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.potential.groovy; 39 40 import static org.junit.Assert.assertEquals; 41 import static org.junit.Assert.assertNotNull; 42 43 import ffx.potential.utils.PotentialTest; 44 import org.junit.Test; 45 46 /** Test the Cart2Frac script. */ 47 public class MoveIntoUnitCellTest extends PotentialTest { 48 49 @Test 50 public void testMoveIntoUnitCell() { 51 // Set-up the input arguments for the MoveIntoUnitCell script. 52 String filepath = getResourcePath("watertiny.xyz"); 53 String[] args = {filepath}; 54 binding.setVariable("args", args); 55 binding.setVariable("baseDir", registerTemporaryDirectory().toFile()); 56 57 // Contruct and evaluate the MoveIntoUnitCell script. 58 MoveIntoUnitCell moveIntoUnitCell = new MoveIntoUnitCell(binding).run(); 59 potentialScript = moveIntoUnitCell; 60 61 // Pull out the Cart2Frac results to check. 62 double[][] origCoordinates = moveIntoUnitCell.origCoordinates; 63 assertNotNull(origCoordinates); 64 assertEquals(81, origCoordinates.length); 65 double tolerance = 1.0e-6; 66 assertEquals(-0.382446, origCoordinates[6][0], tolerance); 67 assertEquals(1.447602, origCoordinates[6][1], tolerance); 68 assertEquals(-0.456106, origCoordinates[6][2], tolerance); 69 70 double[][] unitCellCoordinates = moveIntoUnitCell.unitCellCoordinates; 71 assertNotNull(unitCellCoordinates); 72 assertEquals(81, unitCellCoordinates.length); 73 assertEquals(8.93905400, unitCellCoordinates[6][0], tolerance); 74 assertEquals(1.44760200, unitCellCoordinates[6][1], tolerance); 75 assertEquals(8.86539400, unitCellCoordinates[6][2], tolerance); 76 } 77 78 @Test 79 public void testMoveIntoUnitCellHelp() { 80 // Set-up the input arguments for the MoveIntoUnitCell script. 81 String[] args = {"-h"}; 82 binding.setVariable("args", args); 83 84 // Contruct and evaluate the MoveIntoUnitCell script. 85 MoveIntoUnitCell moveIntoUnitCell = new MoveIntoUnitCell(binding).run(); 86 potentialScript = moveIntoUnitCell; 87 } 88 }