X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=test%2Fjalview%2Fstructure%2FStructureSelectionManagerTest.java;h=624548f0a1dc9b11247d8d03d5cd4d6ef087d5ba;hb=046aff3885029c55f22027c6fdbeba8167a3a733;hp=2e001441e203fd63228642bcc55f271953381763;hpb=9c1b1b147d64ebcf62b9e20953cda99fb0c82900;p=jalview.git diff --git a/test/jalview/structure/StructureSelectionManagerTest.java b/test/jalview/structure/StructureSelectionManagerTest.java index 2e00144..624548f 100644 --- a/test/jalview/structure/StructureSelectionManagerTest.java +++ b/test/jalview/structure/StructureSelectionManagerTest.java @@ -20,11 +20,26 @@ */ package jalview.structure; +import static org.junit.Assert.assertArrayEquals; import static org.testng.Assert.assertNotNull; import static org.testng.AssertJUnit.assertEquals; import static org.testng.AssertJUnit.assertTrue; +import java.util.ArrayList; +import java.util.LinkedHashMap; +import java.util.List; +import java.util.Map; +import java.util.SortedMap; +import java.util.TreeMap; + +import org.testng.Assert; +import org.testng.annotations.BeforeClass; +import org.testng.annotations.BeforeMethod; +import org.testng.annotations.Test; + import jalview.analysis.AlignmentUtils; +import jalview.api.structures.JalviewStructureDisplayI; +import jalview.bin.Cache; import jalview.datamodel.AlignedCodonFrame; import jalview.datamodel.AlignmentAnnotation; import jalview.datamodel.AlignmentI; @@ -33,29 +48,21 @@ import jalview.datamodel.PDBEntry; import jalview.datamodel.Sequence; import jalview.datamodel.SequenceFeature; import jalview.datamodel.SequenceI; +import jalview.ext.jmol.JmolCommands; import jalview.gui.AlignFrame; import jalview.gui.Desktop; import jalview.gui.JvOptionPane; +import jalview.gui.SequenceRenderer; import jalview.gui.StructureChooser; import jalview.io.DataSourceType; import jalview.io.FileLoader; import jalview.io.Jalview2xmlBase; import jalview.io.StructureFile; import jalview.util.MapList; +import jalview.ws.DBRefFetcher; import jalview.ws.sifts.SiftsSettings; -import java.util.ArrayList; -import java.util.LinkedHashMap; -import java.util.List; -import java.util.Map; -import java.util.SortedMap; -import java.util.TreeMap; - -import org.testng.Assert; -import org.testng.annotations.BeforeClass; -import org.testng.annotations.BeforeMethod; -import org.testng.annotations.Test; - +@Test(singleThreaded = true) public class StructureSelectionManagerTest extends Jalview2xmlBase { @@ -81,10 +88,12 @@ public class StructureSelectionManagerTest extends Jalview2xmlBase { AlignedCodonFrame acf1 = new AlignedCodonFrame(); acf1.addMap(new Sequence("s1", "ttt"), new Sequence("p1", "p"), - new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1)); + new MapList(new int[] + { 1, 3 }, new int[] { 1, 1 }, 1, 1)); AlignedCodonFrame acf2 = new AlignedCodonFrame(); acf2.addMap(new Sequence("s2", "ttt"), new Sequence("p2", "p"), - new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1)); + new MapList(new int[] + { 1, 3 }, new int[] { 1, 1 }, 1, 1)); ssm.registerMapping(acf1); assertEquals(1, ssm.getSequenceMappings().size()); @@ -109,18 +118,21 @@ public class StructureSelectionManagerTest extends Jalview2xmlBase { AlignedCodonFrame acf1 = new AlignedCodonFrame(); acf1.addMap(new Sequence("s1", "ttt"), new Sequence("p1", "p"), - new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1)); + new MapList(new int[] + { 1, 3 }, new int[] { 1, 1 }, 1, 1)); AlignedCodonFrame acf2 = new AlignedCodonFrame(); acf2.addMap(new Sequence("s2", "ttt"), new Sequence("p2", "p"), - new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1)); + new MapList(new int[] + { 1, 3 }, new int[] { 1, 1 }, 1, 1)); AlignedCodonFrame acf3 = new AlignedCodonFrame(); acf3.addMap(new Sequence("s3", "ttt"), new Sequence("p3", "p"), - new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1)); + new MapList(new int[] + { 1, 3 }, new int[] { 1, 1 }, 1, 1)); - List set1 = new ArrayList(); + List set1 = new ArrayList<>(); set1.add(acf1); set1.add(acf2); - List set2 = new ArrayList(); + List set2 = new ArrayList<>(); set2.add(acf2); set2.add(acf3); @@ -145,14 +157,14 @@ public class StructureSelectionManagerTest extends Jalview2xmlBase @Test(groups = { "Functional" }) public void testSetMapping_seqFeatures() { - SequenceI seq = new Sequence( - "1GAQ|B", + SequenceI seq = new Sequence("1GAQ|B", "ATYNVKLITPEGEVELQVPDDVYILDQAEEDGIDLPYSCRAGSCSSCAGKVVSGSVDQSDQSYLDDGQIADGWVLTCHAYPTSDVVIETHKEEELTGA"); StructureSelectionManager sm = new StructureSelectionManager(); sm.setProcessSecondaryStructure(true); sm.setAddTempFacAnnot(true); StructureFile pmap = sm.setMapping(true, new SequenceI[] { seq }, - new String[] { null }, "examples/1gaq.txt", DataSourceType.FILE); + new String[] + { null }, "examples/1gaq.txt", DataSourceType.FILE, null, null); assertTrue(pmap != null); assertEquals(3, pmap.getSeqs().size()); @@ -179,46 +191,209 @@ public class StructureSelectionManagerTest extends Jalview2xmlBase assertEquals("ALA: 1 1gaqB", sf.getDescription()); } - @Test(groups= {"Network"}) + /** + * Verify that RESNUM sequence features are present after creating a PDB + * mapping from a local file, then that everything stays in the same place + * when the file is viewed. The corner case is that 4IM2 is a fragment of a + * PDB file, which still includes the 'ID' field - a bug in Jalview 2.10.3 + * causes features, annotation and positions to be remapped to the wrong place + * on viewing the structure + */ + @Test(groups = { "Network" }) + public void testMapping_EqualsFeatures() + { + // for some reason 'BeforeMethod' (which should be inherited from + // Jalview2XmlBase isn't always called)... + if (Desktop.instance != null) + Desktop.instance.closeAll_actionPerformed(null); + try + { + Thread.sleep(200); + } catch (Exception foo) + { + } + ; + SequenceI seq = new Sequence("4IM2|A", + "LDFCIRNIEKTVMGEISDIHTKLLRLSSSQGTIE"); + String P4IM2_MISSING = "examples/testdata/4IM2_missing.pdb"; + StructureSelectionManager sm = new StructureSelectionManager(); + sm.setProcessSecondaryStructure(true); + sm.setAddTempFacAnnot(true); + StructureFile pmap = sm.setMapping(true, new SequenceI[] { seq }, + new String[] + { null }, P4IM2_MISSING, DataSourceType.FILE, null, null); + assertTrue(pmap != null); + + assertEquals(1, pmap.getSeqs().size()); + assertEquals("4IM2|A", pmap.getSeqs().get(0).getName()); + + List structuremap1 = new ArrayList<>( + sm.getMapping(P4IM2_MISSING)[0] + .getPDBResNumRanges(seq.getStart(), seq.getEnd())); + + /* + * Verify a RESNUM sequence feature in the PDBfile sequence + * LEU468 - start+0 + * VAL479 - start+11 + * MET486 - start+12 + * GLY496 - start+13 + * GLU516 - start+33 (last) + * + * Expect features and mapping to resolve to same residues. + * Also try creating a view and test again + * + */ + String[] feats = new String[] { "LEU", "468", "VAL", "479", "MET", + "486", "GLY", "496", "GLU", "516" }; + int[] offset = new int[] { 0, 11, 12, 13, 33 }; + + List fdesc = new ArrayList<>(); + for (int f = 0; f < feats.length; f += 2) + { + fdesc.add(feats[f] + ": " + feats[f + 1] + " 4im2A"); + } + SequenceI pdbseq = pmap.getSeqs().get(0); + verifySeqFeats(pdbseq, offset, fdesc); + + /// Now load as a view + + AlignFrame alf = new FileLoader(false).LoadFileWaitTillLoaded( + "examples/testdata/4IM2_missing.pdb", DataSourceType.FILE); + Desktop.addInternalFrame(alf, "examples/testdata/4IM2_missing.pdb", 800, + 400); + AlignmentI pdbal = alf.getViewport().getAlignment(); + SequenceI pdb_viewseq = pdbal.getSequenceAt(0); + assertEquals(pdb_viewseq.getSequenceAsString(), + seq.getSequenceAsString()); + // verify the feature location on the sequence when pdb imported as an + // alignment + verifySeqFeats(pdb_viewseq, offset, fdesc); + + JalviewStructureDisplayI viewr = openStructureViaChooser(alf, + pdb_viewseq, "4IM2"); + + // and check all is good with feature location still + verifySeqFeats(pdb_viewseq, offset, fdesc); + + // finally check positional mapping for sequence and structure + PDBEntry pdbe = seq.getPDBEntry("4IM2"); + StructureSelectionManager apssm = alf.alignPanel + .getStructureSelectionManager(); + StructureMapping[] smap = apssm.getMapping(pdbe.getFile()); + assertNotNull(smap); + assertNotNull(smap[0]); + // find the last position in the alignment sequence - this is not + // 'SequenceI.getEnd()' - which gets the last PDBRESNUM rather than + // SequenceI.getStart() + number of residues in file... + int realSeqEnd = pdb_viewseq.findPosition(pdb_viewseq.getLength()); + List ranges = smap[0].getPDBResNumRanges(pdb_viewseq.getStart(), + realSeqEnd); + assertEquals(structuremap1.size(), ranges.size()); + int tot_mapped = 0; + for (int p = 0; p < ranges.size(); p++) + { + assertArrayEquals(structuremap1.get(p), ranges.get(p)); + tot_mapped += 1 + (structuremap1.get(p)[1] - structuremap1.get(p)[0]); + } + + assertEquals(pdb_viewseq.getLength(), tot_mapped); + + int lastmappedp = StructureMapping.UNASSIGNED_VALUE; + for (int rp = pdb_viewseq.getStart(), rpEnd = pdb_viewseq + .findPosition(pdb_viewseq.getLength() - 1); rp <= rpEnd; rp++) + { + int mappedp = smap[0].getPDBResNum(rp); + if (mappedp != StructureMapping.UNASSIGNED_VALUE) + { + tot_mapped--; + if (lastmappedp == mappedp) + { + Assert.fail("Duplicate mapped position at " + rp + " (dupe = " + + mappedp + ")"); + } + } + } + + Assert.assertEquals(tot_mapped, 0, + "Different number of mapped residues compared to ranges of mapped residues"); + + // positional mapping to atoms for color by structure is still wrong, even + // though panel looks correct. + + String[] smcr = new JmolCommands().colourBySequence(apssm, + new String[] + { pdbe.getFile() }, + new SequenceI[][] + { new SequenceI[] { pdb_viewseq } }, + new SequenceRenderer(alf.alignPanel.getAlignViewport()), + alf.alignPanel); + // Expected - all residues are white + for (String c : smcr) + { + assertTrue(c.contains("color[255,255,255]")); + System.out.println(c); + } + } + + private void verifySeqFeats(SequenceI pdbseq, int[] offset, + List fdesc) + { + for (int o = 0; o < offset.length; o++) + { + int res = pdbseq.findPosition(offset[o]); + List sf = pdbseq.getFeatures().findFeatures(res, res, + "RESNUM"); + assertEquals("Expected sequence feature at position " + res + "(" + + offset[o] + ")", 1, sf.size()); + assertEquals("Wrong description at " + res + "(" + offset[o] + ")", + fdesc.get(o), sf.get(0).getDescription()); + } + + } + + @Test(groups = { "Network" }) public void testAssociatedMappingToSubSeq() throws Exception { - String TEMP_FACTOR_AA="Temperature Factor"; + // currently this test fails if trimming is enabled + Cache.setProperty(DBRefFetcher.TRIM_RETRIEVED_SEQUENCES, + Boolean.FALSE.toString()); + String TEMP_FACTOR_AA = "Temperature Factor"; String PDBID = "4IM2"; - String FullLengthSeq = ">TBK1_HUMAN Serine/threonine-protein kinase TBK1\n" + - "MQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRPVDVQMREFEVLKKLNHKNIVKLFA\n" + - "IEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRV\n" + - "IGEDGQSVYKLTDFGAARELEDDEQFVSLYGTEEYLHPDMYERAVLRKDHQKKYGATVDLWSIGVTFYHAAT\n" + - "GSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEAD\n" + - "QEKCWGFDQFFAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRRLV\n" + - "LEPGRLAQHFPKTTEENPIFVVSREPLNTIGLIYEKISLPKVHPRYDLDGDASMAKAITGVVCYACRIASTL\n" + - "LLYQELMRKGIRWLIELIKDDYNETVHKKTEVVITLDFCIRNIEKTVKVYEKLMKINLEAAELGEISDIHTK\n" + - "LLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLA\n" + - "YNEEQIHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSEEWIRKMLHLRKQLLSLTNQCFDIEEEVSKYQ\n" + - "EYTNELQETLPQKMFTASSGIKHTMTPIYPSSNTLVEMTLGMKKLKEEMEGVVKELAENNHILERFGSLTMD\n" + - "GGLRNVDCL"; + String FullLengthSeq = ">TBK1_HUMAN Serine/threonine-protein kinase TBK1\n" + + "MQSTSNHLWLLSDILGQGATANVFRGRHKKTGDLFAIKVFNNISFLRPVDVQMREFEVLKKLNHKNIVKLFA\n" + + "IEEETTTRHKVLIMEFCPCGSLYTVLEEPSNAYGLPESEFLIVLRDVVGGMNHLRENGIVHRDIKPGNIMRV\n" + + "IGEDGQSVYKLTDFGAARELEDDEQFVSLYGTEEYLHPDMYERAVLRKDHQKKYGATVDLWSIGVTFYHAAT\n" + + "GSLPFRPFEGPRRNKEVMYKIITGKPSGAISGVQKAENGPIDWSGDMPVSCSLSRGLQVLLTPVLANILEAD\n" + + "QEKCWGFDQFFAETSDILHRMVIHVFSLQQMTAHKIYIHSYNTATIFHELVYKQTKIISSNQELIYEGRRLV\n" + + "LEPGRLAQHFPKTTEENPIFVVSREPLNTIGLIYEKISLPKVHPRYDLDGDASMAKAITGVVCYACRIASTL\n" + + "LLYQELMRKGIRWLIELIKDDYNETVHKKTEVVITLDFCIRNIEKTVKVYEKLMKINLEAAELGEISDIHTK\n" + + "LLRLSSSQGTIETSLQDIDSRLSPGGSLADAWAHQEGTHPKDRNVEKLQVLLNCMTEIYYQFKKDKAERRLA\n" + + "YNEEQIHKFDKQKLYYHATKAMTHFTDECVKKYEAFLNKSEEWIRKMLHLRKQLLSLTNQCFDIEEEVSKYQ\n" + + "EYTNELQETLPQKMFTASSGIKHTMTPIYPSSNTLVEMTLGMKKLKEEMEGVVKELAENNHILERFGSLTMD\n" + + "GGLRNVDCL"; /* * annotation exported after importing full length sequence to desktop, opening 4IM2 and selecting 'Add Reference Annotation'. * * Note - tabs must be replaced with \t - Eclipse expands them to spaces otherwise. */ - String FullLengthAnnot = "JALVIEW_ANNOTATION\n" + - "# Created: Mon Feb 05 15:30:20 GMT 2018\n" + - "\n" + - "\n" + - "SEQUENCE_REF\tTBK1_HUMAN\n" - + "LINE_GRAPH\tTemperature Factor\tTemperature Factor for 4im2A\t125.22|128.51|120.35|113.12|122.6|114.44|91.49|102.53|98.22|111.41|111.32|116.64|103.55|100.53|95.07|105.55|114.76|128.29|133.55|142.14|121.12|110.36|95.79|95.39|87.14|99.56|93.55|94.21|100.33|110.68|97.85|82.37|75.87|76.53|77.85|82.49|80.92|96.88|122.58|133.31|160.15|180.51|||||242.88|258.97|247.01|227.12|223.24|211.62|184.65|183.51|168.96|160.04|150.88|131.68|130.43|139.87|148.59|136.57|125.7|96.51|74.49|74.08|85.87|70.93|86.47|101.59|97.51|97.39|117.19|114.27|129.5|112.98|147.52|170.26|154.98|168.18|157.51|131.95|105.85|97.78|97.35|76.51|76.31|72.55|71.43|78.82|79.94|75.04|79.54|77.95|83.56|88.5|71.51|71.73|75.96|82.36|81.75|66.51|67.23|69.35|67.92|54.75|71.19|61.85|65.34|67.97|64.51|67.41|62.28|72.85|72.76|70.64|65.23|71.07|67.73|87.72|64.93|75.92|94.02|99.35|93.71|103.59|106.29|115.46|118.69|147.18|130.62|171.64|158.95|164.11||107.42|88.53|83.52|88.06|94.06|80.82|59.01|59.73|78.89|69.21|70.34|81.95|74.53|60.92|64.65|55.79|75.71|68.86|70.95|75.08|87.76|85.43|105.84|||||||||||||||||137.46|151.33|145.17|122.79|111.56|126.72|124.06|161.75|176.84|180.51|198.49|196.75|187.41||195.23|202.27|203.16|226.55|221.75|193.83||||||172.33|177.97|151.47|132.65|99.22|93.7|91.15|88.24|72.35|70.05|70.0|74.92|66.51|68.37|65.76|70.12|74.97|76.89|80.83|70.21|69.48|79.54|82.65|96.54|114.31|140.46|168.51|176.99|205.08|209.27|155.83|139.41|151.3|129.33|111.31|119.62|121.37|102.26|115.39|129.97|128.65|110.38|110.66|116.1|82.53|84.02|82.17|87.63|86.42|77.23|91.23|95.53|102.21|120.73|133.26|109.67|108.49|93.25|92.85|86.39|95.66|94.92|85.82|80.13|76.17|86.61|78.9|77.97|105.6|70.66|69.35|78.94|66.68|63.03|69.91|79.05|75.43|70.73|70.02|80.57|81.74|77.99|84.1|91.66|92.42|94.03|116.47|132.01|154.55|163.99|161.37|155.23|132.78|109.3|90.38|101.83|99.61|91.68|82.77|86.12|82.73|90.13|85.14|79.54|74.27|74.06|72.88|86.34|72.0|69.32|60.9|68.15|52.99|63.53|61.3|66.01|68.28|77.41|71.52|67.18|66.17|71.51|65.47|52.63|65.08|66.37|73.76|77.79|67.58|79.53|84.75|87.42|78.9|79.19|85.57|73.67|80.56|86.19|72.17|66.27|72.8|86.28|78.89|74.5|90.6|80.42|92.5|92.84|96.18|92.08|88.5|87.25|64.6|68.95|65.56|67.55|71.62|78.24|84.95|71.35|86.41|84.73|94.41|95.09|84.74|87.64|88.85|75.1|86.42|79.28|73.14|78.54|80.81|60.66|67.93|71.64|59.85|64.7|61.22|63.84|65.9|62.18|74.95|72.92|93.37|90.47|96.0|93.8|88.46|79.78|83.4|66.55|68.7|73.2|78.76|85.67|84.8|89.59|96.52|79.53|103.51|134.72|126.7|145.31|156.17|149.35|128.48|117.29|118.98|131.59|109.36|90.39|87.68|91.81|78.77|80.11|91.39|75.57|78.98|71.53|76.85|70.9|64.71|73.55|73.45|60.0|69.92|57.89|69.07|66.45|62.85|57.83|57.89|66.4|61.61|60.85|66.47|63.53|63.84|65.96|73.06|70.82|64.51|63.66|73.37|73.59|68.09|78.93|76.99|75.05|71.32|88.4|78.88|93.08|110.61|94.32|99.24|128.99|129.49|132.74|124.21|120.32|142.06|166.41|149.87|153.29|172.19|165.89|181.6|223.11|237.73|176.41|171.09|189.65|188.61|154.84|142.72|154.25|170.99|175.65|||||||||||||||||158.07|170.73|167.93|198.47|212.36|181.71|157.69|163.31|138.96|120.29|131.63|152.26|125.06|136.66|148.97|129.68|120.52|135.31|136.05|119.39|124.18|128.94|123.02|103.37|128.44|134.12|118.88|120.94|130.38|124.67|112.21|113.69|123.65|132.06|114.97|110.75|92.38|101.2|103.25|94.84|85.3|82.19|89.81|98.81|83.03|68.91|65.24|70.31|63.49|86.38|71.07|62.65|63.95|66.98|58.06|68.28|62.11|63.86|67.4|68.69|69.57|68.03|74.23|75.66|70.67|81.08|81.31|82.49|88.15|95.99|92.97|100.01|113.18|122.37|110.99|122.19|159.27|147.74|133.96|111.2|115.64|126.55|107.15|102.85|117.06|116.56|109.55|96.82|98.92|96.53|86.0|88.11|92.76|85.77|79.41|93.06|86.96|76.35|72.37|74.19|68.6|67.46|74.47|76.25|66.73|73.18|75.2|88.21|84.93|75.04|71.09|82.6|80.03|76.22|75.76|83.72|75.85|79.36|90.35|86.9|78.24|95.64|97.38|86.41|85.02|91.87|87.36|77.56|81.25|91.66|83.65|77.67|85.07|89.21|92.66|92.46|89.0|100.83|96.71|94.81|101.37|111.28|124.48|119.73|127.81|134.41|132.4|140.32|140.86|166.52|160.16|168.39|176.74|174.63|172.86|168.55|155.9|132.71|113.44|113.49|123.9|151.11|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||\n" - + - "\n" + - ""; - AlignFrame alf_full=new - FileLoader(false).LoadFileWaitTillLoaded(FullLengthSeq,DataSourceType.PASTE); - alf_full.loadJalviewDataFile(FullLengthAnnot, DataSourceType.PASTE, null, null); + String FullLengthAnnot = "JALVIEW_ANNOTATION\n" + + "# Created: Mon Feb 05 15:30:20 GMT 2018\n" + + "# Updated: Fri Feb 09 17:05:17 GMT 2018\n" + "\n" + "\n" + + "SEQUENCE_REF\tTBK1_HUMAN\n" + + "LINE_GRAPH\tTemperature Factor\tTemperature Factor for 4im2A\t125.22|128.51|120.35|113.12|122.6|114.44|91.49|102.53|98.22|111.41|111.32|116.64|103.55|100.53|95.07|105.55|114.76|128.29|133.55|142.14|121.12|110.36|95.79|95.39|87.14|99.56|93.55|94.21|100.33|110.68|97.85|82.37|75.87|76.53|77.85|82.49|80.92|96.88|122.58|133.31|160.15|180.51|||||242.88|258.97|247.01|227.12|223.24|211.62|184.65|183.51|168.96|160.04|150.88|131.68|130.43|139.87|148.59|136.57|125.7|96.51|74.49|74.08|85.87|70.93|86.47|101.59|97.51|97.39|117.19|114.27|129.5|112.98|147.52|170.26|154.98|168.18|157.51|131.95|105.85|97.78|97.35|76.51|76.31|72.55|71.43|78.82|79.94|75.04|79.54|77.95|83.56|88.5|71.51|71.73|75.96|82.36|81.75|66.51|67.23|69.35|67.92|54.75|71.19|61.85|65.34|67.97|64.51|67.41|62.28|72.85|72.76|70.64|65.23|71.07|67.73|87.72|64.93|75.92|94.02|99.35|93.71|103.59|106.29|115.46|118.69|147.18|130.62|171.64|158.95|164.11||107.42|88.53|83.52|88.06|94.06|80.82|59.01|59.73|78.89|69.21|70.34|81.95|74.53|60.92|64.65|55.79|75.71|68.86|70.95|75.08|87.76|85.43|105.84|||||||||||||||||137.46|151.33|145.17|122.79|111.56|126.72|124.06|161.75|176.84|180.51|198.49|196.75|187.41||195.23|202.27|203.16|226.55|221.75|193.83||||||172.33|177.97|151.47|132.65|99.22|93.7|91.15|88.24|72.35|70.05|70.0|74.92|66.51|68.37|65.76|70.12|74.97|76.89|80.83|70.21|69.48|79.54|82.65|96.54|114.31|140.46|168.51|176.99|205.08|209.27|155.83|139.41|151.3|129.33|111.31|119.62|121.37|102.26|115.39|129.97|128.65|110.38|110.66|116.1|82.53|84.02|82.17|87.63|86.42|77.23|91.23|95.53|102.21|120.73|133.26|109.67|108.49|93.25|92.85|86.39|95.66|94.92|85.82|80.13|76.17|86.61|78.9|77.97|105.6|70.66|69.35|78.94|66.68|63.03|69.91|79.05|75.43|70.73|70.02|80.57|81.74|77.99|84.1|91.66|92.42|94.03|116.47|132.01|154.55|163.99|161.37|155.23|132.78|109.3|90.38|101.83|99.61|91.68|82.77|86.12|82.73|90.13|85.14|79.54|74.27|74.06|72.88|86.34|72.0|69.32|60.9|68.15|52.99|63.53|61.3|66.01|68.28|77.41|71.52|67.18|66.17|71.51|65.47|52.63|65.08|66.37|73.76|77.79|67.58|79.53|84.75|87.42|78.9|79.19|85.57|73.67|80.56|86.19|72.17|66.27|72.8|86.28|78.89|74.5|90.6|80.42|92.5|92.84|96.18|92.08|88.5|87.25|64.6|68.95|65.56|67.55|71.62|78.24|84.95|71.35|86.41|84.73|94.41|95.09|84.74|87.64|88.85|75.1|86.42|79.28|73.14|78.54|80.81|60.66|67.93|71.64|59.85|64.7|61.22|63.84|65.9|62.18|74.95|72.92|93.37|90.47|96.0|93.8|88.46|79.78|83.4|66.55|68.7|73.2|78.76|85.67|84.8|89.59|96.52|79.53|103.51|134.72|126.7|145.31|156.17|149.35|128.48|117.29|118.98|131.59|109.36|90.39|87.68|91.81|78.77|80.11|91.39|75.57|78.98|71.53|76.85|70.9|64.71|73.55|73.45|60.0|69.92|57.89|69.07|66.45|62.85|57.83|57.89|66.4|61.61|60.85|66.47|63.53|63.84|65.96|73.06|70.82|64.51|63.66|73.37|73.59|68.09|78.93|76.99|75.05|71.32|88.4|78.88|93.08|110.61|94.32|99.24|128.99|129.49|132.74|124.21|120.32|142.06|166.41|149.87|153.29|172.19|165.89|181.6|223.11|237.73|176.41|171.09|189.65|188.61|154.84|142.72|154.25|170.99|175.65|||||||110.61||||||||||158.07|170.73|167.93|198.47|212.36|181.71|157.69|163.31|138.96|120.29|131.63|152.26|125.06|136.66|148.97|129.68|120.52|135.31|136.05|119.39|124.18|128.94|123.02|103.37|128.44|134.12|118.88|120.94|130.38|124.67|112.21|113.69|123.65|132.06|114.97|110.75|92.38|101.2|103.25|94.84|85.3|82.19|89.81|98.81|83.03|68.91|65.24|70.31|63.49|86.38|71.07|62.65|63.95|66.98|58.06|68.28|62.11|63.86|67.4|68.69|69.57|68.03|74.23|75.66|70.67|81.08|81.31|82.49|88.15|95.99|92.97|100.01|113.18|122.37|110.99|122.19|159.27|147.74|133.96|111.2|115.64|126.55|107.15|102.85|117.06|116.56|109.55|96.82|98.92|96.53|86.0|88.11|92.76|85.77|79.41|93.06|86.96|76.35|72.37|74.19|68.6|67.46|74.47|76.25|66.73|73.18|75.2|88.21|84.93|75.04|71.09|82.6|80.03|76.22|75.76|83.72|75.85|79.36|90.35|86.9|78.24|95.64|97.38|86.41|85.02|91.87|87.36|77.56|81.25|91.66|83.65|77.67|85.07|89.21|92.66|92.46|89.0|100.83|96.71|94.81|101.37|111.28|124.48|119.73|127.81|134.41|132.4|140.32|140.86|166.52|160.16|168.39|176.74|174.63|172.86|168.55|155.9|132.71|113.44|113.49|123.9|151.11|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||\n" + + "\n" + ""; + AlignFrame alf_full = new FileLoader(false) + .LoadFileWaitTillLoaded(FullLengthSeq, DataSourceType.PASTE); + alf_full.loadJalviewDataFile(FullLengthAnnot, DataSourceType.PASTE, + null, null); AlignmentI al_full = alf_full.getViewport().getAlignment(); - AlignmentAnnotation fullseq_tf = al_full.findAnnotations(al_full.getSequences().get(0), null, TEMP_FACTOR_AA).iterator() - .next(); + AlignmentAnnotation fullseq_tf = al_full + .findAnnotations(al_full.getSequences().get(0), null, + TEMP_FACTOR_AA) + .iterator().next(); assertNotNull(fullseq_tf); - + // getMappingFor // AlignmentI al_full=alf_full.getViewport().getAlignment(); // @@ -238,36 +413,16 @@ public class StructureSelectionManagerTest extends Jalview2xmlBase AlignmentI al = alf.getViewport().getAlignment(); SequenceI seq = al.getSequenceAt(0); assertEquals(470, seq.getStart()); - SequenceI[] selectedSeqs = new SequenceI[] { seq }; - // load 4IM2 (full length, SIFTS) SiftsSettings.setMapWithSifts(true); StructureImportSettings.setProcessSecondaryStructure(true); StructureImportSettings.setVisibleChainAnnotation(true); + JalviewStructureDisplayI sview = openStructureViaChooser(alf, seq, + PDBID); - StructureChooser schoose = new StructureChooser(selectedSeqs, seq, - alf.getViewport().getAlignPanel()); - - try - { - Thread.sleep(5000); - } catch (InterruptedException q) - { - } - ; - schoose.selectStructure(PDBID); - schoose.ok_ActionPerformed(); - try - { - Thread.sleep(10000); - } catch (InterruptedException q) - { - } - ; + AlignmentAnnotation subseq_tf = null; + assertTrue(seq.getDBRefs() != null && seq.getDBRefs().size() > 0); - AlignmentAnnotation subseq_tf=null; - assertTrue(seq.getDBRefs() != null && seq.getDBRefs().length > 0); - if (!al.findAnnotations(seq, null, TEMP_FACTOR_AA).iterator().hasNext()) { // FIXME JAL-2321 - don't see reference annotation on alignment the first @@ -279,7 +434,7 @@ public class StructureSelectionManagerTest extends Jalview2xmlBase AlignmentUtils.findAddableReferenceAnnotations(al.getSequences(), tipEntries, candidates, al); AlignmentUtils.addReferenceAnnotations(candidates, al, null); - + // FAILS BECAUSE LABEL HAS PDB ID STRING if (!al.findAnnotations(seq, null, TEMP_FACTOR_AA).iterator() .hasNext()) { @@ -294,18 +449,12 @@ public class StructureSelectionManagerTest extends Jalview2xmlBase // verify location of secondary structure annotation // Specific positions: LYS477 (h),THR478 (no helix), ... GLY496(no helix), // GLU497 (helix), - PDBEntry pdbe = seq.getPDBEntry(PDBID); - StructureMapping[] sm = alf.alignPanel.getStructureSelectionManager() - .getMapping(pdbe.getFile()); - assertNotNull(sm); - assertNotNull(sm[0]); - - List ranges = sm[0].getPDBResNumRanges(seq.getStart(),seq.getEnd()); + // check there is or is not a tempfactor for each mapped position, and that // values are equal for those positions. - for (int p=seq.getStart();p<=seq.getEnd();p++) + for (int p = seq.getStart(); p <= seq.getEnd(); p++) { - Annotation orig,subseq; + Annotation orig, subseq; orig = fullseq_tf.getAnnotationForPosition(p); subseq = subseq_tf.getAnnotationForPosition(p); if (orig == null) @@ -323,7 +472,28 @@ public class StructureSelectionManagerTest extends Jalview2xmlBase ; } - + } + + private JalviewStructureDisplayI openStructureViaChooser(AlignFrame alf, + SequenceI seq, String pDBID) + { + + SequenceI[] selectedSeqs = new SequenceI[] { seq }; + + StructureChooser schoose = new StructureChooser(selectedSeqs, seq, + alf.getViewport().getAlignPanel()); + + try + { + Thread.sleep(5000); + } catch (InterruptedException q) + { + } + ; + Assert.assertTrue(schoose.selectStructure(pDBID), + "Couldn't select structure via structure chooser: " + pDBID); + schoose.showStructures(true); + return schoose.getOpenedStructureViewer(); } }