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;
39
40 /**
41 * A record class to hold the state of a system. This class is unmodifiable.
42 *
43 * @param x The coordinates.
44 * @param v The velocities.
45 * @param a The accelerations.
46 * @param aPrevious The previous accelerations.
47 * @param mass The masses.
48 * @param gradient The gradient.
49 * @param kineticEnergy The kinetic energy.
50 * @param potentialEnergy The potential energy.
51 * @param temperature The temperature.
52 */
53 public record UnmodifiableState(double[] x, double[] v, double[] a, double[] aPrevious,
54 double[] mass, double[] gradient, double kineticEnergy,
55 double potentialEnergy, double temperature) {
56
57 /**
58 * This constructor does a defensive copy of all arrays.
59 */
60 public UnmodifiableState {
61 x = x.clone();
62 v = v.clone();
63 a = a.clone();
64 aPrevious = aPrevious.clone();
65 mass = mass.clone();
66 gradient = gradient.clone();
67 }
68
69 /**
70 * This constructor does a defensive copy of all arrays.
71 *
72 * @param state The state used to initialize this state.
73 */
74 public UnmodifiableState(SystemState state) {
75 this(state.x, state.v, state.a, state.aPrevious, state.mass, state.gradient, state.kineticEnergy,
76 state.potentialEnergy, state.temperature);
77 }
78
79 public double getTotalEnergy() {
80 return kineticEnergy + potentialEnergy;
81 }
82
83 }