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.DataSourceType;
33 import jalview.io.FileFormat;
34 import jalview.io.FileLoader;
35 import jalview.io.StructureFile;
37 import org.testng.Assert;
38 import org.testng.AssertJUnit;
39 import org.testng.annotations.BeforeClass;
40 import org.testng.annotations.Test;
45 @BeforeClass(alwaysRun = true)
46 public void setUpJvOptionPane()
48 JvOptionPane.setInteractiveMode(false);
49 JvOptionPane.setMockResponse(JvOptionPane.CANCEL_OPTION);
55 * 1QCF|A/101-121 SFQKGDQMVVLEESGEWWKAR Ser 114 jumps to Gly 116 at position
56 * 115 in PDB Res Numbering secondary structure numbers in jmol seem to be in
57 * msd numbering, not pdb res numbering.
59 @Test(groups = { "Functional" }, enabled = false)
60 public void pdbEntryPositionMap() throws Exception
62 Assert.fail("This test intentionally left to fail");
63 for (int offset = 0; offset < 20; offset += 6)
65 // check we put the secondary structure in the right position
66 Sequence uprot = new Sequence("TheProtSeq",
67 "DAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTL");
68 uprot.setStart(offset + 258); // make it harder - create a fake
69 // relocation problem for jalview to
71 uprot.setEnd(uprot.getStart() + uprot.getLength() - 1);
72 // original numbers taken from
73 // http://www.ebi.ac.uk/pdbe-srv/view/entry/1qcf/secondary.html
74 // these are in numbering relative to the subsequence above
75 int coils[] = { 266, 275, 278, 287, 289, 298, 302, 316 }, helices[] = new int[]
76 { 303, 315 }, sheets[] = new int[] { 267, 268, 269, 270 };
78 StructureSelectionManager ssm = StructureSelectionManager
79 .getStructureSelectionManager(null);
80 StructureFile pmap = ssm.setMapping(true, new SequenceI[] { uprot },
81 new String[] { "A" }, "test/jalview/ext/jmol/1QCF.pdb",
83 assertTrue(pmap != null);
84 SequenceI protseq = pmap.getSeqsAsArray()[0];
85 AlignmentAnnotation pstra = protseq
86 .getAnnotation("Secondary Structure")[0];
88 pstra.restrict((pinds = protseq.findIndex(258) - 1),
89 pinde = (protseq.findIndex(317) - 1));
91 System.out.println("PDB Annot");
92 for (char c : protseq.getSubSequence(pinds, pinde).getSequence())
94 System.out.print(c + ", ");
96 System.out.println("\n" + pstra + "\n\nsubsequence\n");
97 for (char c : uprot.getSequence())
99 System.out.print(c + ", ");
101 System.out.println("");
102 for (AlignmentAnnotation ss : uprot
103 .getAnnotation("Secondary Structure"))
105 ss.adjustForAlignment();
106 System.out.println("Uniprot Annot\n" + ss);
107 assertTrue(ss.hasIcons);
109 for (int p : helices)
111 Annotation a = ss.annotations[op = (uprot.findIndex(offset + p) - 1)];
113 "Expected a helix at position " + p + uprot.getCharAt(op)
114 + " but got coil", a != null);
115 assertEquals("Expected a helix at position " + p,
116 a.secondaryStructure, expected);
121 Annotation a = ss.annotations[uprot.findIndex(offset + p) - 1];
123 "Expected a strand at position " + p + " but got coil",
125 assertEquals("Expected a strand at position " + p,
126 a.secondaryStructure, expected);
131 Annotation a = ss.annotations[uprot.findIndex(offset + p) - 1];
132 assertTrue("Expected coil at position " + p + " but got "
133 + a.secondaryStructure, a == null);
139 @Test(groups = { "Functional" }, enabled = false)
140 public void testPDBentryMapping() throws Exception
142 Assert.fail("This test intentionally left to fail");
143 Sequence sq = new Sequence(
144 "1GAQ A subseq 126 to 219",
145 "EIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKM");
146 Sequence sq1 = new Sequence(sq);
148 StructureSelectionManager ssm = StructureSelectionManager
149 .getStructureSelectionManager(null);
150 // Associate the 1GAQ pdb file with the subsequence 'imported' from another
152 StructureFile pde = ssm.setMapping(true, new SequenceI[] { sq },
154 { "A" }, inFile = "examples/1gaq.txt", DataSourceType.FILE);
155 assertTrue("PDB File couldn't be found", pde != null);
156 StructureMapping[] mp = ssm.getMapping(inFile);
157 assertTrue("No mappings made.", mp != null && mp.length > 0);
158 int nsecStr = 0, nsTemp = 0;
159 // test for presence of transferred annotation on sequence
160 for (AlignmentAnnotation alan : sq.getAnnotation())
166 if (alan.graph == alan.LINE_GRAPH)
172 "Only one secondary structure should be transferred to associated sequence.",
175 "Only two line graphs should be transferred to associated sequence.",
177 // Now test the transfer function and compare annotated positions
178 for (StructureMapping origMap : mp)
180 if (origMap.getSequence() == sq)
182 assertEquals("Mapping was incomplete.", sq.getLength() - 1,
183 (origMap.getPDBResNum(sq.getEnd()) - origMap
184 .getPDBResNum(sq.getStart())));
185 // sanity check - if this fails, mapping from first position in sequence
186 // we want to transfer to is not where we expect
187 assertEquals(1, origMap.getSeqPos(126));
188 SequenceI firstChain = pde.getSeqs().get(0);
189 // Compare the annotated positions on the PDB chain sequence with the
190 // annotation on the associated sequence
191 for (AlignmentAnnotation alan : firstChain.getAnnotation())
193 AlignmentAnnotation transfer = origMap.transfer(alan);
194 System.out.println("pdb:" + firstChain.getSequenceAsString());
195 System.out.println("ann:" + alan.toString());
196 System.out.println("pdb:" + sq.getSequenceAsString());
197 System.out.println("ann:" + transfer.toString());
199 for (int p = 0, pSize = firstChain.getLength(); p < pSize; p++)
201 // walk along the pdb chain's jalview sequence
203 int fpos = origMap.getSeqPos(rseqpos = firstChain
205 // only look at positions where there is a corresponding position in
211 // p is index into PDB residue entries
212 // rseqpos is pdb sequence position for position p
213 // fpos is sequence position for associated position for rseqpos
214 // tanpos is the column for the mapped sequence position
215 int tanpos = sq.findIndex(fpos) - 1;
216 if (tanpos < 0 || transfer.annotations.length <= tanpos)
218 // gone beyond mapping to the sequence
222 Annotation a = transfer.annotations[tanpos], b = alan.annotations[p];
223 assertEquals("Non-equivalent annotation element at " + p + "("
224 + rseqpos + ")" + " expected at " + fpos + " (alIndex "
225 + tanpos + ")", a == null ? a : a.toString(),
226 b == null ? b : b.toString());
227 System.out.print("(" + a + "|" + b + ")");
236 * corner case for pdb mapping - revealed a problem with the AlignSeq->Mapping
240 @Test(groups = { "Functional" })
241 public void mapFer1From3W5V() throws Exception
243 AlignFrame seqf = new FileLoader(false)
244 .LoadFileWaitTillLoaded(
245 ">FER1_MAIZE/1-150 Ferredoxin-1, chloroplast precursor\nMATVLGSPRAPAFFFSSSSLRAAPAPTAVALPAAKVGIMGRSASSRRRLRAQATYNVKLITPEGEVELQVPD\nDVYILDQAEEDGIDLPYSCRAGSCSSCAGKVVSGSVDQSDQSYLDDGQIADGWVLTCHAYPTSDVVIETHKE\nEELTGA",
246 DataSourceType.PASTE, FileFormat.Fasta);
247 SequenceI newseq = seqf.getViewport().getAlignment().getSequenceAt(0);
248 StructureSelectionManager ssm = StructureSelectionManager
249 .getStructureSelectionManager(null);
250 StructureFile pmap = ssm.setMapping(true, new SequenceI[] { newseq },
251 new String[] { null }, "examples/3W5V.pdb",
252 DataSourceType.FILE);
255 AssertJUnit.fail("Couldn't make a mapping for 3W5V to FER1_MAIZE");
260 * compare reference annotation for imported pdb sequence to identical
261 * seuqence with transferred annotation from mapped pdb file
263 @Test(groups = { "Functional" })
264 public void compareTransferredToRefPDBAnnot() throws Exception
266 StructureImportSettings.setProcessSecondaryStructure(true);
267 StructureImportSettings.setVisibleChainAnnotation(true);
268 StructureImportSettings.setShowSeqFeatures(true);
269 AlignFrame ref = new FileLoader(false)
270 .LoadFileWaitTillLoaded("test/jalview/ext/jmol/1QCF.pdb",
271 DataSourceType.FILE);
272 SequenceI refseq = ref.getViewport().getAlignment().getSequenceAt(0);
273 SequenceI newseq = new Sequence(refseq.getName() + "Copy",
274 refseq.getSequenceAsString());
275 // make it harder by shifting the copy vs the reference
276 newseq.setStart(refseq.getStart() + 25);
277 newseq.setEnd(refseq.getLength() + 25 + refseq.getStart());
278 StructureSelectionManager ssm = StructureSelectionManager
279 .getStructureSelectionManager(null);
280 ssm.setProcessSecondaryStructure(true);
281 ssm.setAddTempFacAnnot(true);
282 StructureFile pmap = ssm.setMapping(true, new SequenceI[] { newseq },
283 new String[] { null }, "test/jalview/ext/jmol/1QCF.pdb",
284 DataSourceType.FILE);
285 assertTrue(pmap != null);
286 assertEquals("Original and copied sequence of different lengths.",
287 refseq.getLength(), newseq.getLength());
288 assertTrue(refseq.getAnnotation() != null
289 && refseq.getAnnotation().length > 0);
290 assertTrue(newseq.getAnnotation() != null
291 && newseq.getAnnotation().length > 0);
292 for (AlignmentAnnotation oannot : refseq.getAnnotation())
294 for (AlignmentAnnotation tannot : newseq.getAnnotation(oannot.label))
296 for (int p = 0, pSize = refseq.getLength(); p < pSize; p++)
298 Annotation orig = oannot.annotations[p], tran = tannot.annotations[p];
299 assertTrue("Mismatch: coil and non coil site " + p, orig == tran
300 || orig != null && tran != null);
303 assertEquals("Mismatch in secondary structure at site " + p,
304 tran.secondaryStructure, orig.secondaryStructure);