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.amoeba;
39
40 import ffx.openmm.Context;
41 import ffx.openmm.Force;
42
43 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_addParticle;
44 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_create;
45 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_destroy;
46 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_setNonbondedMethod;
47 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_setParticleParameters;
48 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGKCavitationForce_updateParametersInContext;
49
50 /**
51 * Implicit Solvent Cavitation Force.
52 */
53 public class GKCavitationForce extends Force {
54
55 /**
56 * Constructor.
57 */
58 public GKCavitationForce() {
59 pointer = OpenMM_AmoebaGKCavitationForce_create();
60 }
61
62 /**
63 * Add an atom to the Cavitation force.
64 *
65 * @param radius Atomic radius.
66 * @param surfaceTension Surface tension.
67 * @param isHydrogen Is this a hydrogen atom?
68 */
69 public void addParticle(double radius, double surfaceTension, int isHydrogen) {
70 OpenMM_AmoebaGKCavitationForce_addParticle(pointer, radius, surfaceTension, isHydrogen);
71 }
72
73 /**
74 * Set the parameters for an atom in the Cavitation force.
75 *
76 * @param index Atom index.
77 * @param radius Atomic radius.
78 * @param surfaceTension Surface tension.
79 * @param isHydrogen Is this a hydrogen atom?
80 */
81 public void setParticleParameters(int index, double radius, double surfaceTension, int isHydrogen) {
82 OpenMM_AmoebaGKCavitationForce_setParticleParameters(pointer, index, radius, surfaceTension, isHydrogen);
83 }
84
85 /**
86 * Set the nonbonded method.
87 *
88 * @param method Nonbonded method.
89 */
90 public void setNonbondedMethod(int method) {
91 OpenMM_AmoebaGKCavitationForce_setNonbondedMethod(pointer, method);
92 }
93
94 /**
95 * Destroy the force.
96 */
97 public void destroy() {
98 if (pointer != null) {
99 OpenMM_AmoebaGKCavitationForce_destroy(pointer);
100 pointer = null;
101 }
102 }
103
104 /**
105 * Update the parameters in the context.
106 *
107 * @param context OpenMM context.
108 */
109 public void updateParametersInContext(Context context) {
110 if (context.hasContextPointer()) {
111 OpenMM_AmoebaGKCavitationForce_updateParametersInContext(pointer, context.getPointer());
112 }
113 }
114 }