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 }