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1   //******************************************************************************
2   //
3   // Title:       Force Field X.
4   // Description: Force Field X - Software for Molecular Biophysics.
5   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2024.
6   //
7   // This file is part of Force Field X.
8   //
9   // Force Field X is free software; you can redistribute it and/or modify it
10  // under the terms of the GNU General Public License version 3 as published by
11  // the Free Software Foundation.
12  //
13  // Force Field X is distributed in the hope that it will be useful, but WITHOUT
14  // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
15  // FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
16  // details.
17  //
18  // You should have received a copy of the GNU General Public License along with
19  // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
20  // Place, Suite 330, Boston, MA 02111-1307 USA
21  //
22  // Linking this library statically or dynamically with other modules is making a
23  // combined work based on this library. Thus, the terms and conditions of the
24  // GNU General Public License cover the whole combination.
25  //
26  // As a special exception, the copyright holders of this library give you
27  // permission to link this library with independent modules to produce an
28  // executable, regardless of the license terms of these independent modules, and
29  // to copy and distribute the resulting executable under terms of your choice,
30  // provided that you also meet, for each linked independent module, the terms
31  // and conditions of the license of that module. An independent module is a
32  // module which is not derived from or based on this library. If you modify this
33  // library, you may extend this exception to your version of the library, but
34  // you are not obligated to do so. If you do not wish to do so, delete this
35  // exception statement from your version.
36  //
37  //******************************************************************************
38  package ffx.potential.nonbonded.octree;
39  
40  import java.util.ArrayList;
41  
42  /**
43   * OctreeCell: Object class for Octree method presented in the Fast Multipole Method (FMM) tutorial
44   * from the Barba Group: https://github.com/barbagroup/FMM_tutorial
45   */
46  public class OctreeCell {
47  
48    /**
49     * Critical (maximum allowed) number of points allowed in any one cell: If a cell already contains
50     * nCritical points, it needs to be split
51     */
52    private int nCritical;
53    /** Number of leaves in a cell */
54    private int numLeaves = 0;
55    /** Array of leaf indices */
56    private ArrayList<Integer> leaves = new ArrayList<>();
57    /** Integer whose last 8 bits keep track of the empty child cells */
58    private int nChild = 0;
59    /** Array of child indices, length 8 */
60    private int[] children = new int[] {0, 0, 0, 0, 0, 0, 0, 0};
61    /** Parent cell index */
62    private int parentIndex = 0;
63  
64    /** Coordinates for the center of the cell */
65    private double x = 0.0;
66  
67    private double y = 0.0;
68    private double z = 0.0;
69  
70    /** Radius of cell */
71    private double r = 0.0;
72  
73    /** Multipole array, length 10 */
74    private double[] multipole = new double[] {0, 0, 0, 0, 0, 0, 0, 0, 0, 0};
75  
76    public OctreeCell(int nCritical) {
77      setnCritical(nCritical);
78    }
79  
80    public void addToMultipole(double[] calculatedMultipole) {
81      for (int i = 0; i < 10; i++) {
82        this.multipole[i] += calculatedMultipole[i];
83      }
84    }
85  
86    public int getChildAtIndex(int octant) {
87      return children[octant];
88    }
89  
90    public int getLeavesValueAtIndex(int index) {
91      return this.leaves.get(index);
92    }
93  
94    public double[] getMultipole() {
95      return this.multipole;
96    }
97  
98    public int getNumLeaves() {
99      return this.numLeaves;
100   }
101 
102   public void setNumLeaves(int num) {
103     this.numLeaves = num;
104   }
105 
106   public int getParentIndex() {
107     return this.parentIndex;
108   }
109 
110   public void setParentIndex(int p) {
111     this.parentIndex = p;
112   }
113 
114   /**
115    * Returns cell radius
116    *
117    * @return Returns the cell radius.
118    */
119   public double getR() {
120     return this.r;
121   }
122 
123   /**
124    * Sets cell radius
125    *
126    * @param r The radius.
127    */
128   public void setR(double r) {
129     this.r = r;
130   }
131 
132   /**
133    * Gets x coordinate of center of cell
134    *
135    * @return Returns the x coordinate for center of the cell.
136    */
137   public double getX() {
138     return this.x;
139   }
140 
141   /**
142    * Sets x coordinate of center of cell
143    *
144    * @param x Cell x-coordinate.
145    */
146   public void setX(double x) {
147     this.x = x;
148   }
149 
150   /**
151    * Gets y coordinate of center of cell
152    *
153    * @return Returns the y coordinate for center of the cell.
154    */
155   public double getY() {
156     return this.y;
157   }
158 
159   /**
160    * Sets y coordinate of center of cell
161    *
162    * @param y Cell y-coordinate.
163    */
164   public void setY(double y) {
165     this.y = y;
166   }
167 
168   /**
169    * Gets z coordinate of center of cell
170    *
171    * @return Returns the z coordinate for center of the cell.
172    */
173   public double getZ() {
174     return this.z;
175   }
176 
177   /**
178    * Sets z coordinate of center of cell
179    *
180    * @param z Cell z-coordinate.
181    */
182   public void setZ(double z) {
183     this.z = z;
184   }
185 
186   public int getnChild() {
187     return this.nChild;
188   }
189 
190   public void setnChild(int num) {
191     this.nChild = num;
192   }
193 
194   public void setChildren(int octant, int c) {
195     this.children[octant] = c;
196   }
197 
198   public void setLeaf(int index, int leaf) {
199     this.leaves.set(index, leaf);
200   }
201 
202   public void setnCritical(int nCrit) {
203     this.nCritical = nCrit;
204   }
205 }