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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 }