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.structure;
23 import static org.testng.AssertJUnit.assertEquals;
24 import static org.testng.AssertJUnit.assertTrue;
26 import jalview.datamodel.AlignmentAnnotation;
27 import jalview.datamodel.Annotation;
28 import jalview.datamodel.Sequence;
29 import jalview.datamodel.SequenceI;
30 import jalview.gui.AlignFrame;
31 import jalview.gui.JvOptionPane;
32 import jalview.io.FileLoader;
33 import jalview.io.FormatAdapter;
34 import jalview.io.StructureFile;
36 import org.testng.Assert;
37 import org.testng.AssertJUnit;
38 import org.testng.annotations.BeforeClass;
39 import org.testng.annotations.Test;
44 @BeforeClass(alwaysRun = true)
45 public void setUpJvOptionPane()
47 JvOptionPane.setInteractiveMode(false);
48 JvOptionPane.setMockResponse(JvOptionPane.CANCEL_OPTION);
54 * 1QCF|A/101-121 SFQKGDQMVVLEESGEWWKAR Ser 114 jumps to Gly 116 at position
55 * 115 in PDB Res Numbering secondary structure numbers in jmol seem to be in
56 * msd numbering, not pdb res numbering.
58 @Test(groups = { "Functional" }, enabled = false)
59 public void pdbEntryPositionMap() throws Exception
61 Assert.fail("This test intentionally left to fail");
62 for (int offset = 0; offset < 20; offset += 6)
64 // check we put the secondary structure in the right position
65 Sequence uprot = new Sequence("TheProtSeq",
66 "DAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTL");
67 uprot.setStart(offset + 258); // make it harder - create a fake
68 // relocation problem for jalview to
70 uprot.setEnd(uprot.getStart() + uprot.getLength() - 1);
71 // original numbers taken from
72 // http://www.ebi.ac.uk/pdbe-srv/view/entry/1qcf/secondary.html
73 // these are in numbering relative to the subsequence above
74 int coils[] = { 266, 275, 278, 287, 289, 298, 302, 316 }, helices[] = new int[]
75 { 303, 315 }, sheets[] = new int[] { 267, 268, 269, 270 };
77 StructureSelectionManager ssm = new jalview.structure.StructureSelectionManager();
78 StructureFile pmap = ssm.setMapping(true, new SequenceI[] { uprot },
79 new String[] { "A" }, "test/jalview/ext/jmol/1QCF.pdb",
80 jalview.io.FormatAdapter.FILE);
81 assertTrue(pmap != null);
82 SequenceI protseq = pmap.getSeqsAsArray()[0];
83 AlignmentAnnotation pstra = protseq
84 .getAnnotation("Secondary Structure")[0];
86 pstra.restrict((pinds = protseq.findIndex(258) - 1),
87 pinde = (protseq.findIndex(317) - 1));
89 System.out.println("PDB Annot");
90 for (char c : protseq.getSubSequence(pinds, pinde).getSequence())
92 System.out.print(c + ", ");
94 System.out.println("\n" + pstra + "\n\nsubsequence\n");
95 for (char c : uprot.getSequence())
97 System.out.print(c + ", ");
99 System.out.println("");
100 for (AlignmentAnnotation ss : uprot
101 .getAnnotation("Secondary Structure"))
103 ss.adjustForAlignment();
104 System.out.println("Uniprot Annot\n" + ss);
105 assertTrue(ss.hasIcons);
107 for (int p : helices)
109 Annotation a = ss.annotations[op = (uprot.findIndex(offset + p) - 1)];
111 "Expected a helix at position " + p + uprot.getCharAt(op)
112 + " but got coil", a != null);
113 assertEquals("Expected a helix at position " + p,
114 a.secondaryStructure, expected);
119 Annotation a = ss.annotations[uprot.findIndex(offset + p) - 1];
121 "Expected a strand at position " + p + " but got coil",
123 assertEquals("Expected a strand at position " + p,
124 a.secondaryStructure, expected);
129 Annotation a = ss.annotations[uprot.findIndex(offset + p) - 1];
130 assertTrue("Expected coil at position " + p + " but got "
131 + a.secondaryStructure, a == null);
137 @Test(groups = { "Functional" }, enabled = false)
138 public void testPDBentryMapping() throws Exception
140 Assert.fail("This test intentionally left to fail");
141 Sequence sq = new Sequence(
142 "1GAQ A subseq 126 to 219",
143 "EIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKM");
144 Sequence sq1 = new Sequence(sq);
146 StructureSelectionManager ssm = new jalview.structure.StructureSelectionManager();
147 // Associate the 1GAQ pdb file with the subsequence 'imported' from another
149 StructureFile pde = ssm.setMapping(true, new SequenceI[] { sq },
150 new String[] { "A" }, inFile = "examples/1gaq.txt",
151 jalview.io.FormatAdapter.FILE);
152 assertTrue("PDB File couldn't be found", pde != null);
153 StructureMapping[] mp = ssm.getMapping(inFile);
154 assertTrue("No mappings made.", mp != null && mp.length > 0);
155 int nsecStr = 0, nsTemp = 0;
156 // test for presence of transferred annotation on sequence
157 for (AlignmentAnnotation alan : sq.getAnnotation())
163 if (alan.graph == alan.LINE_GRAPH)
169 "Only one secondary structure should be transferred to associated sequence.",
172 "Only two line graphs should be transferred to associated sequence.",
174 // Now test the transfer function and compare annotated positions
175 for (StructureMapping origMap : mp)
177 if (origMap.getSequence() == sq)
179 assertEquals("Mapping was incomplete.", sq.getLength() - 1,
180 (origMap.getPDBResNum(sq.getEnd()) - origMap
181 .getPDBResNum(sq.getStart())));
182 // sanity check - if this fails, mapping from first position in sequence
183 // we want to transfer to is not where we expect
184 assertEquals(1, origMap.getSeqPos(126));
185 SequenceI firstChain = pde.getSeqs().get(0);
186 // Compare the annotated positions on the PDB chain sequence with the
187 // annotation on the associated sequence
188 for (AlignmentAnnotation alan : firstChain.getAnnotation())
190 AlignmentAnnotation transfer = origMap.transfer(alan);
191 System.out.println("pdb:" + firstChain.getSequenceAsString());
192 System.out.println("ann:" + alan.toString());
193 System.out.println("pdb:" + sq.getSequenceAsString());
194 System.out.println("ann:" + transfer.toString());
196 for (int p = 0, pSize = firstChain.getLength(); p < pSize; p++)
198 // walk along the pdb chain's jalview sequence
200 int fpos = origMap.getSeqPos(rseqpos = firstChain
202 // only look at positions where there is a corresponding position in
208 // p is index into PDB residue entries
209 // rseqpos is pdb sequence position for position p
210 // fpos is sequence position for associated position for rseqpos
211 // tanpos is the column for the mapped sequence position
212 int tanpos = sq.findIndex(fpos) - 1;
213 if (tanpos < 0 || transfer.annotations.length <= tanpos)
215 // gone beyond mapping to the sequence
219 Annotation a = transfer.annotations[tanpos], b = alan.annotations[p];
220 assertEquals("Non-equivalent annotation element at " + p + "("
221 + rseqpos + ")" + " expected at " + fpos + " (alIndex "
222 + tanpos + ")", a == null ? a : a.toString(),
223 b == null ? b : b.toString());
224 System.out.print("(" + a + "|" + b + ")");
233 * corner case for pdb mapping - revealed a problem with the AlignSeq->Mapping
237 @Test(groups = { "Functional" })
238 public void mapFer1From3W5V() throws Exception
240 AlignFrame seqf = new FileLoader(false)
241 .LoadFileWaitTillLoaded(
242 ">FER1_MAIZE/1-150 Ferredoxin-1, chloroplast precursor\nMATVLGSPRAPAFFFSSSSLRAAPAPTAVALPAAKVGIMGRSASSRRRLRAQATYNVKLITPEGEVELQVPD\nDVYILDQAEEDGIDLPYSCRAGSCSSCAGKVVSGSVDQSDQSYLDDGQIADGWVLTCHAYPTSDVVIETHKE\nEELTGA",
243 FormatAdapter.PASTE, "FASTA");
244 SequenceI newseq = seqf.getViewport().getAlignment().getSequenceAt(0);
245 StructureSelectionManager ssm = new jalview.structure.StructureSelectionManager();
246 StructureFile pmap = ssm.setMapping(true, new SequenceI[] { newseq },
247 new String[] { null }, "examples/3W5V.pdb",
248 jalview.io.FormatAdapter.FILE);
251 AssertJUnit.fail("Couldn't make a mapping for 3W5V to FER1_MAIZE");
256 * compare reference annotation for imported pdb sequence to identical
257 * seuqence with transferred annotation from mapped pdb file
259 @Test(groups = { "Functional" })
260 public void compareTransferredToRefPDBAnnot() throws Exception
262 StructureImportSettings.setShowSeqFeatures(true);
263 AlignFrame ref = new FileLoader(false)
264 .LoadFileWaitTillLoaded("test/jalview/ext/jmol/1QCF.pdb",
265 jalview.io.FormatAdapter.FILE);
266 SequenceI refseq = ref.getViewport().getAlignment().getSequenceAt(0);
267 SequenceI newseq = new Sequence(refseq.getName() + "Copy",
268 refseq.getSequenceAsString());
269 // make it harder by shifting the copy vs the reference
270 newseq.setStart(refseq.getStart() + 25);
271 newseq.setEnd(refseq.getLength() + 25 + refseq.getStart());
272 StructureSelectionManager ssm = new jalview.structure.StructureSelectionManager();
273 ssm.setProcessSecondaryStructure(true);
274 ssm.setAddTempFacAnnot(true);
275 StructureFile pmap = ssm.setMapping(true, new SequenceI[] { newseq },
276 new String[] { null }, "test/jalview/ext/jmol/1QCF.pdb",
277 jalview.io.FormatAdapter.FILE);
278 assertTrue(pmap != null);
279 assertEquals("Original and copied sequence of different lengths.",
280 refseq.getLength(), newseq.getLength());
281 assertTrue(refseq.getAnnotation() != null
282 && refseq.getAnnotation().length > 0);
283 assertTrue(newseq.getAnnotation() != null
284 && newseq.getAnnotation().length > 0);
285 for (AlignmentAnnotation oannot : refseq.getAnnotation())
287 for (AlignmentAnnotation tannot : newseq.getAnnotation(oannot.label))
289 for (int p = 0, pSize = refseq.getLength(); p < pSize; p++)
291 Annotation orig = oannot.annotations[p], tran = tannot.annotations[p];
292 assertTrue("Mismatch: coil and non coil site " + p, orig == tran
293 || orig != null && tran != null);
296 assertEquals("Mismatch in secondary structure at site " + p,
297 tran.secondaryStructure, orig.secondaryStructure);