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.potential.bonded; 39 40 import ffx.numerics.atomic.AtomicDoubleArray3D; 41 42 /** 43 * The BondedEnergy interface. 44 * 45 * @author Michael J. Schnieders 46 * @since 1.0 47 */ 48 public interface BondedEnergy { 49 50 /** 51 * energy. 52 * 53 * @param gradient a boolean. 54 * @return a double. 55 */ 56 default double energy(boolean gradient) { 57 return energy(gradient, 0, null); 58 } 59 60 /** 61 * energy. 62 * 63 * @param gradient If true, compute the gradient. 64 * @param threadID The thread ID. 65 * @param grad a {@link AtomicDoubleArray3D} object. 66 * @return a double. 67 */ 68 default double energy(boolean gradient, int threadID, AtomicDoubleArray3D grad) { 69 return energy(gradient, threadID, grad, null); 70 } 71 72 /** 73 * energy. 74 * 75 * @param gradient If true, compute the gradient. 76 * @param threadID The thread ID. 77 * @param grad a {@link AtomicDoubleArray3D} object. 78 * @param lambdaGrad a {@link AtomicDoubleArray3D} object. 79 * @return a double. 80 */ 81 double energy(boolean gradient, int threadID, AtomicDoubleArray3D grad, 82 AtomicDoubleArray3D lambdaGrad); 83 84 /** update. */ 85 default void update() { 86 energy(false); 87 } 88 }