From: tcofoegbu Date: Wed, 14 Jun 2017 12:25:28 +0000 (+0100) Subject: JAL-2136 New Phyre2 branch + attempt to resynced with develop X-Git-Url: http://source.jalview.org/gitweb/?a=commitdiff_plain;h=c51dbe7933683b64548f5353e67561d2b5e377f7;p=jalview.git JAL-2136 New Phyre2 branch + attempt to resynced with develop --- c51dbe7933683b64548f5353e67561d2b5e377f7 diff --cc resources/lang/Messages.properties index ee08b56,7bf0474..608db06 --- a/resources/lang/Messages.properties +++ b/resources/lang/Messages.properties @@@ -1300,16 -1299,7 +1300,19 @@@ label.edit_sequence_url_link = Edit seq warn.name_cannot_be_duplicate = User-defined URL names must be unique and cannot be MIRIAM ids label.invalid_name = Invalid Name ! label.output_seq_details = Output Sequence Details to list all database references + label.phyre2_model_prediction = 3D Protein Model prediction with Phyre2 + label.run_phyre2_prediction = Run Phyre2 Prediction + status.obtaining_mapping_with_phyre2_template_alignment = Obtaining mapping with Phyre2 Template alignment label.urllinks = Links +label.default_cache_size = Default Cache Size +action.clear_cached_items = Clear Cached Items +label.togglehidden = Show hidden regions +label.quality_descr = Alignment Quality based on Blosum62 scores +label.conservation_descr = Conservation of total alignment less than {0}% gaps +label.consensus_descr = PID +label.complement_consensus_descr = PID for cDNA +label.strucconsensus_descr = PID for base pairs +label.occupancy_descr = Number of aligned positions +label.show_experimental = Enable experimental features +label.show_experimental_tip = Enable any new and currently 'experimental' features (see Latest Release Notes for details) +label.warning_hidden = Warning: {0} {1} is currently hidden diff --cc src/jalview/api/SiftsClientI.java index 367a0de,3497c3f..6ca85b0 --- a/src/jalview/api/SiftsClientI.java +++ b/src/jalview/api/SiftsClientI.java @@@ -21,8 -21,7 +21,8 @@@ package jalview.api; import jalview.datamodel.SequenceI; -import jalview.structure.StructureMappingClient.StructureMappingException; +import jalview.structure.StructureMapping; - import jalview.ws.sifts.MappingOutputPojo; ++import jalview.structures.models.MappingOutputModel; import jalview.ws.sifts.SiftsException; import jalview.xml.binding.sifts.Entry.Entity; @@@ -93,29 -92,7 +93,29 @@@ public interface SiftsClient */ public boolean isAccessionMatched(String accessionId); + /** + * + * @param mop + * MappingOutputPojo + * @return Sequence<->Structure mapping as int[][] + * @throws SiftsException + */ - public StringBuilder getMappingOutput(MappingOutputPojo mop) ++ public StringBuilder getMappingOutput(MappingOutputModel mop) + throws SiftsException; + /** + * + * @param seq + * sequence to generate mapping against the structure + * @param pdbFile + * PDB file for the mapping + * @param chain + * the chain of the entry to use for mapping + * @return StructureMapping + * @throws SiftsException + */ + public StructureMapping getSiftsStructureMapping(SequenceI seq, + String pdbFile, String chain) throws SiftsException; /** * Get residue by residue mapping for a given Sequence and SIFTs entity diff --cc src/jalview/ext/jmol/JalviewJmolBinding.java index 5de554b,955b4f2..720daaa --- a/src/jalview/ext/jmol/JalviewJmolBinding.java +++ b/src/jalview/ext/jmol/JalviewJmolBinding.java @@@ -24,9 -24,10 +24,10 @@@ import jalview.api.AlignmentViewPanel import jalview.api.FeatureRenderer; import jalview.api.SequenceRenderer; import jalview.datamodel.AlignmentI; -import jalview.datamodel.ColumnSelection; +import jalview.datamodel.HiddenColumns; import jalview.datamodel.PDBEntry; import jalview.datamodel.SequenceI; + import jalview.gui.IProgressIndicator; import jalview.io.DataSourceType; import jalview.io.StructureFile; import jalview.schemes.ColourSchemeI; diff --cc src/jalview/io/AnnotationFile.java index c3e71da,a22b7a4..49e99a1 --- a/src/jalview/io/AnnotationFile.java +++ b/src/jalview/io/AnnotationFile.java @@@ -26,9 -26,12 +26,13 @@@ import jalview.datamodel.AlignmentAnnot import jalview.datamodel.AlignmentI; import jalview.datamodel.Annotation; import jalview.datamodel.ColumnSelection; + import jalview.datamodel.DynamicData; + import jalview.datamodel.DynamicData.DataType; import jalview.datamodel.GraphLine; +import jalview.datamodel.HiddenColumns; import jalview.datamodel.HiddenSequences; + import jalview.datamodel.PDBEntry; + import jalview.datamodel.PDBEntry.Type; import jalview.datamodel.SequenceGroup; import jalview.datamodel.SequenceI; import jalview.schemes.ColourSchemeI; @@@ -692,9 -708,10 +716,10 @@@ public class AnnotationFil return readAnnotationFile(al, null, file, sourceType); } - public boolean readAnnotationFile(AlignmentI al, ColumnSelection colSel, + public boolean readAnnotationFile(AlignmentI al, HiddenColumns hidden, String file, DataSourceType sourceType) { + baseUri = ""; BufferedReader in = null; try { @@@ -738,13 -776,8 +784,8 @@@ return false; } - long nlinesread = 0; - - String lastread = ""; - - private static String GRAPHLINE = "GRAPHLINE", COMBINE = "COMBINE"; - public boolean parseAnnotationFrom(AlignmentI al, ColumnSelection colSel, + public boolean parseAnnotationFrom(AlignmentI al, HiddenColumns hidden, BufferedReader in) throws Exception { nlinesread = 0; @@@ -1188,7 -1266,100 +1274,101 @@@ return modified; } ++ + /** + * Resolve structural model to a reference sequence and register it to + * StructureSelectionManager + * + * @param al + * @param querySequence + * @param templateSeq + * @param structModelHeader + * @param structModelData + * @return true if model and sequence was added + */ + static boolean processStructModel(AlignmentI al, SequenceI querySequence, + SequenceI templateSeq, + String[] structModelHeader, + String[] structModelData, String baseUri) + { + String warningMessage = null; + boolean added = false; + try { + String structureModelFile = resolveAbsolutePath(structModelData[2], + baseUri); + String fastaMappingFile = resolveAbsolutePath(structModelData[3], + baseUri); + // System.out.println("Model File >> " + structureModelFile); + // System.out.println("Fasta File >> " + fastaMappingFile); + String modelName = StructureFile.safeName(structureModelFile); + PDBEntry phyre2PDBEntry = new PDBEntry(modelName, " ", + Type.PDB, + structureModelFile); + List phyreDD = generatePhyreDynamicDataList( + structModelHeader, structModelData); + phyre2PDBEntry.setProperty("DYNAMIC_DATA_PHYRE2", phyreDD); + templateSeq.getDatasetSequence().addPDBId(phyre2PDBEntry); + if (querySequence != null) + { + querySequence.getDatasetSequence().addPDBId(phyre2PDBEntry); + } + StructureSelectionManager ssm = StructureSelectionManager + .getStructureSelectionManager(); + ssm.registerPhyre2Template(structureModelFile, fastaMappingFile); + added = true; + + } catch (Exception x) + { + warningMessage = x.toString(); + } finally { + if (warningMessage !=null) + { + System.err.println("Warnings whilst processing STRUCTMODEL: "+warningMessage); + } + } + return added; + } + + static List generatePhyreDynamicDataList( + String[] headerArray, + String[] dataArray) + { + + if (headerArray == null || dataArray == null) + { + throw new IllegalArgumentException( + "Header or data arrays must not be null"); + } + + if (headerArray.length != dataArray.length) + { + throw new IllegalArgumentException( + "Header and data arrays must be of same lenght"); + } + List dynamicDataList = new ArrayList(); + int x = 0; + for (String data : dataArray) + { + // first four column should be hidden; + boolean show = (x > 4); + dynamicDataList.add(new DynamicData(headerArray[x], data, DataType.S, + "PHYRE2", show)); + x++; + } + return dynamicDataList; + } + + static String resolveAbsolutePath(String relURI, String _baseUri) + { + if (relURI.indexOf(":/") > -1 || relURI.startsWith("/") + || "".equals(_baseUri) || relURI.startsWith(_baseUri)) + { + return relURI; + } + return _baseUri + relURI; + } + - private void parseHideCols(ColumnSelection colSel, String nextToken) + private void parseHideCols(HiddenColumns hidden, String nextToken) { StringTokenizer inval = new StringTokenizer(nextToken, ","); while (inval.hasMoreTokens()) diff --cc src/jalview/io/StructureFile.java index ab220f0,63a8476..ab0f299 --- a/src/jalview/io/StructureFile.java +++ b/src/jalview/io/StructureFile.java @@@ -406,10 -406,9 +406,10 @@@ public abstract class StructureFile ext * make a friendly ID string. * * @param dataName - * @return truncated dataName to after last '/' + * @return truncated dataName to after last '/' and pruned .extension if + * present */ - protected String safeName(String dataName) + public static String safeName(String dataName) { int p = 0; while ((p = dataName.indexOf("/")) > -1 && p < dataName.length()) diff --cc src/jalview/jbgui/GStructureChooser.java index 041fefd,e4e73d1..d9d863a --- a/src/jalview/jbgui/GStructureChooser.java +++ b/src/jalview/jbgui/GStructureChooser.java @@@ -662,19 -701,6 +701,21 @@@ public abstract class GStructureChoose private boolean addSeparatorAfter; ++ + /** + * Model for structure filter option + * + * @param name + * - the name of the Option + * @param value + * - the value of the option + * @param view + * - the category of the filter option + * @param addSeparatorAfter + * - if true, a horizontal separator is rendered immediately after + * this filter option, otherwise + */ ++ public FilterOption(String name, String value, String view, boolean addSeparatorAfter) { @@@ -844,13 -870,12 +885,21 @@@ return cmb_filterOption; } + + /** + * Custom ListCellRenderer for adding a separator between different categories + * of structure chooser filter option drop-down. + * + * @author tcnofoegbu + * + */ ++ + public JTable getPhyreResultTable() + { + return tbl_phyre2_summary; + } + ++ public abstract class CustomComboSeparatorsRenderer implements ListCellRenderer { diff --cc src/jalview/structure/StructureSelectionManager.java index db0b47e,59f37d9..5645057 --- a/src/jalview/structure/StructureSelectionManager.java +++ b/src/jalview/structure/StructureSelectionManager.java @@@ -386,11 -402,10 +404,12 @@@ public class StructureSelectionManage boolean isMapUsingSIFTs = SiftsSettings.isMapWithSifts(); try { - sourceType = AppletFormatAdapter.checkProtocol(pdbFile); - pdb = new JmolParser(pdbFile, sourceType); - pdb = new JmolParser(pdbFile, protocol); ++ pdb = new JmolParser(pdbFile, ++ AppletFormatAdapter.checkProtocol(pdbFile)); ++ if (pdb.getId() != null && pdb.getId().trim().length() > 0 - && DataSourceType.FILE == sourceType) + && DataSourceType.FILE == protocol) { registerPDBFile(pdb.getId().trim(), pdbFile); } @@@ -457,9 -472,9 +476,9 @@@ * Attempt pairwise alignment of the sequence with each chain in the PDB, * and remember the highest scoring chain */ - int max = -10; + float max = -10; AlignSeq maxAlignseq = null; - String maxChainId = " "; + String maxChainId = StructureMapping.NO_CHAIN; // space PDBChain maxChain = null; boolean first = true; for (PDBChain chain : pdb.getChains()) @@@ -614,10 -658,10 +662,10 @@@ private StructureMapping getStructureMapping(SequenceI seq, String pdbFile, String targetChainId, StructureFile pdb, PDBChain maxChain, jalview.datamodel.Mapping sqmpping, - AlignSeq maxAlignseq) throws SiftsException + AlignSeq maxAlignseq) throws Exception { StructureMapping curChainMapping = siftsClient - .getStructureMapping(seq, pdbFile, targetChainId); + .getSiftsStructureMapping(seq, pdbFile, targetChainId); try { PDBChain chain = pdb.findChain(targetChainId); diff --cc src/jalview/ws/phyre2/Phyre2Client.java index 0000000,80dc841..71cf920 mode 000000,100644..100644 --- a/src/jalview/ws/phyre2/Phyre2Client.java +++ b/src/jalview/ws/phyre2/Phyre2Client.java @@@ -1,0 -1,430 +1,434 @@@ + package jalview.ws.phyre2; + ++import jalview.analysis.scoremodels.ScoreMatrix; ++import jalview.analysis.scoremodels.ScoreModels; + import jalview.datamodel.AlignmentI; + import jalview.datamodel.SequenceI; + import jalview.fts.core.DecimalFormatTableCellRenderer; + import jalview.io.AppletFormatAdapter; + import jalview.io.DataSourceType; + import jalview.io.FileFormat; + import jalview.io.FormatAdapter; + import jalview.io.StructureFile; -import jalview.schemes.ResidueProperties; + import jalview.structure.StructureMapping; + import jalview.structure.StructureMappingClient; + import jalview.structures.models.MappingOutputModel; + import jalview.util.Comparison; + import jalview.util.Format; + + import java.io.BufferedReader; + import java.io.FileReader; + import java.io.IOException; + import java.io.PrintStream; + import java.util.ArrayList; + import java.util.HashMap; + import java.util.List; + + import javax.swing.JTable; + import javax.swing.table.DefaultTableModel; + + public class Phyre2Client extends StructureMappingClient + { + private final static String NEWLINE = System.lineSeparator(); + + private String fastaMappingFile; + ++ ScoreMatrix pam250 = ScoreModels.getInstance().getPam250(); ++ + public Phyre2Client(StructureFile structureFile) + { + this.structureFile = structureFile; + } + + public StructureMapping getStructureMapping(SequenceI seq, + String pdbFile, String fMappingFile, String chain) + { + this.fastaMappingFile = fMappingFile; + return getStructureMapping(seq, pdbFile, chain); + } + + @Override + public StructureMapping getStructureMapping(SequenceI seq, + String pdbFile, String chain) + { + final StringBuilder mappingDetails = new StringBuilder(128); + PrintStream ps = new PrintStream(System.out) + { + @Override + public void print(String x) + { + mappingDetails.append(x); + } + + @Override + public void println() + { + mappingDetails.append(NEWLINE); + } + }; + HashMap mapping = getPhyre2FastaMapping(seq, ps); + + String mappingOutput = mappingDetails.toString(); + StructureMapping phyre2ModelMapping = new StructureMapping(seq, + pdbFile, structureFile.getId(), chain, mapping, mappingOutput); + return phyre2ModelMapping; + } + + public HashMap getPhyre2FastaMapping(SequenceI inputSeq, + java.io.PrintStream os) + { + HashMap mapping = new HashMap(); + AlignmentI seq2Phyre2ModelFastaMapping = null; + try + { + String fastaFile = getFastaMappingFile(); + DataSourceType protocol = AppletFormatAdapter + .checkProtocol(fastaFile); + seq2Phyre2ModelFastaMapping = new FormatAdapter().readFile(fastaFile, + protocol, FileFormat.Fasta); + } catch (IOException e1) + { + e1.printStackTrace(); + } + SequenceI[] seqs = seq2Phyre2ModelFastaMapping.getSequencesArray(); + SequenceI tSequenceRes = seqs[0]; + SequenceI tStructureRes = seqs[1]; + + // Essential to resolve fastaAlignment to input sequence and model sequence + // coordinates + tSequenceRes.setStart(inputSeq.getStart()); + tSequenceRes.setEnd(inputSeq.getEnd()); + + tStructureRes.setStart(structureFile.getSeqsAsArray()[0].getStart()); + tStructureRes.setEnd(structureFile.getSeqsAsArray()[0].getEnd()); + try + { + int sequenceResLength = tSequenceRes.getLength(); + int structureResLength = tStructureRes.getLength(); + if (sequenceResLength == structureResLength) + { + int prevStructResNum = -1; + int alignmentLength = sequenceResLength + tSequenceRes.getStart(); + for (int x = 0; x < alignmentLength; x++) + { + int alignSeqResidueIndex = tSequenceRes.findIndex(x); + int structResNum = tStructureRes + .findPosition(alignSeqResidueIndex); + int sequenceResNum = tSequenceRes + .findPosition(alignSeqResidueIndex - 1); + if (structResNum != prevStructResNum) + { + // System.out.println(sequenceResNum + " : " + prevStructResNum); + mapping.put(sequenceResNum, new int[] { prevStructResNum, + StructureMapping.UNASSIGNED }); + } + prevStructResNum = structResNum; + } + } + } catch (Exception e) + { + e.printStackTrace(); + } + + /* + * now populate atom positions for structure residues (and remove + * residue if atom position cannot be found) + */ + try + { + populateAtomPositions(" ", mapping); + } catch (IllegalArgumentException e) + { + e.printStackTrace(); + } catch (StructureMappingException e) + { + e.printStackTrace(); + } + + if (os != null) + { + MappingOutputModel mop = new MappingOutputModel(); + mop.setSeqStart(tSequenceRes.getStart()); + mop.setSeqEnd(tSequenceRes.getEnd()); + mop.setSeqName(tSequenceRes.getName()); + mop.setSeqResidue(tSequenceRes.getSequenceAsString()); + + mop.setStrStart(tStructureRes.getStart()); + mop.setStrEnd(tStructureRes.getEnd()); + mop.setStrName(tStructureRes.getName()); + mop.setStrResidue(tStructureRes.getSequenceAsString()); + + mop.setType("pep"); + try + { + os.print(getMappingOutput(mop).toString()); + } catch (Exception e) + { + e.printStackTrace(); + } + os.println(); + } + return mapping; + } + + private String getFastaMappingFile() + { + return fastaMappingFile; + } + + void setFastaMappingFile(String fastaMappingFile) + { + this.fastaMappingFile = fastaMappingFile; + } + + @Override + public StringBuffer getMappingOutput(MappingOutputModel mp) + throws StructureMappingException + { + String seqRes = mp.getSeqResidue(); + String seqName = mp.getSeqName(); + int sStart = mp.getSeqStart(); + int sEnd = mp.getSeqEnd(); + + String strRes = mp.getStrResidue(); + String strName = mp.getStrName(); + int pdbStart = mp.getStrStart(); + int pdbEnd = mp.getStrEnd(); + + String type = mp.getType(); + + int maxid = (seqName.length() >= strName.length()) ? seqName.length() + : strName.length(); + int len = 72 - maxid - 1; + + int nochunks = ((seqRes.length()) / len) + + ((seqRes.length()) % len > 0 ? 1 : 0); + // output mappings + StringBuffer output = new StringBuffer(); + output.append(NEWLINE); + output.append("Sequence \u27f7 Structure mapping details").append( + NEWLINE); + output.append("Method: Phyre2 Alignment"); + output.append(NEWLINE).append(NEWLINE); + + output.append(new Format("%" + maxid + "s").form(seqName)); + output.append(" : "); + output.append(String.valueOf(sStart)); + output.append(" - "); + output.append(String.valueOf(sEnd)); + output.append(" Maps to "); + output.append(NEWLINE); + output.append(new Format("%" + maxid + "s").form(strName)); + output.append(" : "); + output.append(String.valueOf(pdbStart)); + output.append(" - "); + output.append(String.valueOf(pdbEnd)); + output.append(NEWLINE).append(NEWLINE); + + int matchedSeqCount = 0; + for (int j = 0; j < nochunks; j++) + { + // Print the first aligned sequence + output.append(new Format("%" + (maxid) + "s").form(seqName)).append( + " "); + + for (int i = 0; i < len; i++) + { + if ((i + (j * len)) < seqRes.length()) + { + output.append(seqRes.charAt(i + (j * len))); + } + } + + output.append(NEWLINE); + output.append(new Format("%" + (maxid) + "s").form(" ")).append(" "); + + // Print out the matching chars + for (int i = 0; i < len; i++) + { + try + { ++ char c1 = seqRes.charAt(i + (j * len)); ++ char c2 = strRes.charAt(i + (j * len)); + if ((i + (j * len)) < seqRes.length()) + { + boolean sameChar = Comparison.isSameResidue( + seqRes.charAt(i + (j * len)), + strRes.charAt(i + (j * len)), false); + if (sameChar + && !jalview.util.Comparison.isGap(seqRes.charAt(i + + (j * len)))) + { + matchedSeqCount++; + output.append("|"); + } + else if (type.equals("pep")) + { - if (ResidueProperties.getPAM250(seqRes.charAt(i + (j * len)), - strRes.charAt(i + (j * len))) > 0) ++ if (pam250.getPairwiseScore(c1, c2) > 0) + { + output.append("."); + } + else + { + output.append(" "); + } + } + else + { + output.append(" "); + } + } + } catch (IndexOutOfBoundsException e) + { + continue; + } + } + // Now print the second aligned sequence + output = output.append(NEWLINE); + output = output.append(new Format("%" + (maxid) + "s").form(strName)) + .append(" "); + for (int i = 0; i < len; i++) + { + if ((i + (j * len)) < strRes.length()) + { + output.append(strRes.charAt(i + (j * len))); + } + } + output.append(NEWLINE).append(NEWLINE); + } + float pid = (float) matchedSeqCount / seqRes.length() * 100; + output.append("Length of alignment = " + seqRes.length()).append( + NEWLINE); + output.append(new Format("Percentage ID = %2.2f").form(pid)); + return output; + } + + + public static List parsePhyreCrudeList(String crudeList) + { + List phyre2Results = new ArrayList(); + try (BufferedReader br = new BufferedReader(new FileReader(crudeList))) + { + String line; + while ((line = br.readLine()) != null) + { + String[] lineData = line.split(" "); + Phyre2SummaryPojo psp = new Phyre2SummaryPojo(); + psp.setSerialNo(Integer.valueOf(lineData[0])); + psp.setTemplateId(lineData[1]); + psp.setConfidence(100 * Double.valueOf(lineData[2])); + psp.setPid(Integer.valueOf(lineData[3])); + psp.setAlignedRange(lineData[4] + " - " + lineData[5]); + // psp.setCoverage(coverage); + // psp.setTemplateSummary(templateSummary); + phyre2Results.add(psp); + } + } catch (Exception e) + { + e.printStackTrace(); + } + return phyre2Results; + } + + public static DefaultTableModel getTableModel( + List phyreResults) + { + if (phyreResults == null) + { + return null; + } + DefaultTableModel tableModel = new DefaultTableModel() + { + @Override + public boolean isCellEditable(int row, int column) + { + return false; + } + + @Override + public Class getColumnClass(int columnIndex) + { + switch (columnIndex) + { + case 0: + return Integer.class; + case 1: + return String.class; + case 2: + return String.class; + case 3: + return String.class; + case 4: + return Double.class; + case 5: + return Integer.class; + case 6: + return String.class; + default: + return String.class; + } + } + + }; + + tableModel.addColumn("#"); + tableModel.addColumn("Template"); + tableModel.addColumn("Aligned Range"); + tableModel.addColumn("Coverage"); + tableModel.addColumn("Confidence"); + tableModel.addColumn("%.i.d"); + tableModel.addColumn("Template Information"); + + for (Phyre2SummaryPojo res : phyreResults) + { + tableModel.addRow(new Object[] { res.getSerialNo(), + res.getTemplateId(), res.getAlignedRange(), res.getCoverage(), + res.getConfidence(), res.getPid(), res.getTemplateSummary() }); + } + return tableModel; + } + + public static void configurePhyreResultTable(JTable phyreResultTable) + { + + DecimalFormatTableCellRenderer idCellRender = new DecimalFormatTableCellRenderer( + true, 0); + DecimalFormatTableCellRenderer pidCellRender = new DecimalFormatTableCellRenderer( + true, 1); + DecimalFormatTableCellRenderer confidenceCellRender = new DecimalFormatTableCellRenderer( + true, 1); + + phyreResultTable.getColumn("#").setMinWidth(20); + phyreResultTable.getColumn("#").setPreferredWidth(30); + phyreResultTable.getColumn("#").setMaxWidth(40); + phyreResultTable.getColumn("#").setCellRenderer(idCellRender); + + phyreResultTable.getColumn("Template").setMinWidth(60); + phyreResultTable.getColumn("Template").setPreferredWidth(90); + phyreResultTable.getColumn("Template").setMaxWidth(150); + + phyreResultTable.getColumn("Aligned Range").setMinWidth(80); + phyreResultTable.getColumn("Aligned Range").setPreferredWidth(80); + phyreResultTable.getColumn("Aligned Range").setMaxWidth(120); + + phyreResultTable.getColumn("Coverage").setMinWidth(60); + phyreResultTable.getColumn("Coverage").setPreferredWidth(60); + phyreResultTable.getColumn("Coverage").setMaxWidth(90); + + phyreResultTable.getColumn("Confidence").setMinWidth(60); + phyreResultTable.getColumn("Confidence").setPreferredWidth(60); + phyreResultTable.getColumn("Confidence").setMaxWidth(90); + phyreResultTable.getColumn("Confidence").setCellRenderer( + confidenceCellRender); + + phyreResultTable.getColumn("%.i.d").setMinWidth(45); + phyreResultTable.getColumn("%.i.d").setPreferredWidth(450); + phyreResultTable.getColumn("%.i.d").setMaxWidth(65); + phyreResultTable.getColumn("%.i.d").setCellRenderer(pidCellRender); + + phyreResultTable.getColumn("Template Information").setMinWidth(400); + phyreResultTable.getColumn("Template Information").setPreferredWidth( + 600); + phyreResultTable.getColumn("Template Information").setMaxWidth(1500); + } + } diff --cc src/jalview/ws/sifts/SiftsClient.java index 2ff4a8b,7b26214..53a2b8c --- a/src/jalview/ws/sifts/SiftsClient.java +++ b/src/jalview/ws/sifts/SiftsClient.java @@@ -31,6 -29,8 +31,7 @@@ import jalview.datamodel.SequenceI import jalview.io.StructureFile; import jalview.schemes.ResidueProperties; import jalview.structure.StructureMapping; -import jalview.structure.StructureMappingClient; + import jalview.structures.models.MappingOutputModel; import jalview.util.Comparison; import jalview.util.DBRefUtils; import jalview.util.Format; @@@ -82,10 -79,12 +83,14 @@@ public class SiftsClient implements Sif */ private static File mockSiftsFile; + private static final int UNASSIGNED = StructureMapping.UNASSIGNED; // -1 + + private static final int PDB_RES_POS = StructureMapping.PDB_RES_NUM_INDEX; // 0 + private Entry siftsEntry; - private StructureFile pdb; ++ private StructureFile structureFile; + private String pdbId; private String structId; @@@ -94,12 -93,6 +99,8 @@@ private static final int BUFFER_SIZE = 4096; - public static final int UNASSIGNED = -1; - - private static final int PDB_RES_POS = 0; - + private static final int PDB_ATOM_POS = 1; + private static final String NOT_OBSERVED = "Not_Observed"; private static final String SIFTS_FTP_BASE_URL = "http://ftp.ebi.ac.uk/pub/databases/msd/sifts/xml/"; @@@ -617,92 -634,6 +618,92 @@@ } } + /** + * Get the leading integer part of a string that begins with an integer. + * + * @param input + * - the string input to process + * @param failValue + * - value returned if unsuccessful + * @return + */ + static int getLeadingIntegerValue(String input, int failValue) + { + if (input == null) + { + return failValue; + } + String[] parts = input.split("(?=\\D)(?<=\\d)"); + if (parts != null && parts.length > 0 && parts[0].matches("[0-9]+")) + { + return Integer.valueOf(parts[0]); + } + return failValue; + } + + + /** + * + * @param chainId + * Target chain to populate mapping of its atom positions. + * @param mapping + * Two dimension array of residue index versus atom position + * @throws IllegalArgumentException + * Thrown if chainId or mapping is null + * @throws SiftsException + */ + void populateAtomPositions(String chainId, Map mapping) + throws IllegalArgumentException, SiftsException + { + try + { - PDBChain chain = pdb.findChain(chainId); ++ PDBChain chain = structureFile.findChain(chainId); + + if (chain == null || mapping == null) + { + throw new IllegalArgumentException( + "Chain id or mapping must not be null."); + } + for (int[] map : mapping.values()) + { + if (map[PDB_RES_POS] != UNASSIGNED) + { + map[PDB_ATOM_POS] = getAtomIndex(map[PDB_RES_POS], chain.atoms); + } + } + } catch (NullPointerException e) + { + throw new SiftsException(e.getMessage()); + } catch (Exception e) + { + throw new SiftsException(e.getMessage()); + } + } + + /** + * + * @param residueIndex + * The residue index used for the search + * @param atoms + * A collection of Atom to search + * @return atom position for the given residue index + */ + int getAtomIndex(int residueIndex, Collection atoms) + { + if (atoms == null) + { + throw new IllegalArgumentException( + "atoms collection must not be null!"); + } + for (Atom atom : atoms) + { + if (atom.resNumber == residueIndex) + { + return atom.atomIndex; + } + } + return UNASSIGNED; + } /** * Checks if the residue instance is marked 'Not_observed' or not @@@ -965,8 -896,8 +966,8 @@@ } @Override - public StringBuilder getMappingOutput(MappingOutputPojo mp) - public StringBuffer getMappingOutput(MappingOutputModel mp) - throws StructureMappingException ++ public StringBuilder getMappingOutput(MappingOutputModel mp) + throws SiftsException { String seqRes = mp.getSeqResidue(); String seqName = mp.getSeqName(); @@@ -1127,4 -1056,4 +1128,5 @@@ mockSiftsFile = file; } ++ } diff --cc test/jalview/ext/jmol/JmolViewerTest.java index 792f7ad,8f616de..96b7d70 --- a/test/jalview/ext/jmol/JmolViewerTest.java +++ b/test/jalview/ext/jmol/JmolViewerTest.java @@@ -116,5 -117,56 +117,57 @@@ public class JmolViewerTes } } + + @Test(groups = { "Functional, Network" }) + public void testStructureLoadingViaURL() + { + Cache.setProperty(Preferences.STRUCTURE_DISPLAY, ViewerType.JMOL.name()); + String inFile = "http://www.jalview.org/builds/develop/examples/3W5V.pdb"; + AlignFrame af = new jalview.io.FileLoader().LoadFileWaitTillLoaded( + inFile, DataSourceType.URL); + assertTrue("Didn't read input file " + inFile, af != null); + for (SequenceI sq : af.getViewport().getAlignment().getSequences()) + { + SequenceI dsq = sq.getDatasetSequence(); + while (dsq.getDatasetSequence() != null) + { + dsq = dsq.getDatasetSequence(); + } + if (dsq.getAllPDBEntries() != null + && dsq.getAllPDBEntries().size() > 0) + { + for (int q = 0; q < dsq.getAllPDBEntries().size(); q++) + { + final StructureViewer structureViewer = new StructureViewer(af + .getViewport().getStructureSelectionManager()); + structureViewer.setViewerType(ViewerType.JMOL); + JalviewStructureDisplayI jmolViewer = structureViewer + .viewStructures(dsq.getAllPDBEntries().elementAt(q), + new SequenceI[] { sq }, af.getCurrentView() + .getAlignPanel()); + /* + * Wait for viewer load thread to complete + */ + try + { + while (!jmolViewer.getBinding().isFinishedInit()) + { + Thread.sleep(500); + } + } catch (InterruptedException e) + { + } + // System.out.println(">>>>>>>>>>>>>>>>> " + // + jmolViewer.getBinding().getPdbFile()); + String[] expectedModelFiles = new String[] { "http://www.jalview.org/builds/develop/examples/3W5V.pdb" }; + String[] actualModelFiles = jmolViewer.getBinding().getStructureFiles(); + Assert.assertEqualsNoOrder(actualModelFiles, expectedModelFiles); + jmolViewer.closeViewer(true); + // todo: break here means only once through this loop? + break; + } + break; + } + } + } } diff --cc test/jalview/io/AnnotationFileIOTest.java index 6a00cde,e016f54..14b4747 --- a/test/jalview/io/AnnotationFileIOTest.java +++ b/test/jalview/io/AnnotationFileIOTest.java @@@ -24,9 -24,14 +24,14 @@@ import static org.testng.AssertJUnit.as import static org.testng.AssertJUnit.assertTrue; import jalview.datamodel.AlignmentI; -import jalview.datamodel.ColumnSelection; + import jalview.datamodel.DynamicData; +import jalview.datamodel.HiddenColumns; + import jalview.datamodel.PDBEntry; + import jalview.datamodel.PDBEntry.Type; + import jalview.datamodel.SequenceI; import jalview.gui.JvOptionPane; import jalview.io.AnnotationFile.ViewDef; + import jalview.structure.StructureSelectionManager; import java.io.File; import java.util.Hashtable; @@@ -165,4 -173,354 +175,354 @@@ public class AnnotationFileIOTes + "\nCouldn't complete Annotation file roundtrip input/output/input test for '" + annotFile + "'."); } + + + @BeforeClass(alwaysRun = true) + void testProcessStructModel() + { + try + { + + ssm = StructureSelectionManager.getStructureSelectionManager(); + } catch (NullPointerException e) + { + ssm = new StructureSelectionManager(); + } + File alignmentFile = new File( + "examples/testdata/phyre2results/56da5616b4559c93/allhits.fasta"); + String annotationFile = "examples/testdata/phyre2results/56da5616b4559c93/allhits.ann"; - ColumnSelection cs = new ColumnSelection(); ++ HiddenColumns cs = new HiddenColumns(); + al = readAlignmentFile(alignmentFile); + boolean annotationRead = new AnnotationFile().readAnnotationFile(al, + cs, annotationFile, DataSourceType.FILE); + Assert.assertTrue(annotationRead); + System.out.println("bla"); + } + + @Test( + groups = { "Functional" }, + dataProvider = "phyre2ModelPDBEntryDataProvider") + void testSequence_PDBEntryAssociation(String[] structModelHeader, String baseDir, + String structModelDataStr) + { + String structModelData[] = structModelDataStr.split("\t"); + String templateSeq = structModelData[1]; + String pdbId = structModelData[2]; + + SequenceI testSeq = al.findName(templateSeq); + Assert.assertNotNull(testSeq); + PDBEntry actualPDBEntry = testSeq.getDatasetSequence().getPDBEntry( + pdbId); + Assert.assertNotNull(actualPDBEntry); + + PDBEntry expectedPDBEntry = new PDBEntry(pdbId, " ", Type.PDB, baseDir + + pdbId); + List phyreDD = AnnotationFile + .generatePhyreDynamicDataList(structModelHeader, + structModelData); + expectedPDBEntry.setProperty("DYNAMIC_DATA_PHYRE2", phyreDD); + + Assert.assertEquals(actualPDBEntry, expectedPDBEntry); + } + + @Test( + groups = { "Functional" }, + dataProvider = "phyre2ModelMappingDataProvider") + void testPhyre2ModelRegistration(String phyre2ModelFile, + String expectedPhyre2FastaMappingFile) + { + + String actualFastaMappingFile = ssm + .getPhyre2FastaFileFor(phyre2ModelFile); + Assert.assertNotNull(actualFastaMappingFile); + Assert.assertEquals(actualFastaMappingFile, + expectedPhyre2FastaMappingFile); + } + + @Test(groups = { "Functional" }, dataProvider = "FilePathProvider") + void testResolveAbsolutePath(String caseDescription, String suppliedPath, + String baseURI, String expectedURI) + { + System.out.println(">>>> Testing Case - " + caseDescription); + String actualURI = AnnotationFile.resolveAbsolutePath(suppliedPath, + baseURI); + Assert.assertEquals(actualURI, expectedURI); + } + + @DataProvider(name = "phyre2ModelPDBEntryDataProvider") + public static Object[][] phyre2ModelPDBEntryDataProvider() + { + String[] structModelHeader = new String[] { "QUERY_SEQ", + "TEMPLATE_SEQ", "MODEL_FILE", "MAPPING_FILE", "Confidence", + "% I.D", "Aligned Range", "Other Information"}; + String baseDir = "examples/testdata/phyre2results/56da5616b4559c93/"; + + return new Object[][] { + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\tc4n58A_\tc4n58A_.1.pdb\tc4n58A_.1.fasta\t1\t54\t48-143\tPDB Header: Hyrolase
Chain: " + + "A
PDB Molecule: Pectocin m2
PDB Title: Crystal structure of pectocin m2 at 1.86 amgtroms" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1a70a_\td1a70a_.2.pdb\td1a70a_.2.fasta\t1\t71\t48-144\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1offa_\td1offa_.3.pdb\td1offa_.3.fasta\t1\t73\t48-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1frra_\td1frra_.4.pdb\td1frra_.4.fasta\t0.999\t62\t49-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1pfda_\td1pfda_.5.pdb\td1pfda_.5.fasta\t0.999\t70\t48-143\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1frda_\td1frda_.6.pdb\td1frda_.6.fasta\t0.999\t50\t48-143\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1fxia_\td1fxia_.7.pdb\td1fxia_.7.fasta\t0.999\t62\t48-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1gaqb_\td1gaqb_.8.pdb\td1gaqb_.8.fasta\t0.999\t71\t48-144\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1iuea_\td1iuea_.9.pdb\td1iuea_.9.fasta\t0.999\t48\t48-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1awda_\td1awda_.10.pdb\td1awda_.10.fasta\t0.999\t68\t50-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1wria_\td1wria_.11.pdb\td1wria_.11.fasta\t0.999\t59\t49-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1czpa_\td1czpa_.12.pdb\td1czpa_.12.fasta\t0.999\t64\t48-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td2cjoa_\td2cjoa_.13.pdb\td2cjoa_.13.fasta\t0.999\t63\t48-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td4fxca_\td4fxca_.14.pdb\td4fxca_.14.fasta\t0.999\t64\t48-142\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\tc4itkA_\tc4itkA_.15.pdb\tc4itkA_.15.fasta\t0.999\t57\t50-142\tPDB Header: Electron transport
" + + "Chain: A
PDB Molecule: Apoferredoxin
PDB Title: The structure of c.reinhardtii ferredoxin 2" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\tc1krhA_\tc1krhA_.16.pdb\tc1krhA_.16.fasta\t0.999\t25\t48-142\tPDB Header: Oxidoreductase
Chain: " + + "A
PDB Molecule: Benzoate 1,2-deoxygenase reductase
PDB Title: X-ray structure of benzoate " + + "deoxygenate reductase" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1krha3\td1krha3.17.pdb\td1krha3.17.fasta\t0.999\t24\t48-143\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin domains from multi domain proteins" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\td1jq4a_\td1jq4a_.18.pdb\td1jq4a_.18.fasta\t0.999\t29\t47-138\tFold: Beta-Grasp (ubiquitin-like)
" + + "Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin domains from multi domain proteins" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\tc4wqmA_\tc4wqmA_.19.pdb\tc4wqmA_.19.fasta\t0.999\t28\t49-144\tPDB header: Oxidoreductase
Chain: " + + "A
PDB Molecule: Toluene-4-monooxygenase electron transfer component
PDB Title: Structure of the " + + "toluene 4-monooxygenase nah oxidoreductase t4mof,2 k270s k271s variant" }, + { + structModelHeader, + baseDir, + "FER_CAPAN_1-144\tc2piaA_\tc2piaA_.20.pdb\tc2piaA_.20.fasta\t0.999\t22\t1-136\tPDB header: Reductase
Chain: " + + "A
PDB Molecule: Phthalate deoxygenase reductase
PDB Title: Phthalate deoxygenate reductase: a" + + " modular structure for2 electron transfer from pyridine nucleotides to [2fe-2s]" } + }; + } + + @DataProvider(name = "phyre2ModelMappingDataProvider") + public static Object[][] phyre2ModelMappingDataProvider() + { + return new Object[][] { + + { "examples/testdata/phyre2results/56da5616b4559c93/c4n58A_.1.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/c4n58A_.1.fasta" }, + { "examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.2.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1a70a_.2.fasta" }, + { "examples/testdata/phyre2results/56da5616b4559c93/d1offa_.3.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1offa_.3.fasta" }, + { "examples/testdata/phyre2results/56da5616b4559c93/d1frra_.4.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1frra_.4.fasta" }, + { "examples/testdata/phyre2results/56da5616b4559c93/d1pfda_.5.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1pfda_.5.fasta" }, + { "examples/testdata/phyre2results/56da5616b4559c93/d1frda_.6.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1frda_.6.fasta" }, + + { "examples/testdata/phyre2results/56da5616b4559c93/d1fxia_.7.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1fxia_.7.fasta" }, + + { "examples/testdata/phyre2results/56da5616b4559c93/d1gaqb_.8.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1gaqb_.8.fasta" }, + { "examples/testdata/phyre2results/56da5616b4559c93/d1iuea_.9.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1iuea_.9.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/d1awda_.10.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1awda_.10.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/d1wria_.11.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1wria_.11.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/d1czpa_.12.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1czpa_.12.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/d2cjoa_.13.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d2cjoa_.13.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/d4fxca_.14.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d4fxca_.14.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/c4itkA_.15.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/c4itkA_.15.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/c1krhA_.16.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/c1krhA_.16.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/d1krha3.17.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1krha3.17.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/d1jq4a_.18.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/d1jq4a_.18.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/c4wqmA_.19.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/c4wqmA_.19.fasta" }, + { + "examples/testdata/phyre2results/56da5616b4559c93/c2piaA_.20.pdb", + "examples/testdata/phyre2results/56da5616b4559c93/c2piaA_.20.fasta" } + + }; + } + + @DataProvider(name = "phyre2InfoHTMLTableDataProvider") + public static Object[][] phyre2InfoHTMLTableDataProvider() + { + return new Object[][] { + { + "STRUCTMODEL Annotation with no headear information provided", + null, + new String[] { "FER_CAPAN_1-144", "d1a70a_ d1a70a_.2.pdb", + "d1a70a_.2.fasta", }, "" }, + { + "STRUCTMODEL Annotation with complete compulsary data and headear information provided", + new String[] { "HEADER_STRUCT_MODEL", "QUERY_SEQ", + "TEMPLATE_SEQ", "MODEL_FILE", "MAPPING_FILE" }, + new String[] { "FER_CAPAN_1-144", "d1a70a_ d1a70a_.2.pdb", + "d1a70a_.2.fasta", }, + "
Phyre2 Template Info
" }, + { + "STRUCTMODEL Annotation with complete compulsary data and headear information provided", + new String[] { "HEADER_STRUCT_MODEL", "QUERY_SEQ", + "TEMPLATE_SEQ", "MODEL_FILE", "MAPPING_FILE", "Confidence", + "% I.D", "Aligned Range", "Other Information", "Coverage" }, + new String[] { + "FER_CAPAN_1-144", + "d1a70a_ d1a70a_.2.pdb", + "d1a70a_.2.fasta", + "1", + "71", + "48-144", + "Fold: Beta-Grasp (ubiquitin-like)
Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + "
Phyre2 Template Info
MAPPING_FILE71
Confidence48-144
% I.DFold: Beta-Grasp (ubiquitin-like)
Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related
" } }; + } + + @DataProvider(name = "StructModelHtmlDataProvider") + public static Object[][] IsGenerateStructInfoHtmlDataProvider() + { + return new Object[][] { + { "STRUCTMODEL Annotation with no headear or data provided", null, + null, false }, + { + "STRUCTMODEL Annotation with headear information and no data column provided", + new String[] { "HEADER_STRUCT_MODEL", "QUERY_SEQ" }, null, + false }, + { + "STRUCTMODEL Annotation with no headear information provided", + null, + new String[] { "FER_CAPAN_1-144", "d1a70a_ d1a70a_.2.pdb", + "d1a70a_.2.fasta", }, false }, + { + "STRUCTMODEL Annotation with only two headear information and two data column provided", + new String[] { "HEADER_STRUCT_MODEL", "QUERY_SEQ" }, + new String[] { "FER_CAPAN_1-144", "d1a70a_" }, false }, + { + "STRUCTMODEL Annotation with complete compulsary data and headear information provided", + new String[] { "HEADER_STRUCT_MODEL", "QUERY_SEQ", + "TEMPLATE_SEQ", "MODEL_FILE", "MAPPING_FILE" }, + new String[] { "FER_CAPAN_1-144", "d1a70a_", "d1a70a_.2.pdb", + "d1a70a_.2.fasta", }, true }, + { + "STRUCTMODEL Annotation with complete compulsary data and headear information provided", + new String[] { "HEADER_STRUCT_MODEL", "QUERY_SEQ", + "TEMPLATE_SEQ", "MODEL_FILE", "MAPPING_FILE", "Confidence", + "% I.D", "Aligned Range", "Other Information", "Coverage" }, + new String[] { + "FER_CAPAN_1-144", + "d1a70a_", + "d1a70a_.2.pdb", + "d1a70a_.2.fasta", + "1", + "71", + "48-144", + "Fold: Beta-Grasp (ubiquitin-like)
Superfamily: 2Fe-2S ferredoxin-like
Family: 2Fe-2S ferredoxin-related" }, + true } }; + } + + @DataProvider(name = "FilePathProvider") + public static Object[][] filePathProvider() + { + return new Object[][] { + { "relative local file path resolution", "c4n58A_.1.pdb", "", + "c4n58A_.1.pdb" }, + { "relative local file path resolution", "c4n58A_.1.pdb", + "/examples/testdata/phyre2results/", + "/examples/testdata/phyre2results/c4n58A_.1.pdb" }, + { + "relative URL path resolution", + "c4n58A_.1.pdb", + "http://www.jalview.org/builds/develop/examples/testdata/phyre2results/", + "http://www.jalview.org/builds/develop/examples/testdata/phyre2results/c4n58A_.1.pdb" }, + { + "Absolute local file path resolution", + "/examples/testdata/phyre2results_xx/c4n58A_.1.pdb", + "/examples/testdata/phyre2results/", + "/examples/testdata/phyre2results_xx/c4n58A_.1.pdb" }, + { + "Absolute URL path resolution", + "http://www.jalview.org/builds/develop/another_directory/c4n58A_.1.pdb", + "http://www.jalview.org/builds/develop/examples/testdata/phyre2results/", + "http://www.jalview.org/builds/develop/another_directory/c4n58A_.1.pdb" } }; + } } diff --cc test/jalview/ws/sifts/SiftsClientTest.java index b92766e,496b6dc..11626b2 --- a/test/jalview/ws/sifts/SiftsClientTest.java +++ b/test/jalview/ws/sifts/SiftsClientTest.java @@@ -332,18 -334,18 +334,20 @@@ public class SiftsClientTes @Test( groups = { "Network" }, - expectedExceptions = SiftsException.class) + expectedExceptions = StructureMappingException.class) private void populateAtomPositionsNullTest1() - throws IllegalArgumentException, SiftsException - throws IllegalArgumentException, StructureMappingException ++ throws IllegalArgumentException, StructureMappingException, ++ SiftsException { siftsClient.populateAtomPositions(null, null); } @Test( groups = { "Network" }, - expectedExceptions = SiftsException.class) + expectedExceptions = StructureMappingException.class) private void populateAtomPositionsNullTest2() - throws IllegalArgumentException, SiftsException - throws IllegalArgumentException, StructureMappingException ++ throws IllegalArgumentException, StructureMappingException, ++ SiftsException { siftsClient.populateAtomPositions("A", null); } @@@ -392,10 -394,11 +396,11 @@@ groups = { "Network" } } @Test(groups = { "Network" }) - public void getSiftsStructureMappingTest() throws SiftsException + public void getSiftsStructureMappingTest() + throws StructureMappingException, Exception { Assert.assertTrue(SiftsSettings.isMapWithSifts()); - StructureMapping strucMapping = siftsClient.getStructureMapping( + StructureMapping strucMapping = siftsClient.getSiftsStructureMapping( testSeq, testPDBId, "A"); String expectedMappingOutput = "\nSequence ⟷ Structure mapping details\n" + "Method: SIFTS\n\n"