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 current value of Lambda, its velocity and the number of counts. 46 * 47 * @author Michael J. Schnieders 48 * @since 1.0 49 */ 50 class LambdaWriter extends PrintWriter { 51 52 /** Private reference to the OST instance. */ 53 private final OrthogonalSpaceTempering orthogonalSpaceTempering; 54 55 /** 56 * Constructor. 57 * 58 * @param orthogonalSpaceTempering The parent OrthogonalSpaceTempering instance. 59 * @param writer The Writer to use. 60 */ 61 LambdaWriter(OrthogonalSpaceTempering orthogonalSpaceTempering, Writer writer) { 62 super(writer); 63 this.orthogonalSpaceTempering = orthogonalSpaceTempering; 64 } 65 66 /** Write the Lambda restart file. */ 67 void writeLambdaFile() { 68 Histogram histogram = orthogonalSpaceTempering.getHistogram(); 69 printf("Lambda %15.8f\n", orthogonalSpaceTempering.lambda); 70 printf("Lambda-Velocity %15.8e\n", histogram.halfThetaVelocity); 71 printf("Steps-Taken %15d\n", orthogonalSpaceTempering.energyCount); 72 printf("Histogram %15d\n", orthogonalSpaceTempering.getHistogram().getHistogramIndex()); 73 } 74 }