (atomContainer1.Bonds.Count > atomContainer2.Bonds.Count)
{
return(1);
}
else if (atomContainer1.Bonds.Count < atomContainer2.Bonds.Count)
{
return(-1);
}
else
{
// 4. Bond count equal, compare sum of bond orders (heavy atoms only)
double bondOrderSum1 = AtomContainerManipulator.GetSingleBondEquivalentSum(atomContainer1);
double bondOrderSum2 = AtomContainerManipulator.GetSingleBondEquivalentSum(atomContainer2);
if (bondOrderSum1 > bondOrderSum2)
{
return(1);
}
else if (bondOrderSum1 < bondOrderSum2)
{
return(-1);
}
}
}
}
// AtomContainers are equal in terms of this comparator
return(0);
}
