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.pme; 39 40 import edu.rit.pj.IntegerSchedule; 41 import edu.rit.util.Range; 42 import ffx.potential.nonbonded.PairwiseSchedule; 43 44 public class RealSpaceNeighborParameters { 45 46 public final int numThreads; 47 /** 48 * Neighbor lists, without atoms beyond the real space cutoff. [nSymm][nAtoms][nIncludedNeighbors] 49 */ 50 public int[][][] realSpaceLists; 51 /** Number of neighboring atoms within the real space cutoff. [nSymm][nAtoms] */ 52 public int[][] realSpaceCounts; 53 /** Optimal pairwise ranges. */ 54 public Range[] realSpaceRanges; 55 /** Pairwise schedule for load balancing. */ 56 public IntegerSchedule realSpaceSchedule; 57 58 public RealSpaceNeighborParameters(int maxThreads) { 59 numThreads = maxThreads; 60 realSpaceRanges = new Range[maxThreads]; 61 } 62 63 public void allocate(int nAtoms, int nSymm) { 64 realSpaceSchedule = new PairwiseSchedule(numThreads, nAtoms, realSpaceRanges); 65 realSpaceLists = new int[nSymm][nAtoms][]; 66 realSpaceCounts = new int[nSymm][nAtoms]; 67 } 68 }