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 /**
41 * OctreeParticle: Object class for Octree method presented in the Fast Multipole Method (FMM)
42 * tutorial from the Barba Group: https://github.com/barbagroup/FMM_tutorial
43 */
44 public class OctreeParticle extends OctreePoint {
45
46 /** Charge of particle */
47 private double q = 1.0;
48 /** Maximum value for random point coordinate Default = 1.0 */
49 private double domain = 1.0;
50 /** Electrostatic potential of particle */
51 private double phi = 0.0;
52
53 public OctreeParticle(double[] coords, double domain, double q) {
54 super(coords, domain);
55
56 setCharge(q);
57 addToPhi(phi);
58 }
59
60 public void addToPhi(double phi) {
61 this.phi += phi;
62 }
63
64 public double getCharge() {
65 return this.q;
66 }
67
68 public void setCharge(double q) {
69 this.q = q;
70 }
71
72 @Override
73 public void setDomain(double domain) {
74 this.domain = domain;
75 }
76 }