Exemplo n.º 1
0
 /// <summary>
 /// find bounding box in kdops
 /// </summary>
 /// <param name="atomList"></param>
 /// <param name="kVector"></param>
 private void SetBoundingBox(AtomInfo[] atomList, KVector kVector)
 {
     minMaxList = new MinMaxInfo[kVector.K];
     for (int i = 0; i < kVector.K; i++)
     {
         minMaxList[i].Intialize();
     }
     if (kVector.K == KVector.baseDim)
     {
         SetBoundingBox(atomList);
         return;
     }
     foreach (AtomInfo atom in atomList)
     {
         double [] point3d = new double [3] {
             atom.xyz.X, atom.xyz.Y, atom.xyz.Z
         };
         double [] projectedValues = kVector * point3d;
         for (int i = 0; i < projectedValues.Length; i++)
         {
             if (minMaxList[i].maximum < projectedValues[i])
             {
                 minMaxList[i].maximum = projectedValues[i];
             }
             if (minMaxList[i].minimum > projectedValues[i])
             {
                 minMaxList[i].minimum = projectedValues[i];
             }
         }
     }
 }
Exemplo n.º 2
0
 public Node(AtomInfo[] atoms, KVector kVector)
 {
     atomList = atoms;
     foreach (AtomInfo atom in atomList)
     {
         double[] coord = new double [3] {
             atom.xyz.X, atom.xyz.Y, atom.xyz.Z
         };
         atom.ProjectedCoord = kVector * coord;
     }
     boundBox = new BoundingBox(atoms, kVector);
 }
Exemplo n.º 3
0
        /// <summary>
        /// update the bounding box
        /// due to translation of the chain
        /// </summary>
        /// <param name="transVector">translation vector, the translation in X, Y, and Z</param>
        /// <param name="kVector">kdops vectors</param>
        /// <returns></returns>
        public BoundingBox UpdateBoundingBox(double [] transVector, KVector kVector)
        {
            BoundingBox updatedBoundBox = new BoundingBox();

            if (minMaxList == null)
            {
                return(null);
            }
            double [] transValues = kVector * transVector;
            updatedBoundBox.minMaxList = new MinMaxInfo [minMaxList.Length];
            for (int i = 0; i < kVector.K; i++)
            {
                updatedBoundBox.minMaxList[i].maximum = minMaxList[i].maximum + transValues[i];
                updatedBoundBox.minMaxList[i].minimum = minMaxList[i].minimum + transValues[i];
            }
            return(updatedBoundBox);
        }
Exemplo n.º 4
0
 public BoundingBox(AtomInfo[] atomList, KVector kVector)
 {
     SetBoundingBox(atomList, kVector);
 }