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.algorithms.cli;
39
40 import picocli.CommandLine.ArgGroup;
41 import picocli.CommandLine.Option;
42
43 /**
44 * Represents command line options for scripts that involve local energy minimization.
45 *
46 * @author Michael J. Schnieders
47 * @author Jacob M. Litman
48 * @since 1.0
49 */
50 public class MinimizeOptions {
51
52 /**
53 * The ArgGroup keeps the MinimizationOptionGroup together when printing help.
54 */
55 @ArgGroup(heading = "%n Minimization Options%n", validate = false)
56 private final MinimizeOptionGroup group = new MinimizeOptionGroup();
57
58 /**
59 * Convergence criteria.
60 *
61 * @return a double.
62 */
63 public double getEps() {
64 return group.eps;
65 }
66
67 public void setEps(double eps) {
68 group.eps = eps;
69 }
70
71 /**
72 * The number of corrections used in the BFGS update.
73 *
74 * @return an int.
75 */
76 public int getNBFGS() {
77 return group.nbfgs;
78 }
79
80 public void setNBFGS(int nbfgs) {
81 group.nbfgs = nbfgs;
82 }
83
84 /**
85 * Number of minimization steps.
86 *
87 * @return The number of minimization steps.
88 */
89 public int getIterations() {
90 return group.iterations;
91 }
92
93 public void setIterations(int iterations) {
94 group.iterations = iterations;
95 }
96
97 /**
98 * Collection of Minimize Options.
99 */
100 private static class MinimizeOptionGroup {
101
102 /**
103 * -i or --iterations Number of minimization steps.
104 */
105 @Option(names = {"-I", "--iterations"}, paramLabel = "Unlimited",
106 // Integer.MAX_VALUE = 2^31 -1 = 2147483647.
107 defaultValue = "2147483647", description = "Number of minimization steps.")
108 private int iterations = Integer.MAX_VALUE;
109
110 /**
111 * -e or --eps Convergence criteria.
112 */
113 @Option(names = {"-e", "--eps"}, paramLabel = "1.0", defaultValue = "1.0",
114 description = "Convergence criteria.")
115 private double eps = 1.0;
116
117 /**
118 * --nbfgs The number of corrections used in the BFGS update (0 for steepest decent).
119 */
120 @Option(names = {"--nbfgs"}, paramLabel = "7", defaultValue = "7",
121 description = "The number of correction vectors used by the L-BFGS optimization routine (0 for steepest-decent).")
122 private int nbfgs = 7;
123
124 }
125 }