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 java.util.logging.Logger; 41 42 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_VerletIntegrator_create; 43 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_VerletIntegrator_destroy; 44 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_VerletIntegrator_step; 45 import static java.lang.String.format; 46 47 /** 48 * Verlet Integrator. 49 */ 50 public class VerletIntegrator extends Integrator { 51 52 private static final Logger logger = Logger.getLogger(VerletIntegrator.class.getName()); 53 54 /** 55 * Constructor. 56 * 57 * @param dt The time step. 58 */ 59 public VerletIntegrator(double dt) { 60 pointer = OpenMM_VerletIntegrator_create(dt); 61 } 62 63 /** 64 * Step the integrator. 65 * 66 * @param steps The number of steps to take. 67 */ 68 @Override 69 public void step(int steps) { 70 OpenMM_VerletIntegrator_step(pointer, steps); 71 } 72 73 /** 74 * Destroy the integrator. 75 */ 76 @Override 77 public void destroy() { 78 if (pointer != null) { 79 OpenMM_VerletIntegrator_destroy(pointer); 80 pointer = null; 81 } 82 } 83 84 }