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.algorithms.optimize.anneal;
39
40 /**
41 * Temperature schedule for simulated annealing
42 *
43 * @author Jacob M. Litman
44 * @author Michael J. Schnieders
45 * @since 1.0
46 */
47 public interface AnnealingSchedule {
48
49 /**
50 * Gets the starting temperature.
51 *
52 * @return Starting temperature in Kelvin.
53 */
54 double getHighTemp();
55
56 /**
57 * Gets the final temperature.
58 *
59 * @return Final temperature in Kelvin.
60 */
61 double getLowTemp();
62
63 /**
64 * Gets the number of annealing windows (including repeat windows).
65 *
66 * @return Number of annealing windows.
67 */
68 int getNumWindows();
69
70 /**
71 * Get the temperature for annealing step i.
72 *
73 * @param i An annealing step [0-nWindows)
74 * @return Associated temperature.
75 */
76 double getTemperature(int i);
77
78 /**
79 * Get all temperatures this schedule specifies.
80 *
81 * @return An array of temperatures specified.
82 */
83 double[] getTemperatures();
84
85 /**
86 * Returns the longest window to be used (normalized to the number of MD steps in a "regular"
87 * window).
88 *
89 * @return Maximum normalized window length.
90 */
91 double maxWindowLength();
92
93 /**
94 * Returns the shortest window to be used (normalized to the number of MD steps in a "regular"
95 * window).
96 *
97 * @return Minimum normalized window length.
98 */
99 double minWindowLength();
100
101 /**
102 * Returns the sum of window lengths to be used (normalized to the number of MD steps in a
103 * "regular" window).
104 *
105 * @return Total normalized window length.
106 */
107 double totalWindowLength();
108
109 /**
110 * Get the relative size of a window (normalized to the number of MD steps in a "regular" window).
111 *
112 * @param window Window to check.
113 * @return Normalized length of the window.
114 */
115 double windowLength(int window);
116 }