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.openmm.amoeba;
39
40 import ffx.openmm.Context;
41 import ffx.openmm.Force;
42
43 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_addParticle;
44 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_create;
45 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_destroy;
46 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setAwater;
47 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setDispoff;
48 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setEpsh;
49 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setEpso;
50 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setParticleParameters;
51 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setRminh;
52 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setRmino;
53 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setShctd;
54 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setSlevy;
55 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_updateParametersInContext;
56
57 /**
58 * Weeks-Chandler-Andersen Dispersion Force.
59 */
60 public class WcaDispersionForce extends Force {
61
62 /**
63 * Create a new Amoeba WCA dispersion force.
64 */
65 public WcaDispersionForce() {
66 pointer = OpenMM_AmoebaWcaDispersionForce_create();
67 }
68
69 /**
70 * Add a particle to the force field term.
71 *
72 * @param radius The radius of the particle.
73 * @param epsilon The well depth of the particle.
74 */
75 public void addParticle(double radius, double epsilon) {
76 OpenMM_AmoebaWcaDispersionForce_addParticle(pointer, radius, epsilon);
77 }
78
79 /**
80 * Set the parameters for a particle.
81 *
82 * @param index The index of the particle to set.
83 * @param radius The radius of the particle.
84 * @param epsilon The well depth of the particle.
85 */
86 public void setParticleParameters(int index, double radius, double epsilon) {
87 OpenMM_AmoebaWcaDispersionForce_setParticleParameters(pointer, index, radius, epsilon);
88 }
89
90
91 /**
92 * Set the water oxygen epsilon parameter.
93 *
94 * @param epso The water oxygen epsilon parameter.
95 */
96 public void setEpso(double epso) {
97 OpenMM_AmoebaWcaDispersionForce_setEpso(pointer, epso);
98 }
99
100 /**
101 * Set the water hydrogen epsilon parameter.
102 *
103 * @param epsh The water hydrogen epsilon parameter.
104 */
105 public void setEpsh(double epsh) {
106 OpenMM_AmoebaWcaDispersionForce_setEpsh(pointer, epsh);
107 }
108
109 /**
110 * Set the water oxygen radius parameter.
111 *
112 * @param rmino The water oxygen radius parameter.
113 */
114 public void setRmino(double rmino) {
115 OpenMM_AmoebaWcaDispersionForce_setRmino(pointer, rmino);
116 }
117
118 /**
119 * Set the water hydrogen radius parameter.
120 *
121 * @param rminh The water hydrogen radius parameter.
122 */
123 public void setRminh(double rminh) {
124 OpenMM_AmoebaWcaDispersionForce_setRminh(pointer, rminh);
125 }
126
127 /**
128 * Set the dispersion offset.
129 *
130 * @param dispoff The dispersion offset.
131 */
132 public void setDispoff(double dispoff) {
133 OpenMM_AmoebaWcaDispersionForce_setDispoff(pointer, dispoff);
134 }
135
136 /**
137 * Set the water density parameter.
138 *
139 * @param awater The water density parameter.
140 */
141 public void setAwater(double awater) {
142 OpenMM_AmoebaWcaDispersionForce_setAwater(pointer, awater);
143 }
144
145 /**
146 * Set the Levy parameter.
147 *
148 * @param slevy The Levy parameter.
149 */
150 public void setSlevy(double slevy) {
151 OpenMM_AmoebaWcaDispersionForce_setSlevy(pointer, slevy);
152 }
153
154 /**
155 * Set the overlap factor.
156 *
157 * @param shctd The overlap factor.
158 */
159 public void setShctd(double shctd) {
160 OpenMM_AmoebaWcaDispersionForce_setShctd(pointer, shctd);
161 }
162
163 /**
164 * Update the parameters in the context.
165 *
166 * @param context The OpenMM context.
167 */
168 public void updateParametersInContext(Context context) {
169 if (context.hasContextPointer()) {
170 OpenMM_AmoebaWcaDispersionForce_updateParametersInContext(pointer, context.getPointer());
171 }
172 }
173
174 /**
175 * Destroy the force.
176 */
177 public void destroy() {
178 if (pointer != null) {
179 OpenMM_AmoebaWcaDispersionForce_destroy(pointer);
180 pointer = null;
181 }
182 }
183 }