/* * 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.api.AlignmentViewPanel; import jalview.api.FeatureRenderer; import jalview.datamodel.Alignment; import jalview.datamodel.AlignmentI; import jalview.datamodel.ColumnSelection; import jalview.datamodel.HiddenColumns; import jalview.datamodel.Sequence; import jalview.datamodel.SequenceI; import jalview.gui.AlignFrame; import jalview.gui.JvOptionPane; import jalview.gui.SequenceRenderer; import jalview.schemes.ColourSchemeI; import jalview.schemes.JalviewColourScheme; import jalview.structure.AtomSpec; import jalview.structure.StructureMapping; import jalview.structure.StructureMappingcommandSet; import jalview.structure.StructureSelectionManager; import jalview.structures.models.AAStructureBindingModel; 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 junit.extensions.PA; public class ChimeraCommandsTest { private SequenceRenderer sr; private AAStructureBindingModel mockBinding = new AAStructureBindingModel( null, null) { @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[] alignments, int[] structureIndices, HiddenColumns[] hiddenCols) { return null; } @Override public void setBackgroundColour(Color col) { } @Override protected StructureMappingcommandSet[] getColourBySequenceCommands( String[] files, AlignmentViewPanel avp) { return null; } @Override public jalview.api.SequenceRenderer getSequenceRenderer( AlignmentViewPanel alignment) { return sr; } @Override protected void colourBySequence( StructureMappingcommandSet[] colourBySequenceCommands) { } @Override public void colourByChain() { } @Override public void colourByCharge() { } @Override public FeatureRenderer getFeatureRenderer(AlignmentViewPanel alignment) { return null; } @Override public String[] getStructureFiles() { return null; } @Override public String getModelSpec(int model) { return "#" + String.valueOf(model); } }; @BeforeClass(alwaysRun = true) public void setUpJvOptionPane() { JvOptionPane.setInteractiveMode(false); JvOptionPane.setMockResponse(JvOptionPane.CANCEL_OPTION); } @Test(groups = { "Functional" }) public void testBuildColourCommands() { Map map = new LinkedHashMap<>(); ChimeraCommands.addColourRange(map, Color.blue, 0, 2, 5, "A"); ChimeraCommands.addColourRange(map, Color.blue, 0, 7, 7, "B"); ChimeraCommands.addColourRange(map, Color.blue, 0, 9, 23, "A"); ChimeraCommands.addColourRange(map, Color.blue, 1, 1, 1, "A"); ChimeraCommands.addColourRange(map, Color.blue, 1, 4, 7, "B"); ChimeraCommands.addColourRange(map, Color.yellow, 1, 8, 8, "A"); ChimeraCommands.addColourRange(map, Color.yellow, 1, 3, 5, "A"); ChimeraCommands.addColourRange(map, Color.red, 0, 3, 5, "A"); ChimeraCommands.addColourRange(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 // all prefixed with #808080 to colour hidden regions (if shown) gray String command = ChimeraCommands.buildColourCommands(map, mockBinding) .get(0); assertEquals( command, "color #808080; color #0000ff #0:2-5.A,9-23.A,7.B|#1:1.A,4-7.B; color #ffff00 #1:3-5.A,8.A; color #ff0000 #0:3-9.A"); } @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.addColourRange(featureValues, "X", 0, 8, 20, "A"); List commands = ChimeraCommands .buildSetAttributeCommands(featuresMap, mockBinding); 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 r jv_chain 'X' #0:8-20.A"); // add same feature value, overlapping range ChimeraCommands.addColourRange(featureValues, "X", 0, 3, 9, "A"); // same feature value, contiguous range ChimeraCommands.addColourRange(featureValues, "X", 0, 21, 25, "A"); commands = ChimeraCommands.buildSetAttributeCommands(featuresMap, mockBinding); assertEquals(1, commands.size()); assertEquals(commands.get(0), "setattr r jv_chain 'X' #0:3-25.A"); // same feature value and model, different chain ChimeraCommands.addColourRange(featureValues, "X", 0, 21, 25, "B"); // same feature value and chain, different model ChimeraCommands.addColourRange(featureValues, "X", 1, 26, 30, "A"); commands = ChimeraCommands.buildSetAttributeCommands(featuresMap, mockBinding); assertEquals(1, commands.size()); assertEquals(commands.get(0), "setattr r jv_chain 'X' #0:3-25.A,21-25.B|#1:26-30.A"); // same feature, different value ChimeraCommands.addColourRange(featureValues, "Y", 0, 40, 50, "A"); commands = ChimeraCommands.buildSetAttributeCommands(featuresMap, mockBinding); 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 r jv_chain 'X' #0:3-25.A,21-25.B|#1:26-30.A")); assertTrue(commands.contains("setattr r jv_chain 'Y' #0:40-50.A")); featuresMap.clear(); featureValues.clear(); featuresMap.put("side-chain binding!", featureValues); ChimeraCommands.addColourRange(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 = ChimeraCommands.buildSetAttributeCommands(featuresMap, mockBinding); assertTrue(commands .contains("setattr r jv_side_chain_binding_ 'metal 'ion!' #0:7-15.A")); } /** * Tests for the method that prefixes and sanitises a feature name so it can * be used as a valid, namespaced attribute name in Chimera */ @Test(groups = { "Functional" }) public void testMakeAttributeName() { assertEquals(ChimeraCommands.makeAttributeName(null), "jv_"); assertEquals(ChimeraCommands.makeAttributeName(""), "jv_"); assertEquals(ChimeraCommands.makeAttributeName("helix"), "jv_helix"); assertEquals(ChimeraCommands.makeAttributeName("Hello World 24"), "jv_Hello_World_24"); assertEquals( ChimeraCommands.makeAttributeName("!this is-a_very*{odd(name"), "jv__this_is_a_very__odd_name"); // name ending in color gets underscore appended assertEquals(ChimeraCommands.makeAttributeName("helixColor"), "jv_helixColor_"); } @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); 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); /* * put data into the mock binding object */ PA.setValue(mockBinding, "ssm", ssm); PA.setValue(mockBinding, "sequence", seqs); StructureMappingcommandSet[] commands = ChimeraCommands .getColourBySequenceCommand(files, af.alignPanel, mockBinding); assertEquals(1, commands.length); assertEquals(1, commands[0].commands.length); String theCommand = commands[0].commands[0]; // M colour is #82827d (see strand.html help page) assertTrue(theCommand.contains("color #82827d #0:21.A|#1:21.B")); // H colour is #60609f assertTrue(theCommand.contains("color #60609f #0:22.A")); // V colour is #ffff00 assertTrue(theCommand.contains("color #ffff00 #1:22.B")); // hidden columns are Gray (128, 128, 128) assertTrue(theCommand.contains("color #808080 #0:23-25.A|#1:23-25.B")); // S and G are both coloured #4949b6 assertTrue(theCommand.contains("color #4949b6 #0:26-30.A|#1:26-30.B")); } @Test(groups = "Functional") public void testGetAtomSpec() { AtomSpecModel model = new AtomSpecModel(); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), ""); model.addRange(1, 2, 4, "A"); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#1:2-4.A"); model.addRange(1, 8, 8, "A"); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#1:2-4.A,8.A"); model.addRange(1, 5, 7, "B"); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#1:2-4.A,8.A,5-7.B"); model.addRange(1, 3, 5, "A"); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#1:2-5.A,8.A,5-7.B"); model.addRange(0, 1, 4, "B"); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#0:1-4.B|#1:2-5.A,8.A,5-7.B"); model.addRange(0, 5, 9, "C"); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#0:1-4.B,5-9.C|#1:2-5.A,8.A,5-7.B"); model.addRange(1, 8, 10, "B"); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#0:1-4.B,5-9.C|#1:2-5.A,8.A,5-10.B"); model.addRange(1, 8, 9, "B"); assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#0:1-4.B,5-9.C|#1:2-5.A,8.A,5-10.B"); model.addRange(0, 3, 10, "C"); // subsumes 5-9 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#0:1-4.B,3-10.C|#1:2-5.A,8.A,5-10.B"); model.addRange(5, 25, 35, " "); // empty chain code - e.g. from homology // modelling assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "#0:1-4.B,3-10.C|#1:2-5.A,8.A,5-10.B|#5:25-35."); } }