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.Parameters; 46 47 import java.io.File; 48 import java.util.Collections; 49 import java.util.List; 50 51 /** 52 * The MTZInfo script prints out MTZ reflection file header info. 53 * <br> 54 * Usage: 55 * <br> 56 * ffxc xray.MTZInfo <filename> 57 */ 58 @Command(description = " Write out information on an MTZ file.", name = "xray.MTZInfo") 59 public class MTZInfo extends AlgorithmsCommand { 60 61 /** 62 * An MTZ filename. 63 */ 64 @Parameters(arity = "1", paramLabel = "MTZ", description = "An MTZ diffraction file.") 65 private String filename = null; 66 67 /** 68 * MTZInfo constructor. 69 */ 70 public MTZInfo() { 71 super(); 72 } 73 74 /** 75 * MTZInfo constructor that sets the command line arguments. 76 * @param args Command line arguments. 77 */ 78 public MTZInfo(String[] args) { 79 super(args); 80 } 81 82 /** 83 * MTZInfo constructor. 84 * @param binding The Binding to use. 85 */ 86 public MTZInfo(FFXBinding binding) { 87 super(binding); 88 } 89 90 /** 91 * Execute the script. 92 */ 93 @Override 94 public MTZInfo run() { 95 96 if (!init()) { 97 return this; 98 } 99 100 logger.info("\n Running MTZInfo on " + filename); 101 102 File file = new File(filename); 103 if (!file.exists()) { 104 System.out.println(" File " + filename + " was not found."); 105 return this; 106 } 107 108 MTZFilter mtzFilter = new MTZFilter(); 109 mtzFilter.getReflectionList(file); 110 mtzFilter.printHeader(); 111 112 return this; 113 } 114 115 @Override 116 public List<Potential> getPotentials() { 117 return Collections.emptyList(); 118 } 119 }