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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 2001-2025.
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.xray.commands;
39  
40  import ffx.algorithms.cli.AlgorithmsCommand;
41  import ffx.numerics.Potential;
42  import ffx.utilities.FFXBinding;
43  import ffx.xray.parsers.MTZFilter;
44  import picocli.CommandLine.Command;
45  import picocli.CommandLine.Option;
46  import picocli.CommandLine.Parameters;
47  
48  import java.io.File;
49  import java.util.Collections;
50  import java.util.List;
51  
52  /**
53   * Use AverageMTZ to provide two MTZ files and an iteration for a cumulative moving average.
54   * <br>
55   * Usage:
56   * <br>
57   * ffxc xray.AverageMTZ &lt;filename1&gt; &lt;filename2&gt;
58   */
59  @Command(description = " Average two MTZ files.", name = "xray.AverageMTZ")
60  public class AverageMTZ extends AlgorithmsCommand {
61  
62    /**
63     * -i or --iteration the current moving average iteration
64     */
65    @Option(names = {"-i", "--iterations"}, paramLabel = "1",
66        description = "The current moving average iteration (use 1 for a \"normal\" average of two files).")
67    private int iteration = 1;
68  
69    /**
70     * One or more filenames.
71     */
72    @Parameters(arity = "2", paramLabel = "MTZ", description = "Two diffraction input files.")
73    private List<String> filenames;
74  
75    /**
76     * AverageMTZ constructor.
77     */
78    public AverageMTZ() {
79      super();
80    }
81  
82    /**
83     * AverageMTZ constructor that sets the command line arguments.
84     * @param args Command line arguments.
85     */
86    public AverageMTZ(String[] args) {
87      super(args);
88    }
89  
90    /**
91     * AverageMTZ constructor.
92     * @param binding The Binding to use.
93     */
94    public AverageMTZ(FFXBinding binding) {
95      super(binding);
96    }
97  
98    @Override
99    public AverageMTZ run() {
100 
101     if (!init()) {
102       return this;
103     }
104 
105     String mtzfile1;
106     String mtzfile2;
107 
108     if (filenames != null && filenames.size() > 1) {
109       // Read in command line.
110       mtzfile1 = filenames.get(0);
111       mtzfile2 = filenames.get(1);
112     } else {
113       logger.info(helpString());
114       return this;
115     }
116 
117     File file1 = new File(mtzfile1);
118     if (!file1.exists()) {
119       logger.info("File: " + mtzfile1 + " not found!");
120       return this;
121     }
122 
123     File file2 = new File(mtzfile2);
124     if (!file2.exists()) {
125       logger.info("File: " + mtzfile2 + " not found!");
126       return this;
127     }
128 
129     MTZFilter mtzfilter = new MTZFilter();
130     mtzfilter.averageFcs(file1, file2, mtzfilter.getReflectionList(file1), iteration, null);
131 
132     return this;
133   }
134 
135   @Override
136   public List<Potential> getPotentials() {
137     return Collections.emptyList();
138   }
139 }