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.numerics.atomic;
39
40 import edu.rit.pj.IntegerForLoop;
41 import edu.rit.pj.ParallelRegion;
42 import edu.rit.pj.ParallelTeam;
43 import java.util.Arrays;
44 import java.util.logging.Level;
45 import java.util.logging.Logger;
46
47 /**
48 * The MultiDoubleArray avoids the need for Atomic variables, but at the cost of storing a full size
49 * double array for each thread.
50 *
51 * @author Michael J. Schnieders
52 * @since 1.0
53 */
54 public class MultiDoubleArray implements AtomicDoubleArray {
55
56 private static final Logger logger = Logger.getLogger(MultiDoubleArray.class.getName());
57
58 private final int threadCount;
59
60 /**
61 * Storage of the array.
62 * <p>
63 * First dimension is the thread. Second dimension is the value.
64 */
65 private final double[][] array;
66
67 private int size;
68
69 /**
70 * Constructor for MultiDoubleArray.
71 *
72 * @param threadCount the number of threads.
73 * @param arraySize the size of the array.
74 */
75 public MultiDoubleArray(int threadCount, int arraySize) {
76 this.size = arraySize;
77 array = new double[threadCount][arraySize];
78 this.threadCount = threadCount;
79 }
80
81 /**
82 * {@inheritDoc}
83 */
84 @Override
85 public void add(int threadID, int index, double value) {
86 array[threadID][index] += value;
87 }
88
89 /**
90 * {@inheritDoc}
91 */
92 @Override
93 public void alloc(int arraySize) {
94 this.size = arraySize;
95 for (int i = 0; i < threadCount; i++) {
96 if (array[i].length < arraySize) {
97 array[i] = new double[arraySize];
98 }
99 }
100 }
101
102 /**
103 * {@inheritDoc}
104 */
105 @Override
106 public double get(int index) {
107 return array[0][index];
108 }
109
110 /**
111 * Reduce contributions from each thread into the main thread's array.
112 *
113 * @param lb lower bound index.
114 * @param ub upper bound index.
115 */
116 @Override
117 public void reduce(int lb, int ub) {
118 double[] mainArray = array[0];
119 for (int t = 1; t < threadCount; t++) {
120 double[] threadArray = array[t];
121 reduceFromThreads(mainArray, threadArray, lb, ub);
122 }
123 }
124
125 /**
126 * Perform reductions from one thread's array to the main array.
127 *
128 * @param mainArray the main array where reductions are stored.
129 * @param threadArray the thread-specific array contributing to the reduction.
130 * @param lb the lower bound for the range to reduce.
131 * @param ub the upper bound for the range to reduce.
132 */
133 private void reduceFromThreads(double[] mainArray, double[] threadArray, int lb, int ub) {
134 for (int i = lb; i <= ub; i++) {
135 mainArray[i] += threadArray[i];
136 }
137 }
138
139 /**
140 * {@inheritDoc}
141 */
142 @Override
143 public void reduce(ParallelTeam parallelTeam, int lb, int ub) {
144 try {
145 parallelTeam.execute(new ParallelRegion() {
146 @Override
147 public void run() throws Exception {
148 execute(lb, ub, new IntegerForLoop() {
149 @Override
150 public void run(int first, int last) {
151 reduce(first, last);
152 }
153 });
154 }
155 });
156 } catch (Exception e) {
157 logger.log(Level.WARNING, "Exception reducing a MultiDoubleArray", e);
158 }
159 }
160
161 /**
162 * {@inheritDoc}
163 */
164 @Override
165 public void reset(int threadID, int lb, int ub) {
166 Arrays.fill(array[threadID], 0.0);
167 }
168
169 /**
170 * {@inheritDoc}
171 */
172 @Override
173 public void reset(ParallelTeam parallelTeam, int lb, int ub) {
174 try {
175 parallelTeam.execute(new ParallelRegion() {
176 @Override
177 public void run() throws Exception {
178 execute(0, threadCount - 1, new IntegerForLoop() {
179 @Override
180 public void run(int first, int last) {
181 for (int i = first; i <= last; i++) {
182 reset(i, lb, ub);
183 }
184 }
185 });
186 }
187 });
188 } catch (Exception e) {
189 logger.log(Level.WARNING, "Exception resetting a MultiDoubleArray", e);
190 }
191 }
192
193 /**
194 * {@inheritDoc}
195 */
196 @Override
197 public void scale(int threadID, int index, double value) {
198 array[threadID][index] *= value;
199 }
200
201 /**
202 * {@inheritDoc}
203 */
204 @Override
205 public void set(int threadID, int index, double value) {
206 array[threadID][index] = value;
207 }
208
209 /**
210 * {@inheritDoc}
211 */
212 @Override
213 public int size() {
214 return size;
215 }
216
217 /**
218 * {@inheritDoc}
219 */
220 @Override
221 public void sub(int threadID, int index, double value) {
222 array[threadID][index] -= value;
223 }
224 }