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.ui.commands;
39
40 import java.io.Serializable;
41
42 /**
43 * The SimulationUpdate class is a serializable wrapper for FFX simulation data that changes during
44 * a simulation.
45 *
46 * @author Michael J. Schnieders
47 */
48 public class SimulationUpdate implements Serializable {
49
50 private static final long serialVersionUID = 1L;
51 /** Constant <code>NONE=0</code> */
52 public static int NONE = 0;
53 /** Constant <code>SIMULATION=1</code> */
54 public static int SIMULATION = 1;
55 /** Constant <code>OPTIMIZATION=2</code> */
56 public static int OPTIMIZATION = 2;
57
58 public boolean read = true;
59 // Type
60 public int type;
61 // Coordinates
62 public int numatoms;
63 public double[][] coordinates = null;
64 // Simulation Data
65 public double time = -0.1d;
66 public double temperature = 0.0d;
67 public double energy = 0.0d;
68 public double potential = 0.0d;
69 public double kinetic = 0.0d;
70 public double intermolecular = 0.0d;
71 public double pressure = 0.0d;
72 public double density = 0.0d;
73 public double[][] velocity = null;
74 public double[][] acceleration = null;
75 // Optimization Data
76 public int step = 0;
77 public double[][] gradients = null;
78 // Amoeba Data
79 public boolean amoeba;
80 public double[][] induced = null;
81
82 /**
83 * Constructor for SimulationUpdate.
84 *
85 * @param n a int.
86 * @param t a int.
87 * @param a a boolean.
88 */
89 public SimulationUpdate(int n, int t, boolean a) {
90 numatoms = n;
91 amoeba = a;
92 type = t;
93 coordinates = new double[3][numatoms];
94 if (type == SIMULATION) {
95 velocity = new double[3][numatoms];
96 acceleration = new double[3][numatoms];
97 } else if (type == OPTIMIZATION) {
98 gradients = new double[3][numatoms];
99 }
100 if (amoeba) {
101 induced = new double[3][numatoms];
102 }
103 }
104
105 /**
106 * isNewer
107 *
108 * @param message a {@link ffx.ui.commands.SimulationMessage} object.
109 * @return a boolean.
110 */
111 public boolean isNewer(SimulationMessage message) {
112 if (type == SIMULATION && time > message.getTime()) {
113 return true;
114 }
115 if (type == OPTIMIZATION && step > message.getStep()) {
116 return true;
117 }
118 return false;
119 }
120
121 /** print */
122 public void print() {
123 if (type == SimulationUpdate.SIMULATION) {
124 System.out.println("Time: " + time + " Energy: " + energy);
125 } else {
126 System.out.println("Step: " + step + " Energy: " + energy);
127 }
128 }
129 }