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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  /*
44  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_addParticle;
45  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_create;
46  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_destroy;
47  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_setNonbondedMethod;
48  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_setParticleParameters;
49  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_updateParametersInContext;
50   */
51  
52  /**
53   * Implicit Solvent Cavitation Force.
54   */
55  public class GKCavitationForce extends Force {
56  
57    /**
58     * Constructor.
59     */
60    public GKCavitationForce() {
61      super(null);
62      System.out.println(" The GKCavitationForce is not currently supported.");
63      System.exit(-1);
64      // pointer = OpenMM_AmoebaGKCavitationForce_create();
65    }
66  
67    /**
68     * Add an atom to the Cavitation force.
69     *
70     * @param radius         Atomic radius.
71     * @param surfaceTension Surface tension.
72     * @param isHydrogen     Is this a hydrogen atom?
73     */
74    public void addParticle(double radius, double surfaceTension, int isHydrogen) {
75      // OpenMM_AmoebaGKCavitationForce_addParticle(pointer, radius, surfaceTension, isHydrogen);
76    }
77  
78    /**
79     * Set the parameters for an atom in the Cavitation force.
80     *
81     * @param index          Atom index.
82     * @param radius         Atomic radius.
83     * @param surfaceTension Surface tension.
84     * @param isHydrogen     Is this a hydrogen atom?
85     */
86    public void setParticleParameters(int index, double radius, double surfaceTension, int isHydrogen) {
87      // OpenMM_AmoebaGKCavitationForce_setParticleParameters(pointer, index, radius, surfaceTension, isHydrogen);
88    }
89  
90    /**
91     * Set the nonbonded method.
92     *
93     * @param method Nonbonded method.
94     */
95    public void setNonbondedMethod(int method) {
96      // OpenMM_AmoebaGKCavitationForce_setNonbondedMethod(pointer, method);
97    }
98  
99    /**
100    * Destroy the force.
101    */
102   public void destroy() {
103     if (pointer != null) {
104       // OpenMM_AmoebaGKCavitationForce_destroy(pointer);
105       pointer = null;
106     }
107   }
108 
109   /**
110    * Update the parameters in the context.
111    *
112    * @param context OpenMM context.
113    */
114   public void updateParametersInContext(Context context) {
115     if (context.hasContextPointer()) {
116       // OpenMM_AmoebaGKCavitationForce_updateParametersInContext(pointer, context.getPointer());
117     }
118   }
119 }