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.PrintWriter;
42 import java.io.Writer;
43
44 /**
45 * Write out the Histogram.
46 *
47 * @author Michael J. Schnieders
48 * @since 1.0
49 */
50 class HistogramWriter extends PrintWriter {
51
52 /** Private reference to the Histogram instance. */
53 private final Histogram histogram;
54
55 /**
56 * Constructor.
57 *
58 * @param histogram The Histogram instance.
59 * @param writer The Writer to use.
60 */
61 HistogramWriter(Histogram histogram, Writer writer) {
62 super(writer);
63 this.histogram = histogram;
64 }
65
66 /** Write the Histogram file. */
67 void writeHistogramFile() {
68 printf("Temperature %15.3f\n", histogram.temperature);
69 printf("Lambda-Mass %15.8e\n", histogram.thetaMass);
70 printf("Lambda-Friction %15.8e\n", histogram.thetaFriction);
71 printf("Bias-Mag %15.8e\n", histogram.getBiasMagnitude());
72 printf("Bias-Cutoff %15d\n", histogram.biasCutoff);
73 printf("Count-Interval %15d\n", histogram.countInterval);
74 printf("Lambda-Bins %15d\n", histogram.lambdaBins);
75 printf("dUdL-Bins %15d\n", histogram.dUdLBins);
76 printf("Min-dUdL %15.8e\n", histogram.mindUdL);
77 printf("dUdL-Bin-Width %15.8e\n", histogram.dUdLBinWidth);
78 printf("Meta-Dynamics %15b\n", histogram.metaDynamics);
79 for (int i = 0; i < histogram.lambdaBins; i++) {
80 printf("%g", histogram.getRecursionKernelValue(i, 0));
81 for (int j = 1; j < histogram.dUdLBins; j++) {
82 printf(" %g", histogram.getRecursionKernelValue(i, j));
83 }
84 println();
85 }
86 }
87 }