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;
39
40 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_addComputedValue;
41 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_addEnergyTerm;
42 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_addGlobalParameter;
43 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_addParticle;
44 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_addPerParticleParameter;
45 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_create;
46 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_destroy;
47 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_setCutoffDistance;
48 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_setParticleParameters;
49 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomGBForce_updateParametersInContext;
50
51 /**
52 * Custom GB Force.
53 */
54 public class CustomGBForce extends Force {
55
56 /**
57 * OpenMM CustomGBForce constructor.
58 */
59 public CustomGBForce() {
60 pointer = OpenMM_CustomGBForce_create();
61 }
62
63 /**
64 * Add per particle parameter.
65 *
66 * @param name The name of the parameter.
67 */
68 public void addPerParticleParameter(String name) {
69 OpenMM_CustomGBForce_addPerParticleParameter(pointer, name);
70 }
71
72 /**
73 * Add a global parameter.
74 *
75 * @param name The parameter name.
76 * @param value The parameter value.
77 */
78 public void addGlobalParameter(String name, double value) {
79 OpenMM_CustomGBForce_addGlobalParameter(pointer, name, value);
80 }
81
82 /**
83 * Add a computed value.
84 *
85 * @param name The computed value name.
86 * @param expression The computed value expression.
87 * @param type The computed value type.
88 */
89 public void addComputedValue(String name, String expression, int type) {
90 OpenMM_CustomGBForce_addComputedValue(pointer, name, expression, type);
91 }
92
93 /**
94 * Add an energy term.
95 *
96 * @param expression The energy term expression.
97 * @param type The energy term type.
98 */
99 public void addEnergyTerm(String expression, int type) {
100 OpenMM_CustomGBForce_addEnergyTerm(pointer, expression, type);
101 }
102
103 /**
104 * Add a particle to the force.
105 *
106 * @param particleParameters The particle parameters.
107 */
108 public void addParticle(DoubleArray particleParameters) {
109 OpenMM_CustomGBForce_addParticle(pointer, particleParameters.getPointer());
110 }
111
112 /**
113 * Set the particle parameters.
114 *
115 * @param index The particle index.
116 * @param particleParameters The particle parameters.
117 */
118 public void setParticleParameters(int index, DoubleArray particleParameters) {
119 OpenMM_CustomGBForce_setParticleParameters(pointer, index, particleParameters.getPointer());
120 }
121
122 /**
123 * Set the cutoff distance.
124 *
125 * @param off The cutoff distance.
126 */
127 public void setCutoffDistance(double off) {
128 OpenMM_CustomGBForce_setCutoffDistance(pointer, off);
129 }
130
131 /**
132 * Update the parameters in the context.
133 *
134 * @param context The context.
135 */
136 public void updateParametersInContext(Context context) {
137 if (context.hasContextPointer()) {
138 OpenMM_CustomGBForce_updateParametersInContext(pointer, context.getPointer());
139 }
140 }
141
142 /**
143 * Destroy the force.
144 */
145 public void destroy() {
146 if (pointer != null) {
147 OpenMM_CustomGBForce_destroy(pointer);
148 pointer = null;
149 }
150 }
151
152 }