1 // ******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2023.
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.thermodynamics;
39
40 import ffx.algorithms.thermodynamics.OrthogonalSpaceTempering.Histogram;
41 import java.io.BufferedReader;
42 import java.io.Reader;
43 import java.util.logging.Level;
44 import java.util.logging.Logger;
45
46 /**
47 * Read in the current value of Lambda, its velocity and the number of counts.
48 *
49 * @author Michael J. Schnieders
50 * @since 1.0
51 */
52 public class LambdaReader extends BufferedReader {
53
54 private static final Logger logger = Logger.getLogger(LambdaReader.class.getName());
55 private double lambda;
56 private double halfThetaVel;
57 private int nSteps = 0;
58 private int histogramIndex = 0;
59 private boolean resetEnergyCount = false;
60
61 /**
62 * Constructor.
63 *
64 * @param reader The Reader to use.
65 */
66 public LambdaReader(Reader reader) {
67 super(reader);
68 }
69
70 /**
71 * Get the index of the histogram associated with this lambda file.
72 *
73 * @return Associated histogram index.
74 */
75 public int getHistogramIndex() {
76 return histogramIndex;
77 }
78
79 /**
80 * Read the Lambda restart file.
81 *
82 * @param resetEnergyCount Flag to indicate if the energy count should be read in.
83 */
84 public void readLambdaFile(boolean resetEnergyCount) {
85 this.resetEnergyCount = resetEnergyCount;
86 try {
87 lambda = Double.parseDouble(readLine().split(" +")[1]);
88 halfThetaVel = Double.parseDouble(readLine().split(" +")[1]);
89 for (int i = 0; i < 2; i++) {
90 String line = readLine();
91 if (line == null) {
92 break;
93 }
94 if (line.startsWith("Steps-Taken")) {
95 nSteps = Integer.parseInt(line.split(" +")[1]);
96 } else if (line.startsWith("Histogram")) {
97 histogramIndex = Integer.parseInt(line.split(" +")[1]);
98 }
99 }
100 } catch (Exception e) {
101 String message = " Invalid OST Lambda file.";
102 logger.log(Level.SEVERE, message, e);
103 }
104 }
105
106 void setVariables(OrthogonalSpaceTempering ost) {
107 ost.setLambda(lambda);
108 Histogram histogram = ost.getHistogram();
109 histogram.setHalfThetaVelocity(halfThetaVel);
110 if (!resetEnergyCount && nSteps > 0) {
111 ost.setEnergyCount(nSteps);
112 }
113 }
114 }