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.algorithms.dynamics.thermostats;
39
40 import static java.lang.String.format;
41
42 import ffx.potential.SystemState;
43 import ffx.numerics.Constraint;
44 import ffx.numerics.Potential.VARIABLE_TYPE;
45 import ffx.utilities.Constants;
46 import java.util.Collections;
47 import java.util.List;
48
49 /**
50 * The Adiabatic thermostat is for NVE simulations and does not alter particle velocities.
51 *
52 * @author Michael J. Schnieders
53 * @since 1.0
54 */
55 public class Adiabatic extends Thermostat {
56
57 /**
58 * Constructor for Adiabatic.
59 *
60 * @param state the current state of the molecular dynamics simulation to operate on.
61 * @param type the VARIABLE_TYPE of each variable.
62 */
63 public Adiabatic(SystemState state, VARIABLE_TYPE[] type) {
64 this(state, type, Collections.emptyList());
65 }
66
67 public Adiabatic(SystemState state, VARIABLE_TYPE[] type, List<Constraint> constraints) {
68 super(state, type, 1.0, constraints);
69 this.name = ThermostatEnum.ADIABATIC;
70 }
71
72 /**
73 * {@inheritDoc}
74 *
75 * <p>No full-step velocity modifications are made.
76 */
77 @Override
78 public void fullStep(double dt) {
79 }
80
81 /**
82 * {@inheritDoc}
83 *
84 * <p>No half-step velocity modifications are made.
85 */
86 @Override
87 public void halfStep(double dt) {
88 }
89
90 /** {@inheritDoc} */
91 @Override
92 public void setTargetTemperature(double t) {
93 targetTemperature = t;
94 kT = t * Constants.kB;
95 }
96
97 /**
98 * Add Thermostat details to the kinetic energy and temperature details.
99 *
100 * @return Description of the thermostat, kinetic energy and temperature.
101 */
102 public String toThermostatString() {
103 return format("\n Adiabatic Thermostat\n%s", super.toString());
104 }
105
106 /** {@inheritDoc} */
107 @Override
108 public String toString() {
109 return "Adiabatic";
110 }
111 }