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.groovy; 39 40 import ffx.algorithms.misc.AlgorithmsTest; 41 import ffx.numerics.estimator.MultistateBennettAcceptanceRatio; 42 import org.junit.Assert; 43 import org.junit.Test; 44 45 46 public class MBARFilesTest extends AlgorithmsTest { 47 48 /** 49 * Tests MBAR groovy script that reads in MBAR files. 50 */ 51 @Test 52 public void testMBARFiles() { 53 if (!ffxOpenMM) { 54 return; 55 } 56 String filepath = getResourcePath("testBar/mbarFiles"); 57 String[] args = {"--seed", "zeros", "--nb", "0", "--bar", filepath}; 58 binding.setVariable("args", args); 59 60 //MBAR mbar = new MBAR(binding).run(); 61 //Assert.assertNotNull(mbar); 62 63 // Check the results 64 //MultistateBennettAcceptanceRatio mbarEstimator = mbar.mbar; 65 //Assert.assertNotNull(mbarEstimator); 66 67 //double sum = mbarEstimator.getFreeEnergy(); 68 //Assert.assertEquals(71.8016, sum, 1e-2); 69 } 70 }