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.openmm;
39
40 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_create;
41 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_destroy;
42 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_getDefaultPressure;
43 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_getDefaultTemperature;
44 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_getFrequency;
45 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_getRandomNumberSeed;
46 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_setDefaultPressure;
47 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_setDefaultTemperature;
48 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_setFrequency;
49 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_setRandomNumberSeed;
50 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_MonteCarloBarostat_usesPeriodicBoundaryConditions;
51
52 /**
53 * Monte Carlo Barostat.
54 */
55 public class MonteCarloBarostat extends Force {
56
57 /**
58 * OpenMM MonteCarloBarostat constructor.
59 *
60 * @param pressure The pressure.
61 * @param temperature The temperature.
62 * @param frequency The frequency to apply the barostat.
63 */
64 public MonteCarloBarostat(double pressure, double temperature, int frequency) {
65 pointer = OpenMM_MonteCarloBarostat_create(pressure, temperature, frequency);
66 }
67
68 /**
69 * Set the random number seed.
70 *
71 * @param seed The random number seed.
72 */
73 public void setRandomNumberSeed(int seed) {
74 OpenMM_MonteCarloBarostat_setRandomNumberSeed(pointer, seed);
75 }
76
77 /**
78 * Set the frequency.
79 *
80 * @param frequency The frequency.
81 */
82 public void setFrequency(int frequency) {
83 OpenMM_MonteCarloBarostat_setFrequency(pointer, frequency);
84 }
85
86 /**
87 * Set the default temperature.
88 *
89 * @param temperature The temperature.
90 */
91 public void setDefaultTemperature(double temperature) {
92 OpenMM_MonteCarloBarostat_setDefaultTemperature(pointer, temperature);
93 }
94
95 /**
96 * Set the default pressure.
97 *
98 * @param pressure The pressure.
99 */
100 public void setDefaultPressure(double pressure) {
101 OpenMM_MonteCarloBarostat_setDefaultPressure(pointer, pressure);
102 }
103
104 /**
105 * Get the default pressure.
106 *
107 * @return The pressure.
108 */
109 public double getDefaultPressure() {
110 return OpenMM_MonteCarloBarostat_getDefaultPressure(pointer);
111 }
112
113 /**
114 * Get the frequency.
115 *
116 * @return The frequency.
117 */
118 public int getFrequency() {
119 return OpenMM_MonteCarloBarostat_getFrequency(pointer);
120 }
121
122 /**
123 * Get the default temperature.
124 *
125 * @return The temperature.
126 */
127 public double getDefaultTemperature() {
128 return OpenMM_MonteCarloBarostat_getDefaultTemperature(pointer);
129 }
130
131 /**
132 * Get the random number seed.
133 *
134 * @return The random number seed.
135 */
136 public int getRandomNumberSeed() {
137 return OpenMM_MonteCarloBarostat_getRandomNumberSeed(pointer);
138 }
139
140 /**
141 * Does the force use periodic boundary conditions?
142 *
143 * @return True if the force uses periodic boundary conditions.
144 */
145 public boolean usesPeriodicBoundaryConditions() {
146 int periodic = OpenMM_MonteCarloBarostat_usesPeriodicBoundaryConditions(pointer);
147 return periodic == 1;
148 }
149
150 /**
151 * Destroy the force.
152 */
153 public void destroy() {
154 if (pointer != null) {
155 OpenMM_MonteCarloBarostat_destroy(pointer);
156 pointer = null;
157 }
158 }
159
160 }