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; 39 40 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_PeriodicTorsionForce_addTorsion; 41 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_PeriodicTorsionForce_create; 42 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_PeriodicTorsionForce_destroy; 43 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_PeriodicTorsionForce_setTorsionParameters; 44 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_PeriodicTorsionForce_updateParametersInContext; 45 46 /** 47 * Periodic Torsion Force. 48 */ 49 public class PeriodicTorsionForce extends Force { 50 51 public PeriodicTorsionForce() { 52 pointer = OpenMM_PeriodicTorsionForce_create(); 53 } 54 55 /** 56 * Add a torsion to the PeriodicTorsionForce. 57 * 58 * @param particle1 Index of the first atom. 59 * @param particle2 Index of the second atom. 60 * @param particle3 Index of the third atom. 61 * @param particle4 Index of the fourth atom. 62 * @param periodicity The periodicity of the torsion. 63 * @param phase The phase of the torsion. 64 * @param k The force constant for the torsion. 65 */ 66 public void addTorsion(int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) { 67 OpenMM_PeriodicTorsionForce_addTorsion(pointer, particle1, particle2, particle3, particle4, periodicity, phase, k); 68 } 69 70 /** 71 * Set the parameters for a torsion. 72 * 73 * @param index The index of the torsion for which to set parameters. 74 * @param particle1 The index of the first atom in the torsion. 75 * @param particle2 The index of the second atom in the torsion. 76 * @param particle3 The index of the third atom in the torsion. 77 * @param particle4 The index of the fourth atom in the torsion. 78 * @param periodicity The periodicity of the torsion. 79 * @param phase The phase of the torsion. 80 * @param k The force constant for the torsion. 81 */ 82 public void setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int periodicity, double phase, double k) { 83 OpenMM_PeriodicTorsionForce_setTorsionParameters(pointer, index, particle1, particle2, particle3, particle4, periodicity, phase, k); 84 } 85 86 /** 87 * Update the parameters for a torsion in the OpenMM Context. 88 * 89 * @param context The OpenMM Context. 90 */ 91 public void updateParametersInContext(Context context) { 92 if (context.hasContextPointer()) { 93 OpenMM_PeriodicTorsionForce_updateParametersInContext(pointer, context.getPointer()); 94 } 95 } 96 97 public void destroy() { 98 if (pointer != null) { 99 OpenMM_PeriodicTorsionForce_destroy(pointer); 100 pointer = null; 101 } 102 } 103 104 }