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_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 }