/* * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$) * Copyright (C) $$Year-Rel$$ The Jalview Authors * * This file is part of Jalview. * * Jalview is free software: you can redistribute it and/or * modify it under the terms of the GNU General Public License * as published by the Free Software Foundation, either version 3 * of the License, or (at your option) any later version. * * Jalview is distributed in the hope that it will be useful, but * WITHOUT ANY WARRANTY; without even the implied warranty * of MERCHANTABILITY or FITNESS FOR A PARTICULAR * PURPOSE. See the GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with Jalview. If not, see . * The Jalview Authors are detailed in the 'AUTHORS' file. */ package jalview.structures.models; import static org.testng.AssertJUnit.assertEquals; import static org.testng.AssertJUnit.assertFalse; import static org.testng.AssertJUnit.assertTrue; import jalview.api.AlignmentViewPanel; import jalview.api.FeatureRenderer; import jalview.api.SequenceRenderer; import jalview.datamodel.Alignment; import jalview.datamodel.AlignmentI; import jalview.datamodel.ColumnSelection; import jalview.datamodel.PDBEntry; import jalview.datamodel.PDBEntry.Type; import jalview.datamodel.Sequence; import jalview.datamodel.SequenceI; import jalview.gui.JvOptionPane; import jalview.io.DataSourceType; import jalview.schemes.ColourSchemeI; import jalview.structure.AtomSpec; import jalview.structure.StructureMappingcommandSet; import jalview.structure.StructureSelectionManager; import jalview.structures.models.AAStructureBindingModel.SuperposeData; import java.awt.Color; import java.util.Arrays; import java.util.BitSet; import java.util.List; import org.testng.annotations.BeforeClass; import org.testng.annotations.BeforeMethod; import org.testng.annotations.Test; /** * Unit tests for non-abstract methods of abstract base class * * @author gmcarstairs * */ public class AAStructureBindingModelTest { @BeforeClass(alwaysRun = true) public void setUpJvOptionPane() { JvOptionPane.setInteractiveMode(false); JvOptionPane.setMockResponse(JvOptionPane.CANCEL_OPTION); } /* * Scenario: Jalview has 4 sequences, corresponding to 1YCS (chains A and B), 3A6S|B, 1OOT|A */ private static final String PDB_1 = "HEADER COMPLEX (ANTI-ONCOGENE/ANKYRIN REPEATS) 30-SEP-96 1YCS \n" + "ATOM 2 CA VAL A 97 24.134 4.926 45.821 1.00 47.43 C \n" + "ATOM 9 CA PRO A 98 25.135 8.584 46.217 1.00 41.60 C \n" + "ATOM 16 CA SER A 99 28.243 9.596 44.271 1.00 39.63 C \n" + "ATOM 22 CA GLN A 100 31.488 10.133 46.156 1.00 35.60 C \n" // artificial jump in residue numbering to prove it is correctly // mapped: + "ATOM 31 CA LYS A 102 33.323 11.587 43.115 1.00 41.69 C \n" + "ATOM 1857 CA GLU B 374 9.193 -16.005 95.870 1.00 54.22 C \n" + "ATOM 1866 CA ILE B 375 7.101 -14.921 92.847 1.00 46.82 C \n" + "ATOM 1874 CA VAL B 376 10.251 -13.625 91.155 1.00 47.80 C \n" + "ATOM 1881 CA LYS B 377 11.767 -17.068 91.763 1.00 50.21 C \n" + "ATOM 1890 CA PHE B 378 8.665 -18.948 90.632 1.00 44.85 C \n"; private static final String PDB_2 = "HEADER HYDROLASE 09-SEP-09 3A6S \n" + "ATOM 2 CA MET B 1 15.366 -11.648 24.854 1.00 32.05 C \n" + "ATOM 10 CA LYS B 2 16.846 -9.215 22.340 1.00 25.68 C \n" + "ATOM 19 CA LYS B 3 15.412 -6.335 20.343 1.00 19.42 C \n" + "ATOM 28 CA LEU B 4 15.629 -5.719 16.616 1.00 15.49 C \n" + "ATOM 36 CA GLN B 5 14.412 -2.295 15.567 1.00 12.19 C \n"; private static final String PDB_3 = "HEADER STRUCTURAL GENOMICS 04-MAR-03 1OOT \n" + "ATOM 2 CA SER A 7 29.427 3.330 -6.578 1.00 32.50 C \n" + "ATOM 8 CA PRO A 8 29.975 3.340 -2.797 1.00 17.62 C \n" + "ATOM 16 CA ALYS A 9 26.958 3.024 -0.410 0.50 8.78 C \n" + "ATOM 33 CA ALA A 10 26.790 4.320 3.172 1.00 11.98 C \n" + "ATOM 39 CA AVAL A 12 24.424 3.853 6.106 0.50 13.83 C \n"; AAStructureBindingModel testee; AlignmentI al = null; /** * Set up test conditions with three aligned sequences, */ @BeforeMethod(alwaysRun = true) public void setUp() { SequenceI seq1a = new Sequence("1YCS|A", "-VPSQK"); SequenceI seq1b = new Sequence("1YCS|B", "EIVKF-"); SequenceI seq2 = new Sequence("3A6S", "MK-KLQ"); SequenceI seq3 = new Sequence("1OOT", "SPK-AV"); al = new Alignment(new SequenceI[] { seq1a, seq1b, seq2, seq3 }); al.setDataset(null); /* * give pdb files the name generated by Jalview for PASTE source */ PDBEntry[] pdbFiles = new PDBEntry[3]; pdbFiles[0] = new PDBEntry("1YCS", "A", Type.PDB, "INLINE1YCS"); pdbFiles[1] = new PDBEntry("3A6S", "B", Type.PDB, "INLINE3A6S"); pdbFiles[2] = new PDBEntry("1OOT", "A", Type.PDB, "INLINE1OOT"); SequenceI[][] seqs = new SequenceI[3][]; seqs[0] = new SequenceI[] { seq1a, seq1b }; seqs[1] = new SequenceI[] { seq2 }; seqs[2] = new SequenceI[] { seq3 }; StructureSelectionManager ssm = new StructureSelectionManager(); ssm.setMapping(new SequenceI[] { seq1a, seq1b }, null, PDB_1, DataSourceType.PASTE); ssm.setMapping(new SequenceI[] { seq2 }, null, PDB_2, DataSourceType.PASTE); ssm.setMapping(new SequenceI[] { seq3 }, null, PDB_3, DataSourceType.PASTE); testee = new AAStructureBindingModel(ssm, pdbFiles, seqs, null) { @Override public String[] getPdbFile() { return new String[] { "INLINE1YCS", "INLINE3A6S", "INLINE1OOT" }; } @Override public void updateColours(Object source) { } @Override public void releaseReferences(Object svl) { } @Override public void highlightAtoms(List atoms) { } @Override public List getChainNames() { return null; } @Override public void setJalviewColourScheme(ColourSchemeI cs) { } @Override public String superposeStructures(AlignmentI[] als, int[] alm, ColumnSelection[] alc) { return null; } @Override public void setBackgroundColour(Color col) { } @Override protected StructureMappingcommandSet[] getColourBySequenceCommands( String[] files, SequenceRenderer sr, FeatureRenderer fr, AlignmentI alignment) { return null; } @Override public FeatureRenderer getFeatureRenderer(AlignmentViewPanel alignment) { return null; } @Override public SequenceRenderer getSequenceRenderer( AlignmentViewPanel alignment) { return null; } @Override protected void colourBySequence( StructureMappingcommandSet[] colourBySequenceCommands) { } @Override public void colourByChain() { } @Override public void colourByCharge() { } }; } /** * Verify that the method determines that columns 2, 5 and 6 of the alignment * are alignable in structure */ @Test(groups = { "Functional" }) public void testFindSuperposableResidues() { /* * create a data bean to hold data per structure file */ SuperposeData[] structs = new SuperposeData[testee.getPdbFile().length]; for (int i = 0; i < structs.length; i++) { structs[i] = testee.new SuperposeData(al.getWidth()); } /* * initialise BitSet of 'superposable columns' to true (would be false for * hidden columns) */ BitSet matched = new BitSet(); for (int i = 0; i < al.getWidth(); i++) { matched.set(i); } int refStructure = testee .findSuperposableResidues(al, matched, structs); assertEquals(0, refStructure); /* * only ungapped, structure-mapped columns are superposable */ assertFalse(matched.get(0)); // gap in first sequence assertTrue(matched.get(1)); assertFalse(matched.get(2)); // gap in third sequence assertFalse(matched.get(3)); // gap in fourth sequence assertTrue(matched.get(4)); assertTrue(matched.get(5)); // gap in second sequence assertEquals("1YCS", structs[0].pdbId); assertEquals("3A6S", structs[1].pdbId); assertEquals("1OOT", structs[2].pdbId); assertEquals("A", structs[0].chain); // ? struct has chains A _and_ B assertEquals("B", structs[1].chain); assertEquals("A", structs[2].chain); // the 0's for unsuperposable positions propagate down the columns: assertEquals("[0, 97, 98, 99, 100, 102]", Arrays.toString(structs[0].pdbResNo)); assertEquals("[0, 2, 0, 3, 4, 5]", Arrays.toString(structs[1].pdbResNo)); assertEquals("[0, 8, 0, 0, 10, 12]", Arrays.toString(structs[2].pdbResNo)); } @Test(groups = { "Functional" }) public void testFindSuperposableResidues_hiddenColumn() { SuperposeData[] structs = new SuperposeData[al.getHeight()]; for (int i = 0; i < structs.length; i++) { structs[i] = testee.new SuperposeData(al.getWidth()); } /* * initialise BitSet of 'superposable columns' to true (would be false for * hidden columns) */ BitSet matched = new BitSet(); for (int i = 0; i < al.getWidth(); i++) { matched.set(i); } // treat column 5 of the alignment as hidden matched.clear(4); int refStructure = testee .findSuperposableResidues(al, matched, structs); assertEquals(0, refStructure); // only ungapped, structure-mapped columns are not superposable assertFalse(matched.get(0)); assertTrue(matched.get(1)); assertFalse(matched.get(2)); assertFalse(matched.get(3)); assertFalse(matched.get(4)); // superposable, but hidden, column assertTrue(matched.get(5)); } public FeatureRenderer getFeatureRenderer(AlignmentViewPanel alignment) { return null; } public SequenceRenderer getSequenceRenderer(AlignmentViewPanel alignment) { return null; } }