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 com.sun.jna.ptr.PointerByReference;
41 import ffx.openmm.Force;
42
43 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaTorsionTorsionForce_addTorsionTorsion;
44 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaTorsionTorsionForce_create;
45 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaTorsionTorsionForce_destroy;
46 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaTorsionTorsionForce_setTorsionTorsionGrid;
47
48 /**
49 * Torsion-Torsion Force.
50 */
51 public class TorsionTorsionForce extends Force {
52
53 /**
54 * Create an OpenMM TorsionTorsion Force.
55 */
56 public TorsionTorsionForce() {
57 pointer = OpenMM_AmoebaTorsionTorsionForce_create();
58 }
59
60 /**
61 * Add a torsion to the TorsionTorsionForce.
62 *
63 * @param atom1 The index of the first atom.
64 * @param atom2 The index of the second atom.
65 * @param atom3 The index of the third atom.
66 * @param atom4 The index of the fourth atom.
67 * @param atom5 The index of the fifth atom.
68 * @param chiralCheckAtom The index of the chiral check atom.
69 * @param gridIndex The index of the grid.
70 */
71 public void addTorsionTorsion(int atom1, int atom2, int atom3, int atom4, int atom5, int chiralCheckAtom, int gridIndex) {
72 OpenMM_AmoebaTorsionTorsionForce_addTorsionTorsion(pointer, atom1, atom2, atom3, atom4, atom5, chiralCheckAtom, gridIndex);
73 }
74
75 /**
76 * Set the grid for a torsion-torsion.
77 *
78 * @param gridIndex The index of the grid.
79 * @param grid The grid.
80 */
81 public void setTorsionTorsionGrid(int gridIndex, PointerByReference grid) {
82 OpenMM_AmoebaTorsionTorsionForce_setTorsionTorsionGrid(pointer, gridIndex, grid);
83 }
84
85 /**
86 * Destroy the Amoeba Torsion-Torsion Force.
87 */
88 public void destroy() {
89 if (pointer != null) {
90 OpenMM_AmoebaTorsionTorsionForce_destroy(pointer);
91 pointer = null;
92 }
93 }
94
95 }