/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IAtomType && second is IAtomType))
{
return(null);
}
var firstElem = (IAtomType)first;
var secondElem = (IAtomType)second;
var totalDiff = new ChemObjectDifference("AtomTypeDiff");
totalDiff.AddChild(StringDifference.Construct("N", firstElem.AtomTypeName, secondElem.AtomTypeName));
totalDiff.AddChild(BondOrderDifference.Construct("MBO", firstElem.MaxBondOrder,
secondElem.MaxBondOrder));
totalDiff
.AddChild(DoubleDifference.Construct("BOS", firstElem.BondOrderSum, secondElem.BondOrderSum));
totalDiff
.AddChild(IntegerDifference.Construct("FC", firstElem.FormalCharge, secondElem.FormalCharge));
totalDiff.AddChild(AtomTypeHybridizationDifference.Construct("H", firstElem.Hybridization,
secondElem.Hybridization));
totalDiff.AddChild(IntegerDifference.Construct("NC", firstElem.FormalNeighbourCount,
secondElem.FormalNeighbourCount));
totalDiff.AddChild(DoubleDifference.Construct("CR", firstElem.CovalentRadius,
secondElem.CovalentRadius));
totalDiff.AddChild(IntegerDifference.Construct("V", firstElem.Valency, secondElem.Valency));
totalDiff.AddChild(IsotopeDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IAtomContainer && second is IAtomContainer))
{
return(null);
}
var firstAC = (IAtomContainer)first;
var secondAC = (IAtomContainer)second;
var totalDiff = new ChemObjectDifference("AtomContainerDiff");
totalDiff.AddChild(IntegerDifference.Construct("atomCount", firstAC.Atoms.Count, secondAC.Atoms.Count));
if (firstAC.Atoms.Count == secondAC.Atoms.Count)
{
for (int i = 0; i < firstAC.Atoms.Count; i++)
{
totalDiff.AddChild(AtomDiff.Difference(firstAC.Atoms[i], secondAC.Atoms[i]));
}
}
totalDiff.AddChild(IntegerDifference.Construct("electronContainerCount", firstAC.GetElectronContainers().Count(),
secondAC.GetElectronContainers().Count()));
if (firstAC.GetElectronContainers().Count() == secondAC.GetElectronContainers().Count())
{
for (int i = 0; i < firstAC.GetElectronContainers().Count(); i++)
{
if (firstAC.GetElectronContainers().ElementAt(i) is IBond &&
secondAC.GetElectronContainers().ElementAt(i) is IBond)
{
totalDiff.AddChild(BondDiff.Difference(firstAC.GetElectronContainers().ElementAt(i),
secondAC.GetElectronContainers().ElementAt(i)));
}
else if (firstAC.GetElectronContainers().ElementAt(i) is ILonePair &&
secondAC.GetElectronContainers().ElementAt(i) is ILonePair)
{
totalDiff.AddChild(LonePairDiff.Difference(firstAC.GetElectronContainers().ElementAt(i),
secondAC.GetElectronContainers().ElementAt(i)));
}
else if (firstAC.GetElectronContainers().ElementAt(i) is ISingleElectron &&
secondAC.GetElectronContainers().ElementAt(i) is ISingleElectron)
{
totalDiff.AddChild(SingleElectronDiff.Difference(firstAC.GetElectronContainers().ElementAt(i),
secondAC.GetElectronContainers().ElementAt(i)));
}
else
{
totalDiff.AddChild(ElectronContainerDiff.Difference(firstAC.GetElectronContainers().ElementAt(i),
secondAC.GetElectronContainers().ElementAt(i)));
}
}
}
totalDiff.AddChild(ChemObjectDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IAtom && second is IAtom))
{
return(null);
}
IAtom firstElem = (IAtom)first;
IAtom secondElem = (IAtom)second;
ChemObjectDifference totalDiff = new ChemObjectDifference("AtomDiff");
totalDiff.AddChild(IntegerDifference.Construct("H", firstElem.ImplicitHydrogenCount,
secondElem.ImplicitHydrogenCount));
totalDiff
.AddChild(IntegerDifference.Construct("SP", (int)firstElem.StereoParity, (int)secondElem.StereoParity));
totalDiff.AddChild(Point2DDifference.Construct("2D", firstElem.Point2D, secondElem.Point2D));
totalDiff.AddChild(Point3DDifference.Construct("3D", firstElem.Point3D, secondElem.Point3D));
totalDiff.AddChild(Point3DDifference.Construct("F3D", firstElem.FractionalPoint3D,
secondElem.FractionalPoint3D));
totalDiff.AddChild(DoubleDifference.Construct("C", firstElem.Charge, secondElem.Charge));
totalDiff.AddChild(AtomTypeDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is ILonePair && second is ILonePair))
{
return(null);
}
var firstB = (ILonePair)first;
var secondB = (ILonePair)second;
var totalDiff = new ChemObjectDifference("LonePairDiff");
totalDiff.AddChild(AtomDiff.Difference(firstB.Atom, secondB.Atom));
totalDiff.AddChild(ElectronContainerDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is ISingleElectron && second is ISingleElectron))
{
return(null);
}
ISingleElectron firstB = (ISingleElectron)first;
ISingleElectron secondB = (ISingleElectron)second;
IDifferenceList totalDiff = new ChemObjectDifference("SingleElectronDiff");
totalDiff.AddChild(AtomDiff.Difference(firstB.Atom, secondB.Atom));
totalDiff.AddChild(ElectronContainerDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IBond && second is IBond))
{
return(null);
}
IBond firstB = (IBond)first;
IBond secondB = (IBond)second;
IDifferenceList totalDiff = new ChemObjectDifference("BondDiff");
totalDiff.AddChild(BondOrderDifference.Construct("order", firstB.Order, secondB.Order));
totalDiff.AddChild(IntegerDifference.Construct("atomCount", firstB.Atoms.Count, secondB.Atoms.Count));
if (firstB.Atoms.Count == secondB.Atoms.Count)
{
totalDiff.AddChild(AtomDiff.Difference(firstB.Begin, secondB.Begin));
totalDiff.AddChild(AtomDiff.Difference(firstB.End, secondB.End));
for (int i = 2; i < firstB.Atoms.Count; i++)
{
totalDiff.AddChild(AtomDiff.Difference(firstB.Atoms[i], secondB.Atoms[i]));
}
}
totalDiff.AddChild(ElectronContainerDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IElectronContainer && second is IElectronContainer))
{
return(null);
}
var firstEC = (IElectronContainer)first;
var secondEC = (IElectronContainer)second;
var totalDiff = new ChemObjectDifference("ElectronContainerDiff");
totalDiff.AddChild(IntegerDifference.Construct("eCount", firstEC.ElectronCount,
secondEC.ElectronCount));
totalDiff.AddChild(ChemObjectDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IIsotope && second is IIsotope))
{
return(null);
}
var firstElem = (IIsotope)first;
var secondElem = (IIsotope)second;
var totalDiff = new ChemObjectDifference("IsotopeDiff");
totalDiff.AddChild(IntegerDifference.Construct("MN", firstElem.MassNumber, secondElem.MassNumber));
totalDiff.AddChild(DoubleDifference.Construct("EM", firstElem.ExactMass, secondElem.ExactMass));
totalDiff.AddChild(DoubleDifference.Construct("AB", firstElem.Abundance, secondElem.Abundance));
totalDiff.AddChild(ElementDiff.Difference(first, second));
if (totalDiff.ChildCount() > 0)
{
return(totalDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
///
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
/// </summary>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IElement && second is IElement))
{
return(null);
}
var firstElem = (IElement)first;
var secondElem = (IElement)second;
var coDiff = new ChemObjectDifference("ElementDiff");
coDiff.AddChild(StringDifference.Construct("S", firstElem.Symbol, secondElem.Symbol));
coDiff.AddChild(StringDifference.Construct("ID", firstElem.Id, secondElem.Id));
coDiff.AddChild(IntegerDifference.Construct("AN", firstElem.AtomicNumber, secondElem.AtomicNumber));
coDiff.AddChild(ChemObjectDiff.Difference(first, second));
if (coDiff.ChildCount() > 0)
{
return(coDiff);
}
else
{
return(null);
}
}
/// <summary>
/// Compare two <see cref="IChemObject"/> classes and return the difference as an <see cref="IDifference"/>.
/// </summary>
/// <param name="first">the first of the two classes to compare</param>
/// <param name="second">the second of the two classes to compare</param>
/// <returns>an <see cref="IDifference"/> representation of the difference between the first and second <see cref="IChemObject"/>.</returns>
public static IDifference Difference(IChemObject first, IChemObject second)
{
if (!(first is IChemObject && second is IChemObject))
{
return(null);
}
var firstElem = (IChemObject)first;
var secondElem = (IChemObject)second;
var coDiff = new ChemObjectDifference("ChemObjectDiff");
// Compare flags
bool[] firstFlags = new[] { firstElem.IsVisited };
bool[] secondFlags = new[] { secondElem.IsVisited };
coDiff.AddChild(BooleanArrayDifference.Construct("flag", firstFlags, secondFlags));
if (coDiff.ChildCount() > 0)
{
return(coDiff);
}
else
{
return(null);
}
}