/* * 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 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.structure.AtomSpecModel; import jalview.structure.StructureCommand; import jalview.structure.StructureCommandI; import jalview.structure.StructureCommandsI.AtomSpecType; public class ChimeraXCommandsTest { private ChimeraXCommands testee; @BeforeClass(alwaysRun = true) public void setUp() { testee = new ChimeraXCommands(); } @Test(groups = { "Functional" }) public void testColourByCharge() { List cmd = testee.colourByCharge(); assertEquals(cmd.size(), 1); assertEquals(cmd.get(0).getCommand(), "color white;color :ASP,GLU red;color :LYS,ARG blue;color :CYS yellow"); } @Test(groups = { "Functional" }) public void testColourByChain() { StructureCommandI cmd = testee.colourByChain(); assertEquals(cmd.getCommand(), "rainbow chain"); } @Test(groups = { "Functional" }) public void testFocusView() { StructureCommandI cmd = testee.focusView(); assertEquals(cmd.getCommand(), "view"); } @Test(groups = { "Functional" }) public void testSetBackgroundColour() { StructureCommandI cmd = testee.setBackgroundColour(Color.PINK); assertEquals(cmd.getCommand(), "set bgColor #ffafaf"); } @Test(groups = { "Functional" }) public void testOpenSession() { StructureCommandI cmd = testee.openSession("/some/filepath"); assertEquals(cmd.getCommand(), "open /some/filepath format session"); } @Test(groups = { "Functional" }) public void testColourBySequence() { Map map = new LinkedHashMap<>(); ChimeraCommands.addAtomSpecRange(map, Color.blue, "1", 2, 5, "A"); ChimeraCommands.addAtomSpecRange(map, Color.blue, "1", 7, 7, "B"); ChimeraCommands.addAtomSpecRange(map, Color.blue, "1", 9, 23, "A"); ChimeraCommands.addAtomSpecRange(map, Color.blue, "2", 1, 1, "A"); ChimeraCommands.addAtomSpecRange(map, Color.blue, "2", 4, 7, "B"); ChimeraCommands.addAtomSpecRange(map, Color.yellow, "2", 8, 8, "A"); ChimeraCommands.addAtomSpecRange(map, Color.yellow, "2", 3, 5, "A"); ChimeraCommands.addAtomSpecRange(map, Color.red, "1", 3, 5, "A"); ChimeraCommands.addAtomSpecRange(map, Color.red, "1", 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 */ List commands = testee.colourBySequence(map); assertEquals(commands.size(), 1); assertEquals(commands.get(0).getCommand(), "color #1/A:2-5,9-23/B:7|#2/A:1/B:4-7 #0000ff;color #2/A:3-5,8 #ffff00;color #1/A:3-9 #ff0000"); } @Test(groups = { "Functional" }) public void testSetAttributes() { /* * 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"); List commands = testee.setAttributes(featuresMap); assertEquals(commands.size(), 1); /* * feature name gets a jv_ namespace prefix * feature value is quoted in case it contains spaces */ assertEquals(commands.get(0).getCommand(), "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 = testee.setAttributes(featuresMap); assertEquals(commands.size(), 1); assertEquals(commands.get(0).getCommand(), "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 = testee.setAttributes(featuresMap); assertEquals(commands.size(), 1); String expected1 = "setattr #0/A:3-25/B:21-25|#1/A:26-30 res jv_chain 'X' create true"; assertEquals(commands.get(0).getCommand(), expected1); // same feature, different value ChimeraCommands.addAtomSpecRange(featureValues, "Y", "0", 40, 50, "A"); commands = testee.setAttributes(featuresMap); assertEquals(2, commands.size()); // commands are ordered by feature type but not by value // so test for the expected command in either order String cmd1 = commands.get(0).getCommand(); String cmd2 = commands.get(1).getCommand(); assertTrue(cmd1.equals(expected1) || cmd2.equals(expected1)); String expected2 = "setattr #0/A:40-50 res jv_chain 'Y' create true"; assertTrue(cmd1.equals(expected2) || cmd2.equals(expected2)); 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 = testee.setAttributes(featuresMap); assertEquals(commands.size(), 1); String expected3 = "setattr #0/A:7-15 res jv_side_chain_binding_ 'metal 'ion!' create true"; assertTrue(commands.get(0).getCommand().equals(expected3)); } @Test(groups = { "Functional" }) public void testSuperposeStructures() { 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, AtomSpecType.ALPHA); assertEquals(command.size(), 1); String cmd = command.get(0).getCommand(); String refSpec = "#1/A:12-14/B:18,22-23"; String toAlignSpec = "#2/B:15-17,20-21/C:22"; /* * superposition arguments include AlphaCarbon restriction, * ribbon command does not */ String expected = String.format( "align %s@CA toAtoms %s@CA; ribbon %s|%s; view", toAlignSpec, refSpec, toAlignSpec, refSpec); assertEquals(cmd, expected); } @Test(groups = "Functional") public void testGetAtomSpec() { AtomSpecModel model = new AtomSpecModel(); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), ""); model.addRange("1", 2, 4, "A"); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#1/A:2-4"); model.addRange("1", 8, 8, "A"); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#1/A:2-4,8"); model.addRange("1", 5, 7, "B"); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#1/A:2-4,8/B:5-7"); model.addRange("1", 3, 5, "A"); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#1/A:2-5,8/B:5-7"); model.addRange("0", 1, 4, "B"); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#0/B:1-4|#1/A:2-5,8/B:5-7"); model.addRange("0", 5, 9, "C"); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#0/B:1-4/C:5-9|#1/A:2-5,8/B:5-7"); model.addRange("1", 8, 10, "B"); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#0/B:1-4/C:5-9|#1/A:2-5,8/B:5-10"); model.addRange("1", 8, 9, "B"); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#0/B:1-4/C:5-9|#1/A:2-5,8/B:5-10"); model.addRange("0", 3, 10, "C"); // subsumes 5-9 assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#0/B:1-4/C:3-10|#1/A:2-5,8/B:5-10"); model.addRange("5", 25, 35, " "); assertEquals(testee.getAtomSpec(model, AtomSpecType.RESIDUE_ONLY), "#0/B:1-4/C:3-10|#1/A:2-5,8/B:5-10|#5/:25-35"); } @Test(groups = "Functional") public void testGetAtomSpec_alphaOnly() { AtomSpecModel model = new AtomSpecModel(); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), ""); model.addRange("1", 2, 4, "A"); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#1/A:2-4@CA"); model.addRange("1", 8, 8, "A"); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#1/A:2-4,8@CA"); model.addRange("1", 5, 7, "B"); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#1/A:2-4,8/B:5-7@CA"); model.addRange("1", 3, 5, "A"); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#1/A:2-5,8/B:5-7@CA"); model.addRange("0", 1, 4, "B"); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#0/B:1-4@CA|#1/A:2-5,8/B:5-7@CA"); model.addRange("0", 5, 9, "C"); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#0/B:1-4/C:5-9@CA|#1/A:2-5,8/B:5-7@CA"); model.addRange("1", 8, 10, "B"); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#0/B:1-4/C:5-9@CA|#1/A:2-5,8/B:5-10@CA"); model.addRange("1", 8, 9, "B"); assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#0/B:1-4/C:5-9@CA|#1/A:2-5,8/B:5-10@CA"); model.addRange("0", 3, 10, "C"); // subsumes 5-9 assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#0/B:1-4/C:3-10@CA|#1/A:2-5,8/B:5-10@CA"); model.addRange("5", 25, 35, " "); // empty chain code assertEquals(testee.getAtomSpec(model, AtomSpecType.ALPHA), "#0/B:1-4/C:3-10@CA|#1/A:2-5,8/B:5-10@CA|#5/:25-35@CA"); } @Test(groups = "Functional") public void testGetModelStartNo() { assertEquals(testee.getModelStartNo(), 1); } @Test(groups = "Functional") public void testGetResidueSpec() { assertEquals(testee.getResidueSpec("ALA"), ":ALA"); } @Test(groups = "Functional") public void testShowBackbone() { List showBackbone = testee.showBackbone(); assertEquals(showBackbone.size(), 1); assertEquals(showBackbone.get(0).getCommand(), "~display all;~ribbon;show @CA|P atoms"); } @Test(groups = "Functional") public void testOpenCommandFile() { assertEquals(testee.openCommandFile("nowhere").getCommand(), "open nowhere"); } @Test(groups = "Functional") public void testSaveSession() { assertEquals(testee.saveSession("somewhere").getCommand(), "save somewhere format session"); } @Test(groups = "Functional") public void testGetColourCommand() { assertEquals( testee.colourResidues("something", Color.MAGENTA).getCommand(), "color something #ff00ff"); } @Test(groups = "Functional") public void testSetAttribute() { AtomSpecModel model = new AtomSpecModel(); model.addRange("1", 89, 92, "A"); model.addRange("2", 12, 20, "B"); model.addRange("2", 8, 9, "B"); assertEquals(testee.setAttribute("jv_kd", "27.3", model).getCommand(), "setattr #1/A:89-92|#2/B:8-9,12-20 res jv_kd '27.3' create true"); } @Test(groups = "Functional") public void testCloseViewer() { assertEquals(testee.closeViewer(), new StructureCommand("exit")); } @Test(groups = "Functional") public void testGetSelectedResidues() { assertEquals(testee.getSelectedResidues(), new StructureCommand("info selection level residue")); } @Test(groups = "Functional") public void testStartNotifications() { List cmds = testee.startNotifications("to here"); assertEquals(cmds.size(), 2); assertEquals(cmds.get(0), new StructureCommand( "info notify start models jalview prefix ModelChanged url to here")); assertEquals(cmds.get(1), new StructureCommand( "info notify start selection jalview prefix SelectionChanged url to here")); } @Test(groups = "Functional") public void testStopNotifications() { List cmds = testee.stopNotifications(); assertEquals(cmds.size(), 2); assertEquals(cmds.get(0), new StructureCommand("info notify stop models jalview")); assertEquals(cmds.get(1), new StructureCommand("info notify stop selection jalview")); } @Test(groups = "Functional") public void testListResidueAttributes() { assertEquals(testee.listResidueAttributes(), new StructureCommand("info resattr")); } }