/* * 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.rbvi.chimera; import static org.testng.Assert.assertEquals; import static org.testng.Assert.assertTrue; 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.SequenceRenderer; import jalview.schemes.JalviewColourScheme; import jalview.structure.AtomSpecModel; import jalview.structure.StructureCommandsI; import jalview.structure.StructureMapping; import jalview.structure.StructureSelectionManager; import java.awt.Color; import java.util.HashMap; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; import org.testng.annotations.Test; public class ChimeraXCommandsTest { @Test(groups = { "Functional" }) public void testBuildColourCommands() { Map map = new LinkedHashMap<>(); ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 2, 5, "A"); ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 7, 7, "B"); ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 9, 23, "A"); ChimeraCommands.addAtomSpecRange(map, Color.blue, 1, 1, 1, "A"); ChimeraCommands.addAtomSpecRange(map, Color.blue, 1, 4, 7, "B"); ChimeraCommands.addAtomSpecRange(map, Color.yellow, 1, 8, 8, "A"); ChimeraCommands.addAtomSpecRange(map, Color.yellow, 1, 3, 5, "A"); ChimeraCommands.addAtomSpecRange(map, Color.red, 0, 3, 5, "A"); ChimeraCommands.addAtomSpecRange(map, Color.red, 0, 6, 9, "A"); // Colours should appear in the Chimera command in the order in which // they were added; within colour, by model, by chain, ranges in start order String command = new ChimeraXCommands().buildColourCommands(map).get(0); assertEquals( command, "color #0/A:2-5,9-23/B:7|#1/A:1/B:4-7 #0000ff; color #1/A:3-5,8 #ffff00; color #0/A:3-9 #ff0000"); } @Test(groups = { "Functional" }) public void testBuildSetAttributeCommands() { /* * make a map of { featureType, {featureValue, {residue range specification } } } */ Map> featuresMap = new LinkedHashMap<>(); Map featureValues = new HashMap<>(); /* * start with just one feature/value... */ featuresMap.put("chain", featureValues); ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 8, 20, "A"); ChimeraXCommands commandGenerator = new ChimeraXCommands(); List commands = commandGenerator .buildSetAttributeCommands(featuresMap); assertEquals(1, commands.size()); /* * feature name gets a jv_ namespace prefix * feature value is quoted in case it contains spaces */ assertEquals(commands.get(0), "setattr #0/A:8-20 res jv_chain 'X' create true"); // add same feature value, overlapping range ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 3, 9, "A"); // same feature value, contiguous range ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 21, 25, "A"); commands = commandGenerator.buildSetAttributeCommands(featuresMap); assertEquals(1, commands.size()); assertEquals(commands.get(0), "setattr #0/A:3-25 res jv_chain 'X' create true"); // same feature value and model, different chain ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 21, 25, "B"); // same feature value and chain, different model ChimeraCommands.addAtomSpecRange(featureValues, "X", 1, 26, 30, "A"); commands = commandGenerator.buildSetAttributeCommands(featuresMap); assertEquals(1, commands.size()); assertEquals(commands.get(0), "setattr #0/A:3-25/B:21-25|#1/A:26-30 res jv_chain 'X' create true"); // same feature, different value ChimeraCommands.addAtomSpecRange(featureValues, "Y", 0, 40, 50, "A"); commands = commandGenerator.buildSetAttributeCommands(featuresMap); assertEquals(2, commands.size()); // commands are ordered by feature type but not by value // so use contains to test for the expected command: assertTrue(commands .contains( "setattr #0/A:3-25/B:21-25|#1/A:26-30 res jv_chain 'X' create true")); assertTrue(commands .contains("setattr #0/A:40-50 res jv_chain 'Y' create true")); featuresMap.clear(); featureValues.clear(); featuresMap.put("side-chain binding!", featureValues); ChimeraCommands.addAtomSpecRange(featureValues, "metal 'ion!", 0, 7, 15, "A"); // feature names are sanitised to change non-alphanumeric to underscore // feature values are sanitised to encode single quote characters commands = commandGenerator.buildSetAttributeCommands(featuresMap); assertTrue(commands.contains( "setattr #0/A:7-15 res jv_side_chain_binding_ 'metal 'ion!' create true")); } @Test(groups = { "Functional" }) public void testColourBySequence_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 ChimeraXCommands() .colourBySequence(ssm, files, seqs, sr, af.alignPanel); assertEquals(1, commands.length); String theCommand = commands[0]; // M colour is #82827d (see strand.html help page) assertTrue(theCommand.contains("color #0/A:21|#1/B:21 #82827d"));// #0:21.A|#1:21.B")); // H colour is #60609f assertTrue(theCommand.contains("color #0/A:22 #60609f")); // V colour is #ffff00 assertTrue(theCommand.contains("color #1/B:22 #ffff00")); // hidden columns are Gray (128, 128, 128) assertTrue(theCommand.contains("color #0/A:23-25|#1/B:23-25")); // S and G are both coloured #4949b6 assertTrue(theCommand.contains("color #0/A:26-30|#1/B:26-30")); } @Test(groups = { "Functional" }) public void testSuperposeStructures() { StructureCommandsI testee = new ChimeraXCommands(); 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"); String command = testee.superposeStructures(ref, toAlign); String refSpec = "#1/A:12-14/B:18,22-23"; String toAlignSpec = "#2/B:15-17,20-21/C:22"; String expected = String.format( "align %s %s;~display all; chain @CA|P; ribbon %s|%s; focus", refSpec, toAlignSpec, refSpec, toAlignSpec); assertEquals(command, expected); } }