/* * 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; public class ChimeraCommandsTest { private ChimeraCommands testee; @BeforeClass(alwaysRun = true) public void setUp() { testee = new ChimeraCommands(); } @Test(groups = { "Functional" }) public void testColourBySequence() { 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 List commands = testee.colourBySequence(map); assertEquals(commands.size(), 1); assertEquals(commands.get(0).getCommand(), "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 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(1, commands.size()); /* * feature name gets a jv_ namespace prefix * feature value is quoted in case it contains spaces */ assertEquals(commands.get(0).getCommand(), "setattr res jv_chain 'X' #0:8-20.A"); // 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(1, commands.size()); assertEquals(commands.get(0).getCommand(), "setattr res jv_chain 'X' #0:3-25.A"); // 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(1, commands.size()); String expected1 = "setattr res jv_chain 'X' #0:3-25.A,21-25.B|#1:26-30.A"; 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 res jv_chain 'Y' #0:40-50.A"; 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 res jv_side_chain_binding_ 'metal 'ion!' #0:7-15.A"; assertTrue(commands.get(0).getCommand().equals(expected3)); } /** * Tests for the method that prefixes and sanitises a feature name so it can * be used as a valid, namespaced attribute name in Chimera or PyMol */ @Test(groups = { "Functional" }) public void testMakeAttributeName() { assertEquals(testee.makeAttributeName(null), "jv_"); assertEquals(testee.makeAttributeName(""), "jv_"); assertEquals(testee.makeAttributeName("helix"), "jv_helix"); assertEquals(testee.makeAttributeName( "Hello World 24"), "jv_Hello_World_24"); assertEquals(testee.makeAttributeName( "!this is-a_very*{odd(name"), "jv__this_is_a_very__odd_name"); // name ending in color gets underscore appended assertEquals(testee.makeAttributeName("helixColor"), "jv_helixColor_"); } @Test(groups = "Functional") public void testGetAtomSpec() { AtomSpecModel model = new AtomSpecModel(); assertEquals(testee.getAtomSpec(model, false), ""); model.addRange("1", 2, 4, "A"); assertEquals(testee.getAtomSpec(model, false), "#1:2-4.A"); model.addRange("1", 8, 8, "A"); assertEquals(testee.getAtomSpec(model, false), "#1:2-4.A,8.A"); model.addRange("1", 5, 7, "B"); assertEquals(testee.getAtomSpec(model, false), "#1:2-4.A,8.A,5-7.B"); model.addRange("1", 3, 5, "A"); assertEquals(testee.getAtomSpec(model, false), "#1:2-5.A,8.A,5-7.B"); model.addRange("0", 1, 4, "B"); assertEquals(testee.getAtomSpec(model, false), "#0:1-4.B|#1:2-5.A,8.A,5-7.B"); model.addRange("0", 5, 9, "C"); assertEquals(testee.getAtomSpec(model, false), "#0:1-4.B,5-9.C|#1:2-5.A,8.A,5-7.B"); model.addRange("1", 8, 10, "B"); assertEquals(testee.getAtomSpec(model, false), "#0:1-4.B,5-9.C|#1:2-5.A,8.A,5-10.B"); model.addRange("1", 8, 9, "B"); assertEquals(testee.getAtomSpec(model, false), "#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(testee.getAtomSpec(model, false), "#0:1-4.B,3-10.C|#1:2-5.A,8.A,5-10.B"); model.addRange("5", 25, 35, " "); assertEquals(testee.getAtomSpec(model, false), "#0:1-4.B,3-10.C|#1:2-5.A,8.A,5-10.B|#5:25-35."); } @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, false); // qualifier to restrict match to CA and no altlocs String carbonAlphas = "@CA&~@.B-Z&~@.2-9"; String refSpec = "#1:12-14.A,18.B,22-23.B"; String toAlignSpec = "#2:15-17.B,20-21.B,22.C"; String expected = String.format("match %s%s %s%s; ribbon %s|%s; focus", toAlignSpec, carbonAlphas, refSpec, carbonAlphas, toAlignSpec, refSpec); assertEquals(command.get(0).getCommand(), expected); } @Test(groups = "Functional") public void testGetAtomSpec_alphaOnly() { AtomSpecModel model = new AtomSpecModel(); assertEquals(testee.getAtomSpec(model, true), ""); model.addRange("1", 2, 4, "A"); assertEquals(testee.getAtomSpec(model, true), "#1:2-4.A@CA&~@.B-Z&~@.2-9"); model.addRange("1", 8, 8, "A"); assertEquals(testee.getAtomSpec(model, true), "#1:2-4.A,8.A@CA&~@.B-Z&~@.2-9"); model.addRange("1", 5, 7, "B"); assertEquals(testee.getAtomSpec(model, true), "#1:2-4.A,8.A,5-7.B@CA&~@.B-Z&~@.2-9"); model.addRange("1", 3, 5, "A"); assertEquals(testee.getAtomSpec(model, true), "#1:2-5.A,8.A,5-7.B@CA&~@.B-Z&~@.2-9"); model.addRange("0", 1, 4, "B"); assertEquals(testee.getAtomSpec(model, true), "#0:1-4.B@CA&~@.B-Z&~@.2-9|#1:2-5.A,8.A,5-7.B@CA&~@.B-Z&~@.2-9"); model.addRange("0", 5, 9, "C"); assertEquals(testee.getAtomSpec(model, true), "#0:1-4.B,5-9.C@CA&~@.B-Z&~@.2-9|#1:2-5.A,8.A,5-7.B@CA&~@.B-Z&~@.2-9"); model.addRange("1", 8, 10, "B"); assertEquals(testee.getAtomSpec(model, true), "#0:1-4.B,5-9.C@CA&~@.B-Z&~@.2-9|#1:2-5.A,8.A,5-10.B@CA&~@.B-Z&~@.2-9"); model.addRange("1", 8, 9, "B"); assertEquals(testee.getAtomSpec(model, true), "#0:1-4.B,5-9.C@CA&~@.B-Z&~@.2-9|#1:2-5.A,8.A,5-10.B@CA&~@.B-Z&~@.2-9"); model.addRange("0", 3, 10, "C"); // subsumes 5-9 assertEquals(testee.getAtomSpec(model, true), "#0:1-4.B,3-10.C@CA&~@.B-Z&~@.2-9|#1:2-5.A,8.A,5-10.B@CA&~@.B-Z&~@.2-9"); model.addRange("5", 25, 35, " "); // empty chain code assertEquals(testee.getAtomSpec(model, true), "#0:1-4.B,3-10.C@CA&~@.B-Z&~@.2-9|#1:2-5.A,8.A,5-10.B@CA&~@.B-Z&~@.2-9|#5:25-35.@CA&~@.B-Z&~@.2-9"); } @Test(groups = "Functional") public void testGetModelStartNo() { assertEquals(testee.getModelStartNo(), 0); } @Test(groups = "Functional") public void testGetResidueSpec() { assertEquals(testee.getResidueSpec("ALA"), "::ALA"); } @Test(groups = "Functional") public void testShowBackbone() { List cmds = testee.showBackbone(); assertEquals(cmds.size(), 1); assertEquals(cmds.get(0).getCommand(), "~display all;~ribbon;chain @CA|P"); } @Test(groups = "Functional") public void testOpenCommandFile() { assertEquals(testee.openCommandFile("nowhere").getCommand(), "open cmd:nowhere"); } @Test(groups = "Functional") public void testSaveSession() { assertEquals(testee.saveSession("somewhere").getCommand(), "save somewhere"); } @Test(groups = "Functional") public void testColourByChain() { assertEquals(testee.colourByChain().getCommand(), "rainbow chain"); } @Test(groups = { "Functional" }) public void testSetBackgroundColour() { StructureCommandI cmd = testee.setBackgroundColour(Color.PINK); assertEquals(cmd.getCommand(), "set bgColor #ffafaf"); } @Test(groups = { "Functional" }) public void testLoadFile() { StructureCommandI cmd = testee.loadFile("/some/filepath"); assertEquals(cmd.getCommand(), "open /some/filepath"); } @Test(groups = { "Functional" }) public void testOpenSession() { StructureCommandI cmd = testee.openSession("/some/filepath"); assertEquals(cmd.getCommand(), "open chimera:/some/filepath"); } @Test(groups = "Functional") public void testColourByCharge() { List cmds = testee.colourByCharge(); assertEquals(cmds.size(), 1); assertEquals(cmds.get(0) .getCommand(), "color white;color red ::ASP,GLU;color blue ::LYS,ARG;color yellow ::CYS"); } @Test(groups = "Functional") public void testGetColourCommand() { assertEquals(testee.colourResidues("something", Color.MAGENTA) .getCommand(), "color #ff00ff something"); } @Test(groups = "Functional") public void testFocusView() { assertEquals(testee.focusView().getCommand(), "focus"); } @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 res jv_kd '27.3' #1:89-92.A|#2:8-9.B,12-20.B"); } @Test(groups = "Functional") public void testCloseViewer() { assertEquals(testee.closeViewer(), new StructureCommand("stop really")); } @Test(groups = "Functional") public void testGetSelectedResidues() { assertEquals(testee.getSelectedResidues(), new StructureCommand("list selection level residue")); } @Test(groups = "Functional") public void testListResidueAttributes() { assertEquals(testee.listResidueAttributes(), new StructureCommand("list resattr")); } @Test(groups = "Functional") public void testGetResidueAttributes() { assertEquals(testee.getResidueAttributes("binding site"), new StructureCommand("list residues attr 'binding site'")); } @Test(groups = "Functional") public void testStartNotifications() { List cmds = testee.startNotifications("to here"); assertEquals(cmds.size(), 2); assertEquals(cmds.get(0), new StructureCommand("listen start models url to here")); assertEquals(cmds.get(1), new StructureCommand("listen start select 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("listen stop models")); assertEquals(cmds.get(1), new StructureCommand("listen stop selection")); } }