/* * 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.ext.jmol; import static org.testng.Assert.assertEquals; import static org.testng.Assert.assertTrue; import java.awt.Color; import java.util.HashMap; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; import org.testng.annotations.BeforeClass; import org.testng.annotations.Test; import jalview.datamodel.Alignment; import jalview.datamodel.AlignmentI; import jalview.datamodel.ColumnSelection; import jalview.datamodel.Sequence; import jalview.datamodel.SequenceI; import jalview.gui.AlignFrame; import jalview.gui.JvOptionPane; import jalview.gui.SequenceRenderer; import jalview.schemes.JalviewColourScheme; import jalview.structure.AtomSpecModel; import jalview.structure.StructureCommandI; import jalview.structure.StructureCommandsI; import jalview.structure.StructureMapping; import jalview.structure.StructureSelectionManager; public class JmolCommandsTest { @BeforeClass(alwaysRun = true) public void setUpJvOptionPane() { JvOptionPane.setInteractiveMode(false); JvOptionPane.setMockResponse(JvOptionPane.CANCEL_OPTION); } @Test(groups = { "Functional" }) public void testGetColourBySequenceCommands_hiddenColumns() { /* * load these sequences, coloured by Strand propensity, * with columns 2-4 hidden */ SequenceI seq1 = new Sequence("seq1", "MHRSQSSSGG"); SequenceI seq2 = new Sequence("seq2", "MVRSNGGSSS"); AlignmentI al = new Alignment(new SequenceI[] { seq1, seq2 }); AlignFrame af = new AlignFrame(al, 800, 500); af.changeColour_actionPerformed(JalviewColourScheme.Strand.toString()); ColumnSelection cs = new ColumnSelection(); cs.addElement(2); cs.addElement(3); cs.addElement(4); af.getViewport().setColumnSelection(cs); af.hideSelColumns_actionPerformed(null); SequenceRenderer sr = new SequenceRenderer(af.getViewport()); SequenceI[][] seqs = new SequenceI[][] { { seq1 }, { seq2 } }; String[] files = new String[] { "seq1.pdb", "seq2.pdb" }; StructureSelectionManager ssm = new StructureSelectionManager(); /* * map residues 1-10 to residues 21-30 (atoms 105-150) in structures */ HashMap map = new HashMap<>(); for (int pos = 1; pos <= seq1.getLength(); pos++) { map.put(pos, new int[] { 20 + pos, 5 * (20 + pos) }); } StructureMapping sm1 = new StructureMapping(seq1, "seq1.pdb", "pdb1", "A", map, null); ssm.addStructureMapping(sm1); StructureMapping sm2 = new StructureMapping(seq2, "seq2.pdb", "pdb2", "B", map, null); ssm.addStructureMapping(sm2); String[] commands = new JmolCommands().colourBySequence(ssm, files, seqs, sr, af.alignPanel); assertEquals(commands.length, 2); String chainACommand = commands[0]; // M colour is #82827d == (130, 130, 125) (see strand.html help page) assertTrue( chainACommand.contains("select 21:A/1.1;color[130,130,125]")); // first // one // H colour is #60609f == (96, 96, 159) assertTrue(chainACommand.contains(";select 22:A/1.1;color[96,96,159]")); // hidden columns are Gray (128, 128, 128) assertTrue(chainACommand .contains(";select 23-25:A/1.1;color[128,128,128]")); // S and G are both coloured #4949b6 == (73, 73, 182) assertTrue( chainACommand.contains(";select 26-30:A/1.1;color[73,73,182]")); String chainBCommand = commands[1]; // M colour is #82827d == (130, 130, 125) assertTrue( chainBCommand.contains("select 21:B/2.1;color[130,130,125]")); // V colour is #ffff00 == (255, 255, 0) assertTrue(chainBCommand.contains(";select 22:B/2.1;color[255,255,0]")); // hidden columns are Gray (128, 128, 128) assertTrue(chainBCommand .contains(";select 23-25:B/2.1;color[128,128,128]")); // S and G are both coloured #4949b6 == (73, 73, 182) assertTrue( chainBCommand.contains(";select 26-30:B/2.1;color[73,73,182]")); } @Test(groups = "Functional") public void testGetAtomSpec() { StructureCommandsI testee = new JmolCommands(); AtomSpecModel model = new AtomSpecModel(); assertEquals(testee.getAtomSpec(model, false), ""); model.addRange("1", 2, 4, "A"); assertEquals(testee.getAtomSpec(model, false), "2-4:A/1.1"); model.addRange("1", 8, 8, "A"); assertEquals(testee.getAtomSpec(model, false), "2-4:A/1.1|8:A/1.1"); model.addRange("1", 5, 7, "B"); assertEquals(testee.getAtomSpec(model, false), "2-4:A/1.1|8:A/1.1|5-7:B/1.1"); model.addRange("1", 3, 5, "A"); assertEquals(testee.getAtomSpec(model, false), "2-5:A/1.1|8:A/1.1|5-7:B/1.1"); model.addRange("2", 1, 4, "B"); assertEquals(testee.getAtomSpec(model, false), "2-5:A/1.1|8:A/1.1|5-7:B/1.1|1-4:B/2.1"); model.addRange("2", 5, 9, "C"); assertEquals(testee.getAtomSpec(model, false), "2-5:A/1.1|8:A/1.1|5-7:B/1.1|1-4:B/2.1|5-9:C/2.1"); model.addRange("1", 8, 10, "B"); assertEquals(testee.getAtomSpec(model, false), "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|5-9:C/2.1"); model.addRange("1", 8, 9, "B"); assertEquals(testee.getAtomSpec(model, false), "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|5-9:C/2.1"); model.addRange("2", 3, 10, "C"); // subsumes 5-9 assertEquals(testee.getAtomSpec(model, false), "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|3-10:C/2.1"); model.addRange("5", 25, 35, " "); assertEquals(testee.getAtomSpec(model, false), "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|3-10:C/2.1|25-35:/5.1"); } @Test(groups = { "Functional" }) public void testColourBySequence() { Map map = new LinkedHashMap<>(); JmolCommands.addAtomSpecRange(map, Color.blue, "1", 2, 5, "A"); JmolCommands.addAtomSpecRange(map, Color.blue, "1", 7, 7, "B"); JmolCommands.addAtomSpecRange(map, Color.blue, "1", 9, 23, "A"); JmolCommands.addAtomSpecRange(map, Color.blue, "2", 1, 1, "A"); JmolCommands.addAtomSpecRange(map, Color.blue, "2", 4, 7, "B"); JmolCommands.addAtomSpecRange(map, Color.yellow, "2", 8, 8, "A"); JmolCommands.addAtomSpecRange(map, Color.yellow, "2", 3, 5, "A"); JmolCommands.addAtomSpecRange(map, Color.red, "1", 3, 5, "A"); JmolCommands.addAtomSpecRange(map, Color.red, "1", 6, 9, "A"); // Colours should appear in the Jmol command in the order in which // they were added; within colour, by model, by chain, ranges in start order List commands = new JmolCommands() .colourBySequence(map); assertEquals(commands.size(), 1); String expected1 = "select 2-5:A/1.1|9-23:A/1.1|7:B/1.1|1:A/2.1|4-7:B/2.1;color[0,0,255]"; String expected2 = "select 3-5:A/2.1|8:A/2.1;color[255,255,0]"; String expected3 = "select 3-9:A/1.1;color[255,0,0]"; assertEquals(commands.get(0).getCommand(), expected1 + ";" + expected2 + ";" + expected3); } @Test(groups = { "Functional" }) public void testSuperposeStructures() { StructureCommandsI testee = new JmolCommands(); AtomSpecModel ref = new AtomSpecModel(); ref.addRange("1", 12, 14, "A"); ref.addRange("1", 18, 18, "B"); ref.addRange("1", 22, 23, "B"); AtomSpecModel toAlign = new AtomSpecModel(); toAlign.addRange("2", 15, 17, "B"); toAlign.addRange("2", 20, 21, "B"); toAlign.addRange("2", 22, 22, "C"); List command = testee.superposeStructures(ref, toAlign); assertEquals(command.size(), 1); String refSpec = "12-14:A/1.1|18:B/1.1|22-23:B/1.1"; String toAlignSpec = "15-17:B/2.1|20-21:B/2.1|22:C/2.1"; String expected = String.format( "compare {2.1} {1.1} SUBSET {(*.CA | *.P) and conformation=1} ATOMS {%s}{%s} ROTATE TRANSLATE ;select %s|%s;cartoons", toAlignSpec, refSpec, toAlignSpec, refSpec); assertEquals(command.get(0).getCommand(), expected); } @Test(groups = "Functional") public void testGetModelStartNo() { StructureCommandsI testee = new JmolCommands(); assertEquals(testee.getModelStartNo(), 1); } }