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 }