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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 }