C# (CSharp) TupleAtom Exemples

Exemple #1

Fichier : RebondTool.cs Projet : ch-hristov/NCDK

 /// <summary>
 /// Rebonding using a Binary Space Partition Tree. Note, that any bonds
 /// defined will be deleted first. It assumes the unit of 3D space to
 /// be 1 Å.
 /// </summary>
 public void Rebond(IAtomContainer container)
 {
     container.Bonds.Clear();
     maxCovalentRadius = 0.0;
     // construct a new binary space partition tree
     bspt = new Bspt <ITupleAtom>(3);
     foreach (var atom in container.Atoms)
     {
         double myCovalentRadius = atom.CovalentRadius.Value;
         if (myCovalentRadius == 0.0)
         {
             throw new CDKException("Atom(s) does not have covalentRadius defined.");
         }
         if (myCovalentRadius > maxCovalentRadius)
         {
             maxCovalentRadius = myCovalentRadius;
         }
         TupleAtom tupleAtom = new TupleAtom(atom);
         bspt.AddTuple(tupleAtom);
     }
     // rebond all atoms
     foreach (var atom in container.Atoms)
     {
         BondAtom(container, atom);
     }
 }

Exemple #2

 /// <summary> Rebonding using a Binary Space Partition Tree. Note, that any bonds
 /// defined will be deleted first. It assumes the unit of 3D space to
 /// be 1 &Acircle;ngstrom.
 /// </summary>
 public virtual void rebond(IAtomContainer container)
 {
     container.removeAllBonds();
     maxCovalentRadius = 0.0;
     // construct a new binary space partition tree
     bspt = new Bspt(3);
     IAtom[] atoms = container.Atoms;
     for (int i = atoms.Length; --i >= 0;)
     {
         IAtom  atom             = atoms[i];
         double myCovalentRadius = atom.CovalentRadius;
         if (myCovalentRadius == 0.0)
         {
             //throw new CDKException("Atom(s) does not have covalentRadius defined.");
         }
         else
         {
             if (myCovalentRadius > maxCovalentRadius)
             {
                 maxCovalentRadius = myCovalentRadius;
             }
             TupleAtom tupleAtom = new TupleAtom(atom);
             bspt.addTuple(tupleAtom);
         }
     }
     // rebond all atoms
     for (int i = atoms.Length; --i >= 0;)
     {
         bondAtom(container, atoms[i]);
     }
 }

Exemple #3

Fichier : RebondTool.cs Projet : xuchuansheng/GenXSource

 /// <summary> Rebonding using a Binary Space Partition Tree. Note, that any bonds
 /// defined will be deleted first. It assumes the unit of 3D space to
 /// be 1 &Acircle;ngstrom.
 /// </summary>
 public virtual void rebond(IAtomContainer container)
 {
     container.removeAllBonds();
     maxCovalentRadius = 0.0;
     // construct a new binary space partition tree
     bspt = new Bspt(3);
     IAtom[] atoms = container.Atoms;
     for (int i = atoms.Length; --i >= 0; )
     {
         IAtom atom = atoms[i];
         double myCovalentRadius = atom.CovalentRadius;
         if (myCovalentRadius == 0.0)
         {
             //throw new CDKException("Atom(s) does not have covalentRadius defined.");
         }
         else
         {
             if (myCovalentRadius > maxCovalentRadius)
                 maxCovalentRadius = myCovalentRadius;
             TupleAtom tupleAtom = new TupleAtom(atom);
             bspt.addTuple(tupleAtom);
         }
     }
     // rebond all atoms
     for (int i = atoms.Length; --i >= 0; )
     {
         bondAtom(container, atoms[i]);
     }
 }