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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.potential.parsers;
39  
40  import org.apache.commons.io.FilenameUtils;
41  
42  import javax.swing.filechooser.FileFilter;
43  import java.io.BufferedReader;
44  import java.io.File;
45  import java.io.FileReader;
46  import java.io.IOException;
47  
48  import static java.lang.Double.parseDouble;
49  import static java.lang.Integer.parseInt;
50  
51  /**
52   * The XYZFileFilter class is used to choose a TINKER Cartesian Coordinate (*.XYZ) file.
53   *
54   * @author Michael J. Schnieders
55   * @since 1.0
56   */
57  public final class XYZFileFilter extends FileFilter {
58  
59    /** Public Constructor. */
60    public XYZFileFilter() {
61    }
62  
63    /**
64     * This is a static version of the accept method.
65     *
66     * <p>This method return <code>true</code> if the file is a directory or TINKER Cartesian
67     * coordinate (*.XYZ) file.
68     *
69     * @param file The File to examine.
70     * @return Returns true if this an XYZ file.
71     */
72    public static boolean isXYZ(File file) {
73      return new XYZFileFilter().accept(file);
74    }
75  
76    /**
77     * {@inheritDoc}
78     *
79     * <p>This method return <code>true</code> if the file is a directory or TINKER Cartesian
80     * coordinate (*.XYZ) file.
81     */
82    @Override
83    public boolean accept(File file) {
84      if (file.isDirectory()) {
85        return true;
86      }
87      String ext = FilenameUtils.getExtension(file.getName());
88      return ext.toUpperCase().startsWith("XYZ");
89    }
90  
91    /**
92     * acceptDeep
93     *
94     * @param file a {@link java.io.File} object.
95     * @return a boolean.
96     */
97    public boolean acceptDeep(File file) {
98      if (file == null || file.isDirectory() || !file.canRead()) {
99        return false;
100     }
101 
102     try (BufferedReader br = new BufferedReader(new FileReader(file))) {
103       if (!br.ready()) {
104         return false;
105       }
106 
107       /*
108        If the first token is not an integer this file is not a TINKER
109        Cartesian Coordinate File.
110       */
111       String rawdata = br.readLine();
112       String[] header = rawdata.trim().split(" +");
113       if (header.length == 0) {
114         return false;
115       }
116       try {
117         parseInt(header[0]);
118       } catch (Exception e) {
119         return false;
120       }
121       /*
122        If the the first line does not begin with an integer (an Atom Line)
123        or a double (a unit cell parameter line) and contain at least
124        six tokens, this is not a TINKER cartesian coordinate file.
125       */
126       String firstAtom = br.readLine();
127       if (firstAtom == null) {
128         return false;
129       }
130       String[] data = firstAtom.trim().split(" +");
131       if (data.length < 6) {
132         return false;
133       }
134       try {
135         parseInt(data[0]);
136       } catch (NumberFormatException e) {
137         try {
138           parseDouble(data[0]);
139         } catch (NumberFormatException e2) {
140           return false;
141         }
142       }
143       return true;
144     } catch (IOException e) {
145       return true;
146     }
147   }
148 
149   /**
150    * {@inheritDoc}
151    *
152    * <p>Provides a description of the XYZFileFilter.
153    */
154   @Override
155   public String getDescription() {
156     return "TINKER Cartesian Coordinates (*.XYZ)";
157   }
158 }