1 // ******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2024.
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.parsers;
39
40 import ffx.crystal.Crystal;
41 import ffx.crystal.ReflectionList;
42 import ffx.xray.DiffractionRefinementData;
43 import java.io.File;
44 import org.apache.commons.configuration2.CompositeConfiguration;
45
46 /**
47 * DiffractionFileFilter interface.
48 *
49 * @author Timothy D. Fenn
50 * @since 1.0
51 */
52 public interface DiffractionFileFilter {
53
54 /**
55 * Get reflection information from a reflection file.
56 *
57 * @param file File to read in.
58 * @return The {@link ffx.crystal.ReflectionList}, or null if not enough information present in
59 * the reflection file.
60 */
61 ReflectionList getReflectionList(File file);
62
63 /**
64 * Get reflection information from a reflection file.
65 *
66 * @param file File to read in.
67 * @param properties System properties.
68 * @return The {@link ffx.crystal.ReflectionList}, or null if not enough information present in
69 * the reflection file.
70 */
71 ReflectionList getReflectionList(File file, CompositeConfiguration properties);
72
73 /**
74 * Attempt to determine resolution of reflection file.
75 *
76 * @param file File to read in.
77 * @param crystal Crystal system to determine resolution information from.
78 * @return The resolution.
79 */
80 double getResolution(File file, Crystal crystal);
81
82 /**
83 * Read in reflection file.
84 *
85 * @param file File to read in.
86 * @param reflectionList The {@link ffx.crystal.ReflectionList} to find data indices.
87 * @param refinementData The {@link DiffractionRefinementData} object to fill in.
88 * @param properties System properties.
89 * @return True if read in properly.
90 */
91 boolean readFile(
92 File file,
93 ReflectionList reflectionList,
94 DiffractionRefinementData refinementData,
95 CompositeConfiguration properties);
96 }