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.parsers; 39 40 import static java.lang.Double.parseDouble; 41 import static java.lang.Integer.parseInt; 42 43 import java.io.BufferedReader; 44 import java.io.File; 45 import java.io.FileReader; 46 import java.io.IOException; 47 import javax.swing.filechooser.FileFilter; 48 import org.apache.commons.io.FilenameUtils; 49 50 /** 51 * The XYZFileFilter class is used to choose a TINKER Cartesian Coordinate (*.XYZ) file. 52 * 53 * @author Michael J. Schnieders 54 * @since 1.0 55 */ 56 public final class XYZFileFilter extends FileFilter { 57 58 /** Public Constructor. */ 59 public XYZFileFilter() { 60 } 61 62 /** 63 * This is a static version of the accept method. 64 * 65 * <p>This method return <code>true</code> if the file is a directory or TINKER Cartesian 66 * coordinate (*.XYZ) file. 67 * 68 * @param file The File to examine. 69 * @return Returns true if this an XYZ file. 70 */ 71 public static boolean isXYZ(File file) { 72 return new XYZFileFilter().accept(file); 73 } 74 75 /** 76 * {@inheritDoc} 77 * 78 * <p>This method return <code>true</code> if the file is a directory or TINKER Cartesian 79 * coordinate (*.XYZ) file. 80 */ 81 @Override 82 public boolean accept(File file) { 83 if (file.isDirectory()) { 84 return true; 85 } 86 String ext = FilenameUtils.getExtension(file.getName()); 87 return ext.toUpperCase().startsWith("XYZ"); 88 } 89 90 /** 91 * acceptDeep 92 * 93 * @param file a {@link java.io.File} object. 94 * @return a boolean. 95 */ 96 public boolean acceptDeep(File file) { 97 if (file == null || file.isDirectory() || !file.canRead()) { 98 return false; 99 } 100 101 try (BufferedReader br = new BufferedReader(new FileReader(file))) { 102 if (!br.ready()) { 103 return false; 104 } 105 106 /* 107 If the first token is not an integer this file is not a TINKER 108 Cartesian Coordinate File. 109 */ 110 String rawdata = br.readLine(); 111 String[] header = rawdata.trim().split(" +"); 112 if (header.length == 0) { 113 return false; 114 } 115 try { 116 parseInt(header[0]); 117 } catch (Exception e) { 118 return false; 119 } 120 /* 121 If the the first line does not begin with an integer (an Atom Line) 122 or a double (a unit cell parameter line) and contain at least 123 six tokens, this is not a TINKER cartesian coordinate file. 124 */ 125 String firstAtom = br.readLine(); 126 if (firstAtom == null) { 127 return false; 128 } 129 String[] data = firstAtom.trim().split(" +"); 130 if (data.length < 6) { 131 return false; 132 } 133 try { 134 parseInt(data[0]); 135 } catch (NumberFormatException e) { 136 try { 137 parseDouble(data[0]); 138 } catch (NumberFormatException e2) { 139 return false; 140 } 141 } 142 return true; 143 } catch (IOException e) { 144 return true; 145 } 146 } 147 148 /** 149 * {@inheritDoc} 150 * 151 * <p>Provides a description of the XYZFileFilter. 152 */ 153 @Override 154 public String getDescription() { 155 return "TINKER Cartesian Coordinates (*.XYZ)"; 156 } 157 }