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;
39
40 import edu.rit.pj.IntegerForLoop;
41
42 import java.util.ArrayList;
43
44 /**
45 * The RowLoop class is used to parallelize placing onto a 3D grid
46 *
47 * <p>1) Multipoles using B-splines or
48 *
49 * <p>2) Diffraction form factors.
50 *
51 * <p>Each "row" of the grid (i.e. fixed values of the z and y-coordinates) is operated on by only a
52 * single thread to logically enforce atomic updates of grid magnitudes.
53 *
54 * @author Armin Avdic
55 */
56 public abstract class RowLoop extends IntegerForLoop {
57
58 protected ArrayList<Integer> buildListA = new ArrayList<>();
59 protected ArrayList<Integer> buildListS = new ArrayList<>();
60 protected RowRegion rowRegion;
61 protected boolean rebuildList = false;
62 private int nAtoms;
63 private int nSymm;
64
65 /**
66 * Constructor for RowLoop.
67 *
68 * @param nAtoms a int.
69 * @param nSymm a int.
70 * @param rowRegion a {@link ffx.potential.nonbonded.RowRegion} object.
71 */
72 public RowLoop(int nAtoms, int nSymm, RowRegion rowRegion) {
73 this.nAtoms = nAtoms;
74 this.nSymm = nSymm;
75 this.rowRegion = rowRegion;
76 }
77
78 /**
79 * Check if the list is valid for the given zAtListBuild and buff.
80 *
81 * @param zAtListBuild the list of zAtListBuild.
82 * @param buff the buffer size.
83 * @return true if the list is valid, false otherwise.
84 */
85 public boolean checkList(int[][][] zAtListBuild, int buff) {
86 return false;
87 }
88
89 /**
90 * Apply electron density "as normal" for an atom, but check that the y and z indeces are within
91 * the supplied bounds (inclusive).
92 *
93 * @param iSymm the SymOp to apply.
94 * @param iAtom the index of the Atom to put onto the grid.
95 * @param lb the lower bound for the y and z-axes.
96 * @param ub the upper bound for the y and z-axes.
97 */
98 public abstract void gridDensity(int iSymm, int iAtom, int lb, int ub);
99
100 /** {@inheritDoc} */
101 @Override
102 public void run(int lb, int ub) throws Exception {
103 for (int iSymm = 0; iSymm < nSymm; iSymm++) {
104 for (int iAtom = 0; iAtom < nAtoms; iAtom++) {
105 if (rowRegion.select[iSymm][iAtom]) {
106 gridDensity(iSymm, iAtom, lb, ub);
107 }
108 }
109 }
110 }
111
112 /**
113 * saveZYValues.
114 *
115 * @param zAtListBuild the list of zAtListBuild.
116 */
117 public void saveZYValues(int[][][] zAtListBuild) {}
118
119 /**
120 * setNsymm
121 *
122 * @param nSymm a int.
123 */
124 public void setNsymm(int nSymm) {
125 this.nSymm = nSymm;
126 assert (nSymm <= rowRegion.nSymm);
127 }
128 }