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.crystal;
39
40 import static org.apache.commons.math3.util.FastMath.abs;
41
42 import org.apache.commons.configuration2.CompositeConfiguration;
43
44 /**
45 * The Resolution class encapsulates the sampling limits and resolution limits for a given crystal
46 * and/or data set.
47 *
48 * @author Timothy D. Fenn
49 * @since 1.0
50 */
51 public class Resolution {
52
53 public final double sampling;
54 public final double resolution;
55 private final double inverseResSq;
56
57 /**
58 * Constructor for Resolution.
59 *
60 * @param resolution a double.
61 * @param sampling a double.
62 */
63 public Resolution(double resolution, double sampling) {
64 this.resolution = resolution;
65 this.inverseResSq = 1.0 / (resolution * resolution);
66 this.sampling = sampling;
67 }
68
69 /**
70 * Constructor for Resolution.
71 *
72 * @param resolution a double.
73 */
74 public Resolution(double resolution) {
75 this(resolution, 1.0 / 1.5);
76 }
77
78 /**
79 * checkProperties
80 *
81 * @param properties a {@link org.apache.commons.configuration2.CompositeConfiguration} object.
82 * @return a {@link ffx.crystal.Resolution} object.
83 */
84 public static Resolution checkProperties(CompositeConfiguration properties) {
85 double resolution = properties.getDouble("resolution", -1.0);
86 double sampling = properties.getDouble("sampling", 0.6);
87
88 if (resolution < 0.0) {
89 return null;
90 }
91
92 return new Resolution(resolution, sampling);
93 }
94
95 /**
96 * inInverseResSqRange
97 *
98 * @param res a double.
99 * @return a boolean.
100 */
101 public boolean inInverseResSqRange(double res) {
102 if (abs(res - this.inverseResSq) < 1e-8) {
103 return true;
104 } else {
105 return res < this.inverseResSq;
106 }
107 }
108
109 /**
110 * inResolutionRange
111 *
112 * @param res a double.
113 * @return a boolean.
114 */
115 public boolean inResolutionRange(double res) {
116 if (abs(res - this.resolution) < 1e-8) {
117 return true;
118 } else {
119 return res > this.resolution;
120 }
121 }
122
123 /**
124 * inverseResSqLimit
125 *
126 * @return a double.
127 */
128 public double inverseResSqLimit() {
129 return inverseResSq;
130 }
131
132 /**
133 * resolutionLimit
134 *
135 * @return a double.
136 */
137 public double resolutionLimit() {
138 return resolution;
139 }
140
141 /**
142 * samplingLimit
143 *
144 * @return a double.
145 */
146 public double samplingLimit() {
147 return sampling;
148 }
149 }