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.cli; 39 40 import picocli.CommandLine.ArgGroup; 41 import picocli.CommandLine.Option; 42 43 /** 44 * Represents command line options for scripts that perform timings for energy and optionally 45 * gradients. 46 * 47 * @author Michael J. Schnieders 48 * @since 1.0 49 */ 50 public class TimerOptions { 51 52 /** 53 * The ArgGroup keeps the TimerOptions together when printing help. 54 */ 55 @ArgGroup(heading = "%n Timing Options%n", validate = false) 56 private final TimerOptionGroup group = new TimerOptionGroup(); 57 58 /** 59 * Getter for the field <code>iterations</code>. 60 * 61 * @return The number of iterations. 62 */ 63 public int getIterations() { 64 return group.iterations; 65 } 66 67 /** 68 * Getter for the field <code>noGradient</code>. 69 * 70 * @return a boolean. 71 */ 72 public boolean getNoGradient() { 73 return group.noGradient; 74 } 75 76 /** 77 * Getter for the field <code>threads</code>. 78 * 79 * @return The number of threads. 80 */ 81 public int getThreads() { 82 return group.threads; 83 } 84 85 /** 86 * Getter for the field <code>verbose</code>. 87 * 88 * @return a boolean. 89 */ 90 public boolean getVerbose() { 91 return group.verbose; 92 } 93 94 /** 95 * Collection of Timer Options. 96 */ 97 private static class TimerOptionGroup { 98 99 /** -n or --iterations to set the number of iterations */ 100 @Option(names = {"-n", "--iterations"}, paramLabel = "5", defaultValue = "5", 101 description = "Number of iterations.") 102 public int iterations = 5; 103 104 /** 105 * --nt or --threads to set the number of SMP threads (the default of 0 specifies use of all CPU 106 * cores) 107 */ 108 @Option(names = {"--nt", "--threads"}, paramLabel = "0", defaultValue = "0", 109 description = "Number of SMP threads (0 specifies use of all CPU cores).") 110 public int threads = 0; 111 112 /** -g or --noGradient to ignore computation of the atomic coordinates noGradient */ 113 @Option(names = {"-g", "--noGradient"}, 114 description = "Ignore computation of the atomic coordinates gradient.") 115 public boolean noGradient = false; 116 117 /** -v or --verbose to suppress printing of the energy for each iteration */ 118 @Option(names = {"-v", "--verbose"}, description = "Print the energy for each iteration.") 119 public boolean verbose = false; 120 } 121 }