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 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 }