2 * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
3 * Copyright (C) $$Year-Rel$$ The Jalview Authors
5 * This file is part of Jalview.
7 * Jalview is free software: you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation, either version 3
10 * of the License, or (at your option) any later version.
12 * Jalview is distributed in the hope that it will be useful, but
13 * WITHOUT ANY WARRANTY; without even the implied warranty
14 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
15 * PURPOSE. See the GNU General Public License for more details.
17 * You should have received a copy of the GNU General Public License
18 * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
19 * The Jalview Authors are detailed in the 'AUTHORS' file.
21 package jalview.ext.jmol;
23 import static org.testng.Assert.assertEquals;
24 import static org.testng.Assert.assertTrue;
26 import java.awt.Color;
27 import java.util.HashMap;
28 import java.util.LinkedHashMap;
29 import java.util.List;
32 import org.testng.annotations.BeforeClass;
33 import org.testng.annotations.Test;
35 import jalview.datamodel.Alignment;
36 import jalview.datamodel.AlignmentI;
37 import jalview.datamodel.ColumnSelection;
38 import jalview.datamodel.Sequence;
39 import jalview.datamodel.SequenceI;
40 import jalview.gui.AlignFrame;
41 import jalview.gui.JvOptionPane;
42 import jalview.gui.SequenceRenderer;
43 import jalview.schemes.JalviewColourScheme;
44 import jalview.structure.AtomSpecModel;
45 import jalview.structure.StructureCommandI;
46 import jalview.structure.StructureCommandsI;
47 import jalview.structure.StructureMapping;
48 import jalview.structure.StructureSelectionManager;
50 public class JmolCommandsTest
53 @BeforeClass(alwaysRun = true)
54 public void setUpJvOptionPane()
56 JvOptionPane.setInteractiveMode(false);
57 JvOptionPane.setMockResponse(JvOptionPane.CANCEL_OPTION);
60 @Test(groups = { "Functional" })
61 public void testGetColourBySequenceCommands_hiddenColumns()
64 * load these sequences, coloured by Strand propensity,
65 * with columns 2-4 hidden
67 SequenceI seq1 = new Sequence("seq1", "MHRSQSSSGG");
68 SequenceI seq2 = new Sequence("seq2", "MVRSNGGSSS");
69 AlignmentI al = new Alignment(new SequenceI[] { seq1, seq2 });
70 AlignFrame af = new AlignFrame(al, 800, 500);
71 af.changeColour_actionPerformed(JalviewColourScheme.Strand.toString());
72 ColumnSelection cs = new ColumnSelection();
76 af.getViewport().setColumnSelection(cs);
77 af.hideSelColumns_actionPerformed(null);
78 SequenceRenderer sr = new SequenceRenderer(af.getViewport());
79 SequenceI[][] seqs = new SequenceI[][] { { seq1 }, { seq2 } };
80 String[] files = new String[] { "seq1.pdb", "seq2.pdb" };
81 StructureSelectionManager ssm = new StructureSelectionManager();
84 * map residues 1-10 to residues 21-30 (atoms 105-150) in structures
86 HashMap<Integer, int[]> map = new HashMap<>();
87 for (int pos = 1; pos <= seq1.getLength(); pos++)
89 map.put(pos, new int[] { 20 + pos, 5 * (20 + pos) });
91 StructureMapping sm1 = new StructureMapping(seq1, "seq1.pdb", "pdb1",
93 ssm.addStructureMapping(sm1);
94 StructureMapping sm2 = new StructureMapping(seq2, "seq2.pdb", "pdb2",
96 ssm.addStructureMapping(sm2);
98 String[] commands = new JmolCommands().colourBySequence(ssm, files,
99 seqs, sr, af.alignPanel);
100 assertEquals(commands.length, 2);
102 String chainACommand = commands[0];
103 // M colour is #82827d == (130, 130, 125) (see strand.html help page)
105 chainACommand.contains("select 21:A/1.1;color[130,130,125]")); // first
107 // H colour is #60609f == (96, 96, 159)
108 assertTrue(chainACommand.contains(";select 22:A/1.1;color[96,96,159]"));
109 // hidden columns are Gray (128, 128, 128)
110 assertTrue(chainACommand
111 .contains(";select 23-25:A/1.1;color[128,128,128]"));
112 // S and G are both coloured #4949b6 == (73, 73, 182)
114 chainACommand.contains(";select 26-30:A/1.1;color[73,73,182]"));
116 String chainBCommand = commands[1];
117 // M colour is #82827d == (130, 130, 125)
119 chainBCommand.contains("select 21:B/2.1;color[130,130,125]"));
120 // V colour is #ffff00 == (255, 255, 0)
121 assertTrue(chainBCommand.contains(";select 22:B/2.1;color[255,255,0]"));
122 // hidden columns are Gray (128, 128, 128)
123 assertTrue(chainBCommand
124 .contains(";select 23-25:B/2.1;color[128,128,128]"));
125 // S and G are both coloured #4949b6 == (73, 73, 182)
127 chainBCommand.contains(";select 26-30:B/2.1;color[73,73,182]"));
130 @Test(groups = "Functional")
131 public void testGetAtomSpec()
133 StructureCommandsI testee = new JmolCommands();
134 AtomSpecModel model = new AtomSpecModel();
135 assertEquals(testee.getAtomSpec(model, false), "");
136 model.addRange("1", 2, 4, "A");
137 assertEquals(testee.getAtomSpec(model, false), "2-4:A/1.1");
138 model.addRange("1", 8, 8, "A");
139 assertEquals(testee.getAtomSpec(model, false), "2-4:A/1.1|8:A/1.1");
140 model.addRange("1", 5, 7, "B");
141 assertEquals(testee.getAtomSpec(model, false),
142 "2-4:A/1.1|8:A/1.1|5-7:B/1.1");
143 model.addRange("1", 3, 5, "A");
144 assertEquals(testee.getAtomSpec(model, false),
145 "2-5:A/1.1|8:A/1.1|5-7:B/1.1");
146 model.addRange("2", 1, 4, "B");
147 assertEquals(testee.getAtomSpec(model, false),
148 "2-5:A/1.1|8:A/1.1|5-7:B/1.1|1-4:B/2.1");
149 model.addRange("2", 5, 9, "C");
150 assertEquals(testee.getAtomSpec(model, false),
151 "2-5:A/1.1|8:A/1.1|5-7:B/1.1|1-4:B/2.1|5-9:C/2.1");
152 model.addRange("1", 8, 10, "B");
153 assertEquals(testee.getAtomSpec(model, false),
154 "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|5-9:C/2.1");
155 model.addRange("1", 8, 9, "B");
156 assertEquals(testee.getAtomSpec(model, false),
157 "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|5-9:C/2.1");
158 model.addRange("2", 3, 10, "C"); // subsumes 5-9
159 assertEquals(testee.getAtomSpec(model, false),
160 "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|3-10:C/2.1");
161 model.addRange("5", 25, 35, " ");
162 assertEquals(testee.getAtomSpec(model, false),
163 "2-5:A/1.1|8:A/1.1|5-10:B/1.1|1-4:B/2.1|3-10:C/2.1|25-35:/5.1");
167 @Test(groups = { "Functional" })
168 public void testColourBySequence()
170 Map<Object, AtomSpecModel> map = new LinkedHashMap<>();
171 JmolCommands.addAtomSpecRange(map, Color.blue, "1", 2, 5, "A");
172 JmolCommands.addAtomSpecRange(map, Color.blue, "1", 7, 7, "B");
173 JmolCommands.addAtomSpecRange(map, Color.blue, "1", 9, 23, "A");
174 JmolCommands.addAtomSpecRange(map, Color.blue, "2", 1, 1, "A");
175 JmolCommands.addAtomSpecRange(map, Color.blue, "2", 4, 7, "B");
176 JmolCommands.addAtomSpecRange(map, Color.yellow, "2", 8, 8, "A");
177 JmolCommands.addAtomSpecRange(map, Color.yellow, "2", 3, 5, "A");
178 JmolCommands.addAtomSpecRange(map, Color.red, "1", 3, 5, "A");
179 JmolCommands.addAtomSpecRange(map, Color.red, "1", 6, 9, "A");
181 // Colours should appear in the Jmol command in the order in which
182 // they were added; within colour, by model, by chain, ranges in start order
183 List<StructureCommandI> commands = new JmolCommands()
184 .colourBySequence(map);
185 assertEquals(commands.size(), 1);
186 String expected1 = "select 2-5:A/1.1|9-23:A/1.1|7:B/1.1|1:A/2.1|4-7:B/2.1;color[0,0,255]";
187 String expected2 = "select 3-5:A/2.1|8:A/2.1;color[255,255,0]";
188 String expected3 = "select 3-9:A/1.1;color[255,0,0]";
189 assertEquals(commands.get(0).getCommand(),
190 expected1 + ";" + expected2 + ";" + expected3);
193 @Test(groups = { "Functional" })
194 public void testSuperposeStructures()
196 StructureCommandsI testee = new JmolCommands();
197 AtomSpecModel ref = new AtomSpecModel();
198 ref.addRange("1", 12, 14, "A");
199 ref.addRange("1", 18, 18, "B");
200 ref.addRange("1", 22, 23, "B");
201 AtomSpecModel toAlign = new AtomSpecModel();
202 toAlign.addRange("2", 15, 17, "B");
203 toAlign.addRange("2", 20, 21, "B");
204 toAlign.addRange("2", 22, 22, "C");
205 List<StructureCommandI> command = testee.superposeStructures(ref,
207 assertEquals(command.size(), 1);
208 String refSpec = "12-14:A/1.1|18:B/1.1|22-23:B/1.1";
209 String toAlignSpec = "15-17:B/2.1|20-21:B/2.1|22:C/2.1";
210 String expected = String.format(
211 "compare {2.1} {1.1} SUBSET {(*.CA | *.P) and conformation=1} ATOMS {%s}{%s} ROTATE TRANSLATE ;select %s|%s;cartoons",
212 toAlignSpec, refSpec, toAlignSpec, refSpec);
213 assertEquals(command.get(0).getCommand(), expected);
216 @Test(groups = "Functional")
217 public void testGetModelStartNo()
219 StructureCommandsI testee = new JmolCommands();
220 assertEquals(testee.getModelStartNo(), 1);