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.algorithms.dynamics.integrators;
39
40 /**
41 * An enumeration of available integrators.
42 *
43 * @author Michael J. Schnieders
44 */
45 public enum IntegratorEnum {
46 // Stochastic and Langevin are equivalent to each other.
47 BEEMAN(false, true),
48 STOCHASTIC(false, false),
49 LANGEVIN(false, false),
50
51 // Verlet and Velocity Verlet are equivalent to each other.
52 VERLET(true, true),
53 VELOCITY_VERLET(true, true),
54
55 // MTS and RESPA are equivalent to each other.
56 MTS(true, true),
57 RESPA(true, true),
58
59 // Stochastic and Langevin MTS are equivalent to each other.
60 STOCHASTIC_MTS(false, false),
61 LANGEVIN_MTS(false, false);
62
63 public final boolean reversible;
64 public final boolean deterministic;
65
66 IntegratorEnum(boolean reversible, boolean deterministic) {
67 this.reversible = reversible;
68 this.deterministic = deterministic;
69 }
70
71 public static boolean isStochastic(IntegratorEnum integrator) {
72 return integrator == STOCHASTIC || integrator == LANGEVIN || integrator == STOCHASTIC_MTS
73 || integrator == LANGEVIN_MTS;
74 }
75 }