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.crystal;
39
40 import org.apache.commons.configuration2.CompositeConfiguration;
41
42 import static org.apache.commons.math3.util.FastMath.abs;
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 /**
54 * The sampling limit for the data set.
55 */
56 public final double sampling;
57 /**
58 * The resolution of the data set.
59 */
60 public final double resolution;
61 /**
62 * The inverse resolution squared of the data set.
63 */
64 private final double inverseResSq;
65
66 /**
67 * Constructor for Resolution.
68 *
69 * @param resolution a double.
70 * @param sampling a double.
71 */
72 public Resolution(double resolution, double sampling) {
73 this.resolution = resolution;
74 this.inverseResSq = 1.0 / (resolution * resolution);
75 this.sampling = sampling;
76 }
77
78 /**
79 * Constructor for Resolution.
80 *
81 * @param resolution a double.
82 */
83 public Resolution(double resolution) {
84 this(resolution, 1.0 / 1.5);
85 }
86
87 /**
88 * checkProperties
89 *
90 * @param properties a {@link org.apache.commons.configuration2.CompositeConfiguration} object.
91 * @return a {@link ffx.crystal.Resolution} object.
92 */
93 public static Resolution checkProperties(CompositeConfiguration properties) {
94 double resolution = properties.getDouble("resolution", -1.0);
95 double sampling = properties.getDouble("sampling", 0.6);
96
97 if (resolution < 0.0) {
98 return null;
99 }
100
101 return new Resolution(resolution, sampling);
102 }
103
104 /**
105 * inInverseResSqRange
106 *
107 * @param res a double.
108 * @return a boolean.
109 */
110 public boolean inInverseResSqRange(double res) {
111 if (abs(res - this.inverseResSq) < 1e-8) {
112 return true;
113 } else {
114 return res < this.inverseResSq;
115 }
116 }
117
118 /**
119 * inResolutionRange
120 *
121 * @param res a double.
122 * @return a boolean.
123 */
124 public boolean inResolutionRange(double res) {
125 if (abs(res - this.resolution) < 1e-8) {
126 return true;
127 } else {
128 return res > this.resolution;
129 }
130 }
131
132 /**
133 * inverseResSqLimit
134 *
135 * @return a double.
136 */
137 public double inverseResSqLimit() {
138 return inverseResSq;
139 }
140
141 /**
142 * resolutionLimit
143 *
144 * @return a double.
145 */
146 public double resolutionLimit() {
147 return resolution;
148 }
149
150 /**
151 * samplingLimit
152 *
153 * @return a double.
154 */
155 public double samplingLimit() {
156 return sampling;
157 }
158 }