/* * 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.pymol; import static org.testng.Assert.assertEquals; import java.awt.Color; import java.util.LinkedHashMap; import java.util.List; import java.util.Map; import org.testng.annotations.Test; import jalview.structure.AtomSpecModel; import jalview.structure.StructureCommandI; import jalview.structure.StructureCommandsI; public class PymolCommandsTest { @Test(groups = { "Functional" }) public void testColourBySequence() { Map map = new LinkedHashMap<>(); PymolCommands.addAtomSpecRange(map, Color.blue, "0", 2, 5, "A"); PymolCommands.addAtomSpecRange(map, Color.blue, "0", 7, 7, "B"); PymolCommands.addAtomSpecRange(map, Color.blue, "0", 9, 23, "A"); PymolCommands.addAtomSpecRange(map, Color.blue, "1", 1, 1, "A"); PymolCommands.addAtomSpecRange(map, Color.blue, "1", 4, 7, "B"); PymolCommands.addAtomSpecRange(map, Color.yellow, "1", 8, 8, "A"); PymolCommands.addAtomSpecRange(map, Color.yellow, "1", 3, 5, "A"); PymolCommands.addAtomSpecRange(map, Color.red, "0", 3, 5, "A"); PymolCommands.addAtomSpecRange(map, Color.red, "0", 6, 9, "A"); // Colours should appear in the Pymol command in the order in which // they were added; within colour, by model, by chain, ranges in start order List commands = new PymolCommands() .colourBySequence(map); assertEquals(commands.size(), 3); assertEquals(commands.get(0).toString(), "color(0x0000ff,0//A/2-5+9-23/ 0//B/7/ 1//A/1/ 1//B/4-7/)"); assertEquals(commands.get(1).toString(), "color(0xffff00,1//A/3-5+8/)"); assertEquals( commands.get(2).toString(), "color(0xff0000,0//A/3-9/)"); } @Test(groups = "Functional") public void testGetAtomSpec() { StructureCommandsI testee = new PymolCommands(); 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/ 1//B/5-7/"); model.addRange("1", 3, 5, "A"); assertEquals(testee.getAtomSpec(model, false), "1//A/2-5+8/ 1//B/5-7/"); model.addRange("0", 1, 4, "B"); assertEquals(testee.getAtomSpec(model, false), "0//B/1-4/ 1//A/2-5+8/ 1//B/5-7/"); model.addRange("0", 5, 9, "C"); assertEquals(testee.getAtomSpec(model, false), "0//B/1-4/ 0//C/5-9/ 1//A/2-5+8/ 1//B/5-7/"); model.addRange("1", 8, 10, "B"); assertEquals(testee.getAtomSpec(model, false), "0//B/1-4/ 0//C/5-9/ 1//A/2-5+8/ 1//B/5-10/"); model.addRange("1", 8, 9, "B"); assertEquals(testee.getAtomSpec(model, false), "0//B/1-4/ 0//C/5-9/ 1//A/2-5+8/ 1//B/5-10/"); model.addRange("0", 3, 10, "C"); // subsumes 5-9 assertEquals(testee.getAtomSpec(model, false), "0//B/1-4/ 0//C/3-10/ 1//A/2-5+8/ 1//B/5-10/"); model.addRange("5", 25, 35, " "); assertEquals(testee.getAtomSpec(model, false), "0//B/1-4/ 0//C/3-10/ 1//A/2-5+8/ 1//B/5-10/ 5///25-35/"); } @Test(groups = { "Functional" }) public void testSuperposeStructures() { StructureCommandsI testee = new PymolCommands(); 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 commands = testee.superposeStructures(ref, toAlign); assertEquals(commands.size(), 2); String refSpecCA = "1//A/12-14/CA 1//B/18+22-23/CA"; String toAlignSpecCA = "2//B/15-17+20-21/CA 2//C/22/CA"; String refSpec = "1//A/12-14/ 1//B/18+22-23/"; String toAlignSpec = "2//B/15-17+20-21/ 2//C/22/"; String expected1 = String.format("super(%s,%s)", refSpecCA, toAlignSpecCA); String expected2 = String.format("show(cartoon,%s %s)", refSpec, toAlignSpec); assertEquals(commands.get(0).toString(), expected1); assertEquals(commands.get(1).toString(), expected2); } @Test(groups = "Functional") public void testGetAtomSpec_alphaOnly() { StructureCommandsI testee = new PymolCommands(); 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"); model.addRange("1", 8, 8, "A"); assertEquals(testee.getAtomSpec(model, true), "1//A/2-4+8/CA"); model.addRange("1", 5, 7, "B"); assertEquals(testee.getAtomSpec(model, true), "1//A/2-4+8/CA 1//B/5-7/CA"); model.addRange("1", 3, 5, "A"); assertEquals(testee.getAtomSpec(model, true), "1//A/2-5+8/CA 1//B/5-7/CA"); model.addRange("0", 1, 4, "B"); assertEquals(testee.getAtomSpec(model, true), "0//B/1-4/CA 1//A/2-5+8/CA 1//B/5-7/CA"); model.addRange("0", 5, 9, "C"); assertEquals(testee.getAtomSpec(model, true), "0//B/1-4/CA 0//C/5-9/CA 1//A/2-5+8/CA 1//B/5-7/CA"); model.addRange("1", 8, 10, "B"); assertEquals(testee.getAtomSpec(model, true), "0//B/1-4/CA 0//C/5-9/CA 1//A/2-5+8/CA 1//B/5-10/CA"); model.addRange("1", 8, 9, "B"); assertEquals(testee.getAtomSpec(model, true), "0//B/1-4/CA 0//C/5-9/CA 1//A/2-5+8/CA 1//B/5-10/CA"); model.addRange("0", 3, 10, "C"); // subsumes 5-9 assertEquals(testee.getAtomSpec(model, true), "0//B/1-4/CA 0//C/3-10/CA 1//A/2-5+8/CA 1//B/5-10/CA"); model.addRange("5", 25, 35, " "); assertEquals(testee.getAtomSpec(model, true), "0//B/1-4/CA 0//C/3-10/CA 1//A/2-5+8/CA 1//B/5-10/CA 5///25-35/CA"); } @Test(groups = "Functional") public void testGetModelStartNo() { StructureCommandsI testee = new PymolCommands(); assertEquals(testee.getModelStartNo(), 0); } @Test(groups = "Functional") public void testGetResidueSpec() { PymolCommands testee = new PymolCommands(); assertEquals(testee.getResidueSpec("ALA"), "resn ALA"); } @Test(groups = "Functional") public void testShowBackbone() { PymolCommands testee = new PymolCommands(); List cmds = testee.showBackbone(); assertEquals(cmds.size(), 2); assertEquals(cmds.get(0).toString(), "hide(everything)"); assertEquals(cmds.get(1).toString(), "show(ribbon)"); } @Test(groups = "Functional") public void testColourByCharge() { PymolCommands testee = new PymolCommands(); List cmds = testee.colourByCharge(); assertEquals(cmds.size(), 4); assertEquals(cmds.get(0).toString(), "color(white,*)"); assertEquals(cmds.get(1).toString(), "color(red,resn ASP resn GLU)"); assertEquals(cmds.get(2).toString(), "color(blue,resn LYS resn ARG)"); assertEquals(cmds.get(3).toString(), "color(yellow,resn CYS)"); } @Test(groups = "Functional") public void testOpenCommandFile() { PymolCommands testee = new PymolCommands(); assertEquals(testee.openCommandFile("commands.pml").toString(), "run(commands.pml)"); } @Test(groups = "Functional") public void testSaveSession() { PymolCommands testee = new PymolCommands(); assertEquals(testee.saveSession("somewhere.pse").toString(), "save(somewhere.pse)"); } @Test(groups = "Functional") public void testColourByChain() { PymolCommands testee = new PymolCommands(); assertEquals(testee.colourByChain().toString(), "spectrum(chain)"); } @Test(groups = "Functional") public void testGetColourCommand() { PymolCommands testee = new PymolCommands(); assertEquals( testee.getColourCommand("something", Color.MAGENTA).toString(), "color(0xff00ff,something)"); } }