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_CustomAngleForce_addAngle;
41 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomAngleForce_addPerAngleParameter;
42 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomAngleForce_create;
43 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomAngleForce_setAngleParameters;
44 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomAngleForce_updateParametersInContext;
45
46 /**
47 * Custom Angle Force.
48 */
49 public class CustomAngleForce extends Force {
50
51 public CustomAngleForce(String energy) {
52 pointer = OpenMM_CustomAngleForce_create(energy);
53 }
54
55 /**
56 * Add a per-angle parameter to the OpenMM System.
57 *
58 * @param name The name of the parameter.
59 */
60 public void addPerAngleParameter(String name) {
61 OpenMM_CustomAngleForce_addPerAngleParameter(pointer, name);
62 }
63
64 /**
65 * Add an angle force to the OpenMM System.
66 *
67 * @param i1 The index of the first atom.
68 * @param i2 The index of the second atom.
69 * @param i3 The index of the third atom.
70 * @param parameters The parameters for the angle.
71 */
72 public void addAngle(int i1, int i2, int i3, DoubleArray parameters) {
73 OpenMM_CustomAngleForce_addAngle(pointer, i1, i2, i3, parameters.getPointer());
74 }
75
76 /**
77 * Set the parameters for one angle in the OpenMM System.
78 *
79 * @param index The index of the angle.
80 * @param i1 The index of the first atom.
81 * @param i2 The index of the second atom.
82 * @param i3 The index of the third atom.
83 * @param parameters The angle parameters.
84 */
85 public void setAngleParameters(int index, int i1, int i2, int i3, DoubleArray parameters) {
86 OpenMM_CustomAngleForce_setAngleParameters(pointer, index, i1, i2, i3, parameters.getPointer());
87 }
88
89 /**
90 * Update the parameters in the OpenMM Context.
91 *
92 * @param context The OpenMM Context.
93 */
94 public void updateParametersInContext(Context context) {
95 if (context.hasContextPointer()) {
96 OpenMM_CustomAngleForce_updateParametersInContext(pointer, context.getPointer());
97 }
98 }
99
100 }