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.rbvi.chimera;
23 import static org.testng.Assert.assertEquals;
24 import static org.testng.Assert.assertTrue;
26 import jalview.api.AlignmentViewPanel;
27 import jalview.api.FeatureRenderer;
28 import jalview.datamodel.Alignment;
29 import jalview.datamodel.AlignmentI;
30 import jalview.datamodel.ColumnSelection;
31 import jalview.datamodel.HiddenColumns;
32 import jalview.datamodel.Sequence;
33 import jalview.datamodel.SequenceI;
34 import jalview.gui.AlignFrame;
35 import jalview.gui.JvOptionPane;
36 import jalview.gui.SequenceRenderer;
37 import jalview.schemes.ColourSchemeI;
38 import jalview.schemes.JalviewColourScheme;
39 import jalview.structure.AtomSpec;
40 import jalview.structure.StructureMapping;
41 import jalview.structure.StructureSelectionManager;
42 import jalview.structures.models.AAStructureBindingModel;
43 import jalview.util.StructureCommands;
45 import java.awt.Color;
46 import java.util.HashMap;
47 import java.util.LinkedHashMap;
48 import java.util.List;
51 import org.testng.annotations.BeforeClass;
52 import org.testng.annotations.Test;
54 import junit.extensions.PA;
56 public class ChimeraCommandsTest
58 private SequenceRenderer sr;
60 private String[] files;
62 private AAStructureBindingModel mockBinding = new AAStructureBindingModel(
66 public void releaseReferences(Object svl)
71 public void highlightAtoms(List<AtomSpec> atoms)
76 public void setJalviewColourScheme(ColourSchemeI cs)
81 public String superposeStructures(AlignmentI[] alignments,
82 int[] structureIndices, HiddenColumns[] hiddenCols)
88 public void setBackgroundColour(Color col)
93 protected String[] getColourBySequenceCommands(String[] files,
94 AlignmentViewPanel avp)
100 public jalview.api.SequenceRenderer getSequenceRenderer(
101 AlignmentViewPanel alignment)
107 protected void colourBySequence(String[] colourBySequenceCommands)
112 public void colourByChain()
117 public void colourByCharge()
122 public FeatureRenderer getFeatureRenderer(AlignmentViewPanel alignment)
128 public String[] getStructureFiles()
134 public String getModelSpec(int model)
136 return "#" + String.valueOf(model);
140 @BeforeClass(alwaysRun = true)
141 public void setUpJvOptionPane()
143 JvOptionPane.setInteractiveMode(false);
144 JvOptionPane.setMockResponse(JvOptionPane.CANCEL_OPTION);
147 @Test(groups = { "Functional" })
148 public void testBuildColourCommands()
150 Map<Object, AtomSpecModel> map = new LinkedHashMap<>();
151 ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 2, 5, "A");
152 ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 7, 7, "B");
153 ChimeraCommands.addAtomSpecRange(map, Color.blue, 0, 9, 23, "A");
154 ChimeraCommands.addAtomSpecRange(map, Color.blue, 1, 1, 1, "A");
155 ChimeraCommands.addAtomSpecRange(map, Color.blue, 1, 4, 7, "B");
156 ChimeraCommands.addAtomSpecRange(map, Color.yellow, 1, 8, 8, "A");
157 ChimeraCommands.addAtomSpecRange(map, Color.yellow, 1, 3, 5, "A");
158 ChimeraCommands.addAtomSpecRange(map, Color.red, 0, 3, 5, "A");
159 ChimeraCommands.addAtomSpecRange(map, Color.red, 0, 6, 9, "A");
161 // Colours should appear in the Chimera command in the order in which
162 // they were added; within colour, by model, by chain, ranges in start order
163 // all prefixed with #808080 to colour hidden regions (if shown) gray
164 String command = ChimeraCommands.buildColourCommands(map, mockBinding)
168 "color #808080; 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");
171 @Test(groups = { "Functional" })
172 public void testBuildSetAttributeCommands()
175 * make a map of { featureType, {featureValue, {residue range specification } } }
177 Map<String, Map<Object, AtomSpecModel>> featuresMap = new LinkedHashMap<>();
178 Map<Object, AtomSpecModel> featureValues = new HashMap<>();
181 * start with just one feature/value...
183 featuresMap.put("chain", featureValues);
184 ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 8, 20, "A");
186 List<String> commands = ChimeraCommands
187 .buildSetAttributeCommands(featuresMap, mockBinding);
188 assertEquals(1, commands.size());
191 * feature name gets a jv_ namespace prefix
192 * feature value is quoted in case it contains spaces
194 assertEquals(commands.get(0), "setattr r jv_chain 'X' #0:8-20.A");
196 // add same feature value, overlapping range
197 ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 3, 9, "A");
198 // same feature value, contiguous range
199 ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 21, 25, "A");
200 commands = ChimeraCommands.buildSetAttributeCommands(featuresMap,
202 assertEquals(1, commands.size());
203 assertEquals(commands.get(0), "setattr r jv_chain 'X' #0:3-25.A");
205 // same feature value and model, different chain
206 ChimeraCommands.addAtomSpecRange(featureValues, "X", 0, 21, 25, "B");
207 // same feature value and chain, different model
208 ChimeraCommands.addAtomSpecRange(featureValues, "X", 1, 26, 30, "A");
209 commands = ChimeraCommands.buildSetAttributeCommands(featuresMap,
211 assertEquals(1, commands.size());
212 assertEquals(commands.get(0),
213 "setattr r jv_chain 'X' #0:3-25.A,21-25.B|#1:26-30.A");
215 // same feature, different value
216 ChimeraCommands.addAtomSpecRange(featureValues, "Y", 0, 40, 50, "A");
217 commands = ChimeraCommands.buildSetAttributeCommands(featuresMap,
219 assertEquals(2, commands.size());
220 // commands are ordered by feature type but not by value
221 // so use contains to test for the expected command:
223 .contains("setattr r jv_chain 'X' #0:3-25.A,21-25.B|#1:26-30.A"));
224 assertTrue(commands.contains("setattr r jv_chain 'Y' #0:40-50.A"));
227 featureValues.clear();
228 featuresMap.put("side-chain binding!", featureValues);
229 ChimeraCommands.addAtomSpecRange(featureValues,
230 "<html>metal <a href=\"http:a.b.c/x\"> 'ion!", 0, 7, 15,
232 // feature names are sanitised to change non-alphanumeric to underscore
233 // feature values are sanitised to encode single quote characters
234 commands = ChimeraCommands.buildSetAttributeCommands(featuresMap,
237 .contains("setattr r jv_side_chain_binding_ '<html>metal <a href=\"http:a.b.c/x\"> 'ion!' #0:7-15.A"));
241 * Tests for the method that prefixes and sanitises a feature name so it can
242 * be used as a valid, namespaced attribute name in Chimera
244 @Test(groups = { "Functional" })
245 public void testMakeAttributeName()
247 assertEquals(ChimeraCommands.makeAttributeName(null), "jv_");
248 assertEquals(ChimeraCommands.makeAttributeName(""), "jv_");
249 assertEquals(ChimeraCommands.makeAttributeName("helix"), "jv_helix");
250 assertEquals(ChimeraCommands.makeAttributeName("Hello World 24"),
251 "jv_Hello_World_24");
253 ChimeraCommands.makeAttributeName("!this is-a_very*{odd(name"),
254 "jv__this_is_a_very__odd_name");
255 // name ending in color gets underscore appended
256 assertEquals(ChimeraCommands.makeAttributeName("helixColor"),
260 @Test(groups = { "Functional" })
261 public void testGetColourBySequenceCommands_hiddenColumns()
264 * load these sequences, coloured by Strand propensity,
265 * with columns 2-4 hidden
267 SequenceI seq1 = new Sequence("seq1", "MHRSQSSSGG");
268 SequenceI seq2 = new Sequence("seq2", "MVRSNGGSSS");
269 AlignmentI al = new Alignment(new SequenceI[] { seq1, seq2 });
270 AlignFrame af = new AlignFrame(al, 800, 500);
271 af.changeColour_actionPerformed(JalviewColourScheme.Strand.toString());
272 ColumnSelection cs = new ColumnSelection();
276 af.getViewport().setColumnSelection(cs);
277 af.hideSelColumns_actionPerformed(null);
278 sr = new SequenceRenderer(af.getViewport());
279 SequenceI[][] seqs = new SequenceI[][] { { seq1 }, { seq2 } };
280 files = new String[] { "seq1.pdb", "seq2.pdb" };
281 StructureSelectionManager ssm = new StructureSelectionManager();
284 * map residues 1-10 to residues 21-30 (atoms 105-150) in structures
286 HashMap<Integer, int[]> map = new HashMap<>();
287 for (int pos = 1; pos <= seq1.getLength(); pos++)
289 map.put(pos, new int[] { 20 + pos, 5 * (20 + pos) });
291 StructureMapping sm1 = new StructureMapping(seq1, "seq1.pdb", "pdb1",
293 ssm.addStructureMapping(sm1);
294 StructureMapping sm2 = new StructureMapping(seq2, "seq2.pdb", "pdb2",
296 ssm.addStructureMapping(sm2);
299 * put data into the mock binding object
301 PA.setValue(mockBinding, "ssm", ssm);
302 PA.setValue(mockBinding, "sequence", seqs);
304 Map<Object, AtomSpecModel> colourMap = StructureCommands.buildColoursMap(mockBinding, af.alignPanel);
305 String[] commands = ChimeraCommands
306 .getColourBySequenceCommand(colourMap, mockBinding);
307 assertEquals(1, commands.length);
308 String theCommand = commands[0];
309 // M colour is #82827d (see strand.html help page)
310 assertTrue(theCommand.contains("color #82827d #0:21.A|#1:21.B"));
311 // H colour is #60609f
312 assertTrue(theCommand.contains("color #60609f #0:22.A"));
313 // V colour is #ffff00
314 assertTrue(theCommand.contains("color #ffff00 #1:22.B"));
315 // hidden columns are Gray (128, 128, 128)
316 assertTrue(theCommand.contains("color #808080 #0:23-25.A|#1:23-25.B"));
317 // S and G are both coloured #4949b6
318 assertTrue(theCommand.contains("color #4949b6 #0:26-30.A|#1:26-30.B"));
321 @Test(groups = "Functional")
322 public void testGetAtomSpec()
324 AtomSpecModel model = new AtomSpecModel();
325 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding), "");
327 model.addRange(1, 2, 4, "A");
328 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
331 model.addRange(1, 8, 8, "A");
332 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
335 model.addRange(1, 5, 7, "B");
336 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
337 "#1:2-4.A,8.A,5-7.B");
339 model.addRange(1, 3, 5, "A");
340 // 3-5 combines with 2-4 to make 2-5:
341 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
342 "#1:2-5.A,8.A,5-7.B");
344 model.addRange(0, 1, 4, "B");
345 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
346 "#0:1-4.B|#1:2-5.A,8.A,5-7.B");
348 model.addRange(0, 5, 9, "C");
349 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
350 "#0:1-4.B,5-9.C|#1:2-5.A,8.A,5-7.B");
352 model.addRange(1, 8, 10, "B");
353 // 8-10 extends 5-7 to make 5-10
354 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
355 "#0:1-4.B,5-9.C|#1:2-5.A,8.A,5-10.B");
357 model.addRange(1, 8, 9, "B");
358 // subsumed range makes no difference
359 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
360 "#0:1-4.B,5-9.C|#1:2-5.A,8.A,5-10.B");
362 model.addRange(0, 3, 10, "C");
363 // subsumes 5-9 so replaces it
364 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
365 "#0:1-4.B,3-10.C|#1:2-5.A,8.A,5-10.B");
367 // empty chain code - e.g. from homology modelling
368 model.addRange(5, 25, 35, " ");
369 assertEquals(ChimeraCommands.getAtomSpec(model, mockBinding),
370 "#0:1-4.B,3-10.C|#1:2-5.A,8.A,5-10.B|#5:25-35.");