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.estimator;
39
40 /**
41 * The StatisticalEstimator interface defines a free energy estimator in the most generic sense.
42 * Implementations should generally perform their estimation when constructed.
43 *
44 * @author Michael J. Schnieders
45 * @author Jacob M. Litman
46 * @since 1.0
47 */
48 public interface StatisticalEstimator {
49
50 /**
51 * Gets the free energy change per bin/window.
52 *
53 * @return Individual bin/window free energy changes.
54 */
55 double[] getBinEnergies();
56
57 /**
58 * Gets the uncertainty in free energy associated with each bin/window.
59 *
60 * @return Individual bin/window uncertainties.
61 */
62 double[] getBinUncertainties();
63
64 /**
65 * Returns the estimated free energy (usually in kcal/mol).
66 *
67 * @return Free energy estimate.
68 */
69 double getFreeEnergy();
70
71 /**
72 * Returns the uncertainty in the free energy estimate.
73 *
74 * @return Uncertainty in the free energy estimate.
75 */
76 double getUncertainty();
77
78 /**
79 * Returns the number of windows (BAR, etc), bins (WHAM, etc), or other sub-values used to compute
80 * free energy.
81 *
82 * @return Total number of sub-values used to compute free energy.
83 */
84 int numberOfBins();
85
86 /**
87 * Gets the enthalpy per bin/window.
88 *
89 * @return Individual bin/window enthalpy.
90 */
91 double[] getBinEnthalpies();
92 }