/* * 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.structure.AtomSpecModel; import jalview.structure.StructureCommandsI; import java.awt.Color; import java.util.HashMap; import java.util.LinkedHashMap; import java.util.Map; import org.testng.annotations.Test; public class ChimeraXCommandsTest { @Test(groups = { "Functional" }) public void testColourByCharge() { String cmd = new ChimeraXCommands().colourByCharge(); assertEquals(cmd, "color white;color :ASP,GLU red;color :LYS,ARG blue;color :CYS yellow"); } @Test(groups = { "Functional" }) public void testColourByChain() { String cmd = new ChimeraXCommands().colourByChain(); assertEquals(cmd, "rainbow chain"); } @Test(groups = { "Functional" }) public void testFocusView() { String cmd = new ChimeraXCommands().focusView(); assertEquals(cmd, "view"); } @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 String[] commands = new ChimeraXCommands().colourBySequence(map); assertEquals(commands.length, 1); assertEquals( commands[0], "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"); ChimeraXCommands commandGenerator = new ChimeraXCommands(); String[] commands = commandGenerator.setAttributes(featuresMap); assertEquals(commands.length, 1); /* * feature name gets a jv_ namespace prefix * feature value is quoted in case it contains spaces */ assertEquals(commands[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.setAttributes(featuresMap); assertEquals(commands.length, 1); assertEquals(commands[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.setAttributes(featuresMap); assertEquals(commands.length, 1); String expected1 = "setattr #0/A:3-25/B:21-25|#1/A:26-30 res jv_chain 'X' create true"; assertEquals(commands[0], expected1); // same feature, different value ChimeraCommands.addAtomSpecRange(featureValues, "Y", 0, 40, 50, "A"); commands = commandGenerator.setAttributes(featuresMap); assertEquals(2, commands.length); // commands are ordered by feature type but not by value // so test for the expected command in either order assertTrue( commands[0].equals(expected1) || commands[1].equals(expected1)); String expected2 = "setattr #0/A:40-50 res jv_chain 'Y' create true"; assertTrue( commands[0].equals(expected2) || commands[1].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 = commandGenerator.setAttributes(featuresMap); String expected3 = "setattr #0/A:7-15 res jv_side_chain_binding_ 'metal 'ion!' create true"; assertTrue( commands[0].equals(expected3) || commands[1].equals(expected3)); } @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"; /* * superposition arguments include AlphaCarbon restriction, * ribbon command does not */ String expected = String.format( "align %s@CA|P toAtoms %s@CA|P; ribbon %s|%s; view", refSpec, toAlignSpec, refSpec, toAlignSpec); assertEquals(command, expected); } @Test(groups = "Functional") public void testGetAtomSpec() { StructureCommandsI testee = new ChimeraXCommands(); AtomSpecModel model = new AtomSpecModel(); assertEquals(testee.getAtomSpec(model, false), ""); model.addRange(1, 2, 4, "A"); assertEquals(testee.getAtomSpec(model, false), "#1/A:2-4"); model.addRange(1, 8, 8, "A"); assertEquals(testee.getAtomSpec(model, false), "#1/A:2-4,8"); model.addRange(1, 5, 7, "B"); assertEquals(testee.getAtomSpec(model, false), "#1/A:2-4,8/B:5-7"); model.addRange(1, 3, 5, "A"); assertEquals(testee.getAtomSpec(model, false), "#1/A:2-5,8/B:5-7"); model.addRange(0, 1, 4, "B"); assertEquals(testee.getAtomSpec(model, false), "#0/B:1-4|#1/A:2-5,8/B:5-7"); model.addRange(0, 5, 9, "C"); assertEquals(testee.getAtomSpec(model, false), "#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, false), "#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, false), "#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, false), "#0/B:1-4/C:3-10|#1/A:2-5,8/B:5-10"); model.addRange(5, 25, 35, " "); assertEquals(testee.getAtomSpec(model, false), "#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() { StructureCommandsI testee = new ChimeraXCommands(); AtomSpecModel model = new AtomSpecModel(); assertEquals(testee.getAtomSpec(model, true), ""); model.addRange(1, 2, 4, "A"); assertEquals(testee.getAtomSpec(model, true), "#1/A:2-4@CA|P"); model.addRange(1, 8, 8, "A"); assertEquals(testee.getAtomSpec(model, true), "#1/A:2-4,8@CA|P"); model.addRange(1, 5, 7, "B"); assertEquals(testee.getAtomSpec(model, true), "#1/A:2-4,8/B:5-7@CA|P"); model.addRange(1, 3, 5, "A"); assertEquals(testee.getAtomSpec(model, true), "#1/A:2-5,8/B:5-7@CA|P"); model.addRange(0, 1, 4, "B"); assertEquals(testee.getAtomSpec(model, true), "#0/B:1-4@CA|P|#1/A:2-5,8/B:5-7@CA|P"); model.addRange(0, 5, 9, "C"); assertEquals(testee.getAtomSpec(model, true), "#0/B:1-4/C:5-9@CA|P|#1/A:2-5,8/B:5-7@CA|P"); model.addRange(1, 8, 10, "B"); assertEquals(testee.getAtomSpec(model, true), "#0/B:1-4/C:5-9@CA|P|#1/A:2-5,8/B:5-10@CA|P"); model.addRange(1, 8, 9, "B"); assertEquals(testee.getAtomSpec(model, true), "#0/B:1-4/C:5-9@CA|P|#1/A:2-5,8/B:5-10@CA|P"); model.addRange(0, 3, 10, "C"); // subsumes 5-9 assertEquals(testee.getAtomSpec(model, true), "#0/B:1-4/C:3-10@CA|P|#1/A:2-5,8/B:5-10@CA|P"); model.addRange(5, 25, 35, " "); // empty chain code assertEquals(testee.getAtomSpec(model, true), "#0/B:1-4/C:3-10@CA|P|#1/A:2-5,8/B:5-10@CA|P|#5/:25-35@CA|P"); } @Test(groups = "Functional") public void testGetModelStartNo() { StructureCommandsI testee = new ChimeraXCommands(); assertEquals(testee.getModelStartNo(), 1); } @Test(groups = "Functional") public void testGetResidueSpec() { ChimeraCommands testee = new ChimeraXCommands(); assertEquals(testee.getResidueSpec("ALA"), ":ALA"); } @Test(groups = "Functional") public void testShowBackbone() { ChimeraCommands testee = new ChimeraXCommands(); assertEquals(testee.showBackbone(), "~display all;show @CA|P pbonds"); } @Test(groups = "Functional") public void testOpenCommandFile() { ChimeraCommands testee = new ChimeraXCommands(); assertEquals(testee.openCommandFile("nowhere"), "open nowhere"); } @Test(groups = "Functional") public void testSaveSession() { ChimeraCommands testee = new ChimeraXCommands(); assertEquals(testee.saveSession("somewhere"), "save session somewhere"); } @Test(groups = "Functional") public void testGetColourCommand() { ChimeraCommands testee = new ChimeraXCommands(); assertEquals(testee.getColourCommand("something", Color.MAGENTA), "color something #ff00ff"); } @Test(groups = "Functional") public void testSetAttribute() { ChimeraCommands testee = new ChimeraXCommands(); 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("phi", "27.3", model), "setattr #1/A:89-92|#2/B:8-9,12-20 res phi '27.3' create true"); } }