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.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 }