private IEnumerable<IAtomContainer> splitMolecule(IAtomContainer atomContainer, IBond bond, IDictionary<IAtom, IList<IBond>> atomBonds)
{
//if this bond is in a ring we have to split another bond in this ring where at least one
//bond is in between. Otherwise we wont have two fragments. Else normal split.
var ret = new List<IAtomContainer>();
//get bond energy for splitting this bond
var currentBondEnergy = BondEnergies.Lookup(bond);
//bond is in a ring....so we have to split up another bond to break it
var rings = allRings.getRings(bond);
if (rings.getAtomContainerCount() != 0)
{
foreach (var bondInRing in rings.getAtomContainer(0).bonds().ToWindowsEnumerable<IBond>())
{
//if the bonds are the same...this wont split up the ring
if (bondInRing == bond)
{
continue;
}
//check for already tried bonds
var check = new BondPair(bond, bondInRing);
if (knownBonds.Contains(check))
{
continue;
}
knownBonds.Add(new BondPair(bond, bondInRing));
var set = new List<IAtomContainer>();
var bondListList = new List<List<IBond>>();
var fragWeightList = new List<Double>();
foreach (var currentAtom in bond.atoms().ToWindowsEnumerable<IAtom>())
{
//List with bonds in Ring
var partRing = new List<IBond>();
//reset the weight because it is computed inside the traverse
currentFragWeight = 0.0;
//initialize new atom list
atomList = new List<IAtom>();
//clone current atom because a single electron is being added...homolytic cleavage
partRing = traverse(atomBonds, currentAtom, partRing, bond, bondInRing);
bondListList.Add(partRing);
fragWeightList.Add(currentFragWeight);
var temp = makeAtomContainer(currentAtom, partRing);
//set the properties again!
var properties = atomContainer.getProperties();
temp.setProperties(properties);
//*********************************************************
//BOND ENERGY CALCULATION
//calculate bond energy
var currentBondEnergyRing = BondEnergies.Lookup(bondInRing);
//*********************************************************
//now set property
temp = setBondEnergy(temp, (currentBondEnergyRing + currentBondEnergy));
set.Add(temp);
}
//now maybe add the fragments to the list
for (var j = 0; j < set.Count; j++)
{
//Render.Draw(set.getAtomContainer(j), "");
if (set[j].getAtomCount() > 0 && set[j].getBondCount() > 0 && set[j].getAtomCount() != atomContainer.getAtomCount())
{
//now check the current mass
var fragMass = getFragmentMass(set[j], fragWeightList[j]);
//check the weight of the current fragment
if (!isHeavyEnough(fragMass))
{
continue;
}
//returns true if isomorph
//set the current sum formula
var fragmentFormula = MolecularFormulaTools.GetMolecularFormula(set[j]);
var currentSumFormula = MolecularFormulaTools.GetString(fragmentFormula);
if (isIdentical(set[j], currentSumFormula))
{
continue;
}
//add the fragment to the return list
ret.Add(set[j]);
}
}
}
}
else
{
var set = new List<IAtomContainer>();
var bondListList = new List<List<IBond>>();
var fragWeightList = new List<Double>();
//get the atoms from the splitting bond --> create 2 fragments
foreach (var currentAtom in bond.atoms().ToWindowsEnumerable<IAtom>())
{
var part = new List<IBond>();
//reset the weight because it is computed inside the traverse
currentFragWeight = 0.0;
//initialize new atom list
atomList = new List<IAtom>();
part = traverse(atomBonds, currentAtom, part, bond);
bondListList.Add(part);
//create Atomcontainer out of bondList
var temp = makeAtomContainer(currentAtom, part);
//set the properties again!
var properties = atomContainer.getProperties();
temp.setProperties(properties);
//now calculate the correct weight subtrating the possible neutral loss mass
fragWeightList.Add(currentFragWeight);
//now set property: BondEnergy!
temp = setBondEnergy(temp, currentBondEnergy);
set.Add(temp);
}
//at most 2 new molecules
for (var i = 0; i < set.Count; i++)
{
if (set[i].getAtomCount() > 0 && set[i].getBondCount() > 0 && set[i].getAtomCount() != atomContainer.getAtomCount())
{
//now check the current mass
var fragMass = getFragmentMass(set[i], fragWeightList[i]);
//check the weight of the current fragment
if (!isHeavyEnough(fragMass))
{
continue;
}
//set the current sum formula
var fragmentFormula = MolecularFormulaTools.GetMolecularFormula(set[i]);
var currentSumFormula = MolecularFormulaTools.GetString(fragmentFormula);
//returns true if isomorph (fast isomorph check)
if (isIdentical(set[i], currentSumFormula))
{
continue;
}
ret.Add(set[i]);
}
}
}
return ret;
}
public static double Lookup(IBond bond)
{
var atoms = bond.atoms().ToWindowsEnumerable<IAtom>().ToList();
return Lookup(atoms.First().getSymbol(), atoms.Last().getSymbol(), bond.getOrder().toString());
}
