C# IAtomContainer.getConnectedAtomsList方法代码示例

		/**
		 * Post process a fragment. --> find neutral possible neutral losses read in
		 * from the file
		 * 
		 * @param original
		 *            the original
		 * 
		 * @return the i atom container set
		 * 
		 * @throws CDKException
		 *             the CDK exception
		 * @throws CloneNotSupportedException
		 *             the clone not supported exception
		 */

		public List<IAtomContainer> PostProcess(IAtomContainer original, double neutralLossMass)
		{
			// Render.Draw(original, "Original Main");

			var ret = new List<IAtomContainer>();
			allRings = new RingSet();

			if (allRingsOrig.getAtomContainerCount() > 0)
			{
				// get the rings which are not broken up yet
				var bondMap = new Dictionary<IBond, int>();
				var count = 0;

				foreach (var bondOrig in original.bonds().ToWindowsEnumerable<IBond>())
				{
					bondMap[bondOrig] = count;
					count++;
				}

				// check for rings which are not broken up!
				IRingSet validRings = new RingSet();
				for (var i = 0; i < allRingsOrig.getAtomContainerCount(); i++)
				{
					var bondcount = 0;

					foreach (var bondRing in allRingsOrig.getAtomContainer(i).bonds().ToWindowsEnumerable<IBond>())
					{
						if (bondMap.ContainsKey(bondRing))
						{
							bondcount++;
						}
					}
					if (bondcount == allRingsOrig.getAtomContainer(i).getBondCount())
					{
						validRings.addAtomContainer(allRingsOrig.getAtomContainer(i));
					}
				}
				// rings which are not split up
				allRings = validRings;
			}

			IAtomContainer temp = new AtomContainer();
			var doneAtoms = new List<IAtom>();
			var doneBonds = new List<IBond>();

			// now find out the important atoms of the neutral loss
			var atomToStart = neutralLoss[neutralLossMass].AtomToStart;

			foreach (var bond in original.bonds().ToWindowsEnumerable<IBond>())
			{
				if (doneBonds.Contains(bond))
				{
					continue;
				}
				else
				{
					doneBonds.Add(bond);
				}

				// check if this was checked b4
				foreach (var atom in bond.atoms().ToWindowsEnumerable<IAtom>())
				{
					if (doneAtoms.Contains(atom))
					{
						continue;
					}
					else
					{
						doneAtoms.Add(atom);
					}

					// a possible hit
					if (atom.getSymbol().Equals(atomToStart) && !allRings.contains(atom))
					{
						// Render.Draw(original, "BEFORE");
						// check if it is a terminal bond...and not in between!
						var atomList = original.getConnectedAtomsList(atom);
						var atomCount = 0;
						foreach (var iAtom in atomList.ToWindowsEnumerable<IAtom>())
						{
							// dont check
							if (iAtom.getSymbol().Equals("H"))
							{
								continue;
							}
//.........这里部分代码省略.........