1 //******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2025.
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 }