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.loadProperties("test/jalview/io/testProps.jvprops");
90 Cache.applicationProperties.setProperty("STRUCT_FROM_PDB",
91 Boolean.TRUE.toString());
92 Cache.applicationProperties.setProperty("ADD_TEMPFACT_ANN",
93 Boolean.FALSE.toString());
94 Cache.applicationProperties.setProperty("ADD_SS_ANN",
95 Boolean.TRUE.toString());
96 StructureImportSettings.setDefaultStructureFileFormat("PDB");
97 StructureImportSettings
98 .setDefaultPDBFileParser(StructureParser.JALVIEW_PARSER);
101 @Test(groups = { "Functional" })
102 public void testAlignmentLoader() throws Exception
104 for (String f : testFile)
106 FileLoader fl = new jalview.io.FileLoader(false);
108 .LoadFileWaitTillLoaded(f, AppletFormatAdapter.FILE);
109 validateSecStrRows(af.getViewport().getAlignment());
113 @Test(groups = { "Functional" })
114 public void testFileParser() throws Exception
116 for (String pdbStr : testFile)
118 PDBfile mctest = new PDBfile(false, false, false, pdbStr,
119 AppletFormatAdapter.FILE);
120 JmolParser jtest = new JmolParser(pdbStr, AppletFormatAdapter.FILE);
121 Vector<SequenceI> seqs = jtest.getSeqs(), mcseqs = mctest.getSeqs();
124 "No sequences extracted from testfile\n"
125 + (jtest.hasWarningMessage() ? jtest.getWarningMessage()
126 : "(No warnings raised)"), seqs != null
128 for (SequenceI sq : seqs)
130 assertEquals("JMol didn't process " + pdbStr
131 + " to the same sequence as MCView",
132 sq.getSequenceAsString(), mcseqs.remove(0)
133 .getSequenceAsString());
134 AlignmentI al = new Alignment(new SequenceI[] { sq });
135 validateSecStrRows(al);
141 private void validateSecStrRows(AlignmentI al)
143 if (!al.isNucleotide())
145 for (SequenceI asq : al.getSequences())
148 boolean hasDs = false;
149 while (sq.getDatasetSequence() != null
150 && sq.getAnnotation() == null)
152 sq = sq.getDatasetSequence();
155 checkFirstAAIsAssoc(sq);
158 // also verify if alignment sequence has annotation on it
159 // that is correctly mapped
160 checkFirstAAIsAssoc(asq);
166 private void checkFirstAAIsAssoc(SequenceI sq)
168 assertTrue("No secondary structure assigned for protein sequence for "
170 sq.getAnnotation() != null && sq.getAnnotation().length >= 1
171 && sq.getAnnotation()[0].hasIcons);
173 "Secondary structure not associated for sequence "
174 + sq.getName(), sq.getAnnotation()[0].sequenceRef == sq);
178 * Test parsing a chain with missing residues
182 @Test(groups = { "Functional" })
183 public void testParse_missingResidues() throws Exception
185 PDBfile mctest = new PDBfile(false, false, false,
186 pastePDBDataWithChainBreak,
187 AppletFormatAdapter.PASTE);
188 JmolParser jtest = new JmolParser(pastePDBDataWithChainBreak,
189 AppletFormatAdapter.PASTE);
190 Vector<SequenceI> seqs = jtest.getSeqs();
191 Vector<SequenceI> mcseqs = mctest.getSeqs();
193 assertEquals("Failed to find 2 sequences\n", 2, seqs.size());
194 assertEquals("Failed to find 2 sequences\n", 2, mcseqs.size());
195 assertEquals("VGKA", seqs.get(0).getSequenceAsString());
196 assertEquals("VGKA", mcseqs.get(0).getSequenceAsString());
197 assertEquals("SA", seqs.get(1).getSequenceAsString());
198 assertEquals("SA", mcseqs.get(1).getSequenceAsString());
202 * Test parsing a chain with 'altloc' residues
206 @Test(groups = { "Functional" })
207 public void testParse_alternativeResidues() throws Exception
209 PDBfile mctest = new PDBfile(false, false, false, pdbWithAltLoc,
210 AppletFormatAdapter.PASTE);
211 JmolParser jtest = new JmolParser(pdbWithAltLoc,
212 AppletFormatAdapter.PASTE);
213 Vector<SequenceI> seqs = jtest.getSeqs();
214 Vector<SequenceI> mcseqs = mctest.getSeqs();
216 assertEquals("Failed to find 1 sequence\n", 1, seqs.size());
217 assertEquals("Failed to find 1 sequence\n", 1, mcseqs.size());
218 assertEquals("ALC", seqs.get(0).getSequenceAsString());
219 assertEquals("ALC", mcseqs.get(0).getSequenceAsString());
222 @Test(groups = "Functional")
223 public void testSetSecondaryStructure()
225 JmolParser testee = new JmolParser();
226 char[] struct = new char[10];
227 char[] structCode = new char[10];
231 testee.setSecondaryStructure(STR.NONE, 0, struct, structCode);
232 testee.setSecondaryStructure(STR.HELIX, 1, struct, structCode);
233 testee.setSecondaryStructure(STR.HELIX310, 2, struct, structCode);
234 testee.setSecondaryStructure(STR.HELIXALPHA, 3, struct, structCode);
235 testee.setSecondaryStructure(STR.HELIXPI, 4, struct, structCode);
236 testee.setSecondaryStructure(STR.SHEET, 5, struct, structCode);
238 assertEquals(0, struct[0]);
239 assertEquals('H', struct[1]);
240 assertEquals('3', struct[2]);
241 assertEquals('H', struct[3]);
242 assertEquals('P', struct[4]);
243 assertEquals('E', struct[5]);
245 assertEquals(0, structCode[0]);
246 assertEquals('H', structCode[1]);
247 assertEquals('H', structCode[2]);
248 assertEquals('H', structCode[3]);
249 assertEquals('H', structCode[4]);
250 assertEquals('E', structCode[5]);