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.numerics.integrate;
39
40 /**
41 * A DataSet represents a set of points along a single dimension, and is able to be numerically
42 * integrated.
43 *
44 * @author Jacob M. Litman
45 */
46 public interface DataSet {
47
48 /**
49 * Separation between points along x; should be uniform.
50 *
51 * @return a double.
52 */
53 double binWidth();
54
55 /**
56 * Returns copy of the array of points f(x) to integrate (y-axis).
57 *
58 * @return an array of {@link double} objects.
59 */
60 double[] getAllFxPoints();
61
62 /**
63 * Point f(x) at index.
64 *
65 * @param index the index of the point to return.
66 * @return a double.
67 */
68 double getFxPoint(int index);
69
70 /**
71 * Returns copy of the array of points x (x-axis).
72 *
73 * @return an array of {@link double} objects.
74 */
75 double[] getX();
76
77 /**
78 * Does this data set have half-width start/end bins. Intended for OST, where the first and last
79 * bins are half the regular width.
80 *
81 * @return a boolean.
82 */
83 boolean halfWidthEnds();
84
85 /**
86 * Lower bound of the points along x.
87 *
88 * @return a double.
89 */
90 double lowerBound();
91
92 /**
93 * Number of points along x.
94 *
95 * @return the number of points.
96 */
97 int numPoints();
98
99 /**
100 * Upper bound of the points along x.
101 *
102 * @return a double.
103 */
104 double upperBound();
105 }