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.AssertJUnit.assertEquals;
24 import static org.testng.AssertJUnit.assertTrue;
26 import jalview.bin.Cache;
27 import jalview.datamodel.Alignment;
28 import jalview.datamodel.AlignmentI;
29 import jalview.datamodel.SequenceI;
30 import jalview.gui.AlignFrame;
31 import jalview.io.AppletFormatAdapter;
32 import jalview.io.FileLoader;
33 import jalview.structure.StructureImportSettings;
34 import jalview.structure.StructureImportSettings.StructureParser;
36 import java.util.Vector;
38 import org.jmol.c.STR;
39 import org.testng.annotations.BeforeMethod;
40 import org.testng.annotations.Test;
42 import MCview.PDBfile;
48 public class JmolParserTest
51 * 1GAQ has been reduced to alpha carbons only
52 * 1QCF is the full PDB file including headers, HETATM etc
54 String[] testFile = new String[] { "./examples/1GAQ.txt",
55 "./test/jalview/ext/jmol/1xyz.pdb",
56 "./test/jalview/ext/jmol/1qcf.pdb" };
59 // a modified and very cut-down extract of 4UJ4
60 String pastePDBDataWithChainBreak =
61 "HEADER TRANSPORT PROTEIN 08-APR-15 4UJ4\n" +
62 // chain B has missing residues; these should all go in the same sequence:
63 "ATOM 1909 CA VAL B 358 21.329 -19.739 -67.740 1.00201.05 C\n" +
64 "ATOM 1916 CA GLY B 359 21.694 -23.563 -67.661 1.00198.09 C\n" +
65 "ATOM 1920 CA LYS B 367 32.471 -12.135 -77.100 1.00257.97 C\n" +
66 "ATOM 1925 CA ALA B 368 31.032 -9.324 -74.946 1.00276.01 C\n" +
67 // switch to chain C; should be a separate sequence
68 "ATOM 1930 CA SER C 369 32.589 -7.517 -71.978 1.00265.44 C\n" +
69 "ATOM 1936 CA ALA C 370 31.650 -6.849 -68.346 1.00249.48 C\n";
73 // a very cut-down extract of 1ejg
74 String pdbWithAltLoc =
75 "HEADER TRANSPORT PROTEIN 08-APR-15 1EJG\n" +
76 "ATOM 448 CA ALA A 24 6.619 16.195 1.970 1.00 1.65 C\n" +
77 "ATOM 458 CA ALEU A 25 3.048 14.822 1.781 0.57 1.48 C\n" +
78 // alternative residue 25 entries (with ILE instead of LEU) should be ignored:
79 "ATOM 478 CA BILE A 25 3.048 14.822 1.781 0.21 1.48 C\n" +
80 // including the next altloc causes the unit test to fail but it works with the full file
82 // "ATOM 479 CA CILE A 25 3.048 14.822 1.781 0.22 1.48 C\n" +
83 "ATOM 512 CA CYS A 26 4.137 11.461 3.154 1.00 1.52 C\n";
86 @BeforeMethod(alwaysRun = true)
89 Cache.applicationProperties.setProperty("STRUCT_FROM_PDB",
90 Boolean.TRUE.toString());
91 Cache.applicationProperties.setProperty("ADD_SS_ANN",
92 Boolean.TRUE.toString());
93 StructureImportSettings.setDefaultStructureFileFormat("PDB");
94 StructureImportSettings
95 .setDefaultPDBFileParser(StructureParser.JALVIEW_PARSER);
98 @Test(groups = { "Functional" })
99 public void testAlignmentLoader() throws Exception
101 for (String f : testFile)
103 FileLoader fl = new jalview.io.FileLoader(false);
105 .LoadFileWaitTillLoaded(f, AppletFormatAdapter.FILE);
106 validateSecStrRows(af.getViewport().getAlignment());
110 @Test(groups = { "Functional" })
111 public void testFileParser() throws Exception
113 StructureImportSettings.setProcessHETATMs(false);
114 for (String pdbStr : testFile)
116 PDBfile mctest = new PDBfile(false, false, false, pdbStr,
117 AppletFormatAdapter.FILE);
118 JmolParser jtest = new JmolParser(false, false, false, pdbStr,
119 jalview.io.AppletFormatAdapter.FILE);
120 Vector<SequenceI> seqs = jtest.getSeqs(), mcseqs = mctest.getSeqs();
123 "No sequences extracted from testfile\n"
124 + (jtest.hasWarningMessage() ? jtest.getWarningMessage()
125 : "(No warnings raised)"), seqs != null
127 for (SequenceI sq : seqs)
129 assertEquals("JMol didn't process " + pdbStr
130 + " to the same sequence as MCView",
131 sq.getSequenceAsString(), mcseqs.remove(0)
132 .getSequenceAsString());
133 AlignmentI al = new Alignment(new SequenceI[] { sq });
134 validateSecStrRows(al);
137 StructureImportSettings.setProcessHETATMs(true);
138 for (String pdbStr : testFile)
140 PDBfile mctest = new PDBfile(false, false, false, pdbStr,
141 AppletFormatAdapter.FILE);
142 JmolParser jtest = new JmolParser(false, false, false, pdbStr,
143 jalview.io.AppletFormatAdapter.FILE);
144 Vector<SequenceI> seqs = jtest.getSeqs(), mcseqs = mctest.getSeqs();
147 "No sequences extracted from testfile\n"
148 + (jtest.hasWarningMessage() ? jtest.getWarningMessage()
149 : "(No warnings raised)"), seqs != null
151 for (SequenceI sq : seqs)
153 assertEquals("JMol didn't process " + pdbStr
154 + " to the same sequence as MCView",
155 sq.getSequenceAsString(), mcseqs.remove(0)
156 .getSequenceAsString());
157 AlignmentI al = new Alignment(new SequenceI[] { sq });
158 validateSecStrRows(al);
163 private void validateSecStrRows(AlignmentI al)
165 if (!al.isNucleotide())
167 for (SequenceI asq : al.getSequences())
170 boolean hasDs = false;
171 while (sq.getDatasetSequence() != null
172 && sq.getAnnotation() == null)
174 sq = sq.getDatasetSequence();
177 checkFirstAAIsAssoc(sq);
180 // also verify if alignment sequence has annotation on it
181 // that is correctly mapped
182 checkFirstAAIsAssoc(asq);
188 private void checkFirstAAIsAssoc(SequenceI sq)
190 assertTrue("No secondary structure assigned for protein sequence.",
191 sq.getAnnotation() != null && sq.getAnnotation().length >= 1
192 && sq.getAnnotation()[0].hasIcons);
194 "Secondary structure not associated for sequence "
195 + sq.getName(), sq.getAnnotation()[0].sequenceRef == sq);
199 * Test parsing a chain with missing residues
203 @Test(groups = { "Functional" })
204 public void testParse_missingResidues() throws Exception
206 PDBfile mctest = new PDBfile(false, false, false,
207 pastePDBDataWithChainBreak,
208 AppletFormatAdapter.PASTE);
209 boolean annotFromStructure = false;
210 boolean localSecondaryStruct = false;
211 boolean serviceSecondaryStruct = false;
212 JmolParser jtest = new JmolParser(annotFromStructure,
213 localSecondaryStruct, serviceSecondaryStruct,
214 pastePDBDataWithChainBreak,
215 jalview.io.AppletFormatAdapter.PASTE);
216 Vector<SequenceI> seqs = jtest.getSeqs();
217 Vector<SequenceI> mcseqs = mctest.getSeqs();
219 assertEquals("Failed to find 2 sequences\n", 2, seqs.size());
220 assertEquals("Failed to find 2 sequences\n", 2, mcseqs.size());
221 assertEquals("VGKA", seqs.get(0).getSequenceAsString());
222 assertEquals("VGKA", mcseqs.get(0).getSequenceAsString());
223 assertEquals("SA", seqs.get(1).getSequenceAsString());
224 assertEquals("SA", mcseqs.get(1).getSequenceAsString());
228 * Test parsing a chain with 'altloc' residues
232 @Test(groups = { "Functional" })
233 public void testParse_alternativeResidues() throws Exception
235 PDBfile mctest = new PDBfile(false, false, false, pdbWithAltLoc,
236 AppletFormatAdapter.PASTE);
237 boolean annotFromStructure = false;
238 boolean localSecondaryStruct = false;
239 boolean serviceSecondaryStruct = false;
240 JmolParser jtest = new JmolParser(annotFromStructure,
241 localSecondaryStruct, serviceSecondaryStruct, pdbWithAltLoc,
242 jalview.io.AppletFormatAdapter.PASTE);
243 Vector<SequenceI> seqs = jtest.getSeqs();
244 Vector<SequenceI> mcseqs = mctest.getSeqs();
246 assertEquals("Failed to find 1 sequence\n", 1, seqs.size());
247 assertEquals("Failed to find 1 sequence\n", 1, mcseqs.size());
248 assertEquals("ALC", seqs.get(0).getSequenceAsString());
249 assertEquals("ALC", mcseqs.get(0).getSequenceAsString());
252 @Test(groups = "Functional")
253 public void testSetSecondaryStructure()
255 JmolParser testee = new JmolParser();
256 char[] struct = new char[10];
257 char[] structCode = new char[10];
261 testee.setSecondaryStructure(STR.NONE, 0, struct, structCode);
262 testee.setSecondaryStructure(STR.HELIX, 1, struct, structCode);
263 testee.setSecondaryStructure(STR.HELIX310, 2, struct, structCode);
264 testee.setSecondaryStructure(STR.HELIXALPHA, 3, struct, structCode);
265 testee.setSecondaryStructure(STR.HELIXPI, 4, struct, structCode);
266 testee.setSecondaryStructure(STR.SHEET, 5, struct, structCode);
268 assertEquals(0, struct[0]);
269 assertEquals('H', struct[1]);
270 assertEquals('3', struct[2]);
271 assertEquals('H', struct[3]);
272 assertEquals('P', struct[4]);
273 assertEquals('E', struct[5]);
275 assertEquals(0, structCode[0]);
276 assertEquals('H', structCode[1]);
277 assertEquals('H', structCode[2]);
278 assertEquals('H', structCode[3]);
279 assertEquals('H', structCode[4]);
280 assertEquals('E', structCode[5]);