1 package jalview.ws.phyre2;
3 import jalview.datamodel.AlignmentI;
4 import jalview.datamodel.SequenceI;
5 import jalview.fts.core.DecimalFormatTableCellRenderer;
6 import jalview.io.AppletFormatAdapter;
7 import jalview.io.DataSourceType;
8 import jalview.io.FileFormat;
9 import jalview.io.FormatAdapter;
10 import jalview.io.StructureFile;
11 import jalview.schemes.ResidueProperties;
12 import jalview.structure.StructureMapping;
13 import jalview.structure.StructureMappingClient;
14 import jalview.structures.models.MappingOutputModel;
15 import jalview.util.Comparison;
16 import jalview.util.Format;
18 import java.io.BufferedReader;
19 import java.io.FileReader;
20 import java.io.IOException;
21 import java.io.PrintStream;
22 import java.util.ArrayList;
23 import java.util.HashMap;
24 import java.util.List;
26 import javax.swing.JTable;
27 import javax.swing.table.DefaultTableModel;
29 public class Phyre2Client extends StructureMappingClient
31 private final static String NEWLINE = System.lineSeparator();
33 private String fastaMappingFile;
35 public Phyre2Client(StructureFile structureFile)
37 this.structureFile = structureFile;
40 public StructureMapping getStructureMapping(SequenceI seq,
41 String pdbFile, String fMappingFile, String chain)
43 this.fastaMappingFile = fMappingFile;
44 return getStructureMapping(seq, pdbFile, chain);
48 public StructureMapping getStructureMapping(SequenceI seq,
49 String pdbFile, String chain)
51 final StringBuilder mappingDetails = new StringBuilder(128);
52 PrintStream ps = new PrintStream(System.out)
55 public void print(String x)
57 mappingDetails.append(x);
63 mappingDetails.append(NEWLINE);
66 HashMap<Integer, int[]> mapping = getPhyre2FastaMapping(seq, ps);
68 String mappingOutput = mappingDetails.toString();
69 StructureMapping phyre2ModelMapping = new StructureMapping(seq,
70 pdbFile, structureFile.getId(), chain, mapping, mappingOutput);
71 return phyre2ModelMapping;
74 public HashMap<Integer, int[]> getPhyre2FastaMapping(SequenceI inputSeq,
75 java.io.PrintStream os)
77 HashMap<Integer, int[]> mapping = new HashMap<Integer, int[]>();
78 AlignmentI seq2Phyre2ModelFastaMapping = null;
81 String fastaFile = getFastaMappingFile();
82 DataSourceType protocol = AppletFormatAdapter
83 .checkProtocol(fastaFile);
84 seq2Phyre2ModelFastaMapping = new FormatAdapter().readFile(fastaFile,
85 protocol, FileFormat.Fasta);
86 } catch (IOException e1)
90 SequenceI[] seqs = seq2Phyre2ModelFastaMapping.getSequencesArray();
91 SequenceI tSequenceRes = seqs[0];
92 SequenceI tStructureRes = seqs[1];
94 // Essential to resolve fastaAlignment to input sequence and model sequence
96 tSequenceRes.setStart(inputSeq.getStart());
97 tSequenceRes.setEnd(inputSeq.getEnd());
99 tStructureRes.setStart(structureFile.getSeqsAsArray()[0].getStart());
100 tStructureRes.setEnd(structureFile.getSeqsAsArray()[0].getEnd());
103 int sequenceResLength = tSequenceRes.getLength();
104 int structureResLength = tStructureRes.getLength();
105 if (sequenceResLength == structureResLength)
107 int prevStructResNum = -1;
108 int alignmentLength = sequenceResLength + tSequenceRes.getStart();
109 for (int x = 0; x < alignmentLength; x++)
111 int alignSeqResidueIndex = tSequenceRes.findIndex(x);
112 int structResNum = tStructureRes
113 .findPosition(alignSeqResidueIndex);
114 int sequenceResNum = tSequenceRes
115 .findPosition(alignSeqResidueIndex - 1);
116 if (structResNum != prevStructResNum)
118 // System.out.println(sequenceResNum + " : " + prevStructResNum);
119 mapping.put(sequenceResNum, new int[] { prevStructResNum,
120 StructureMapping.UNASSIGNED });
122 prevStructResNum = structResNum;
125 } catch (Exception e)
131 * now populate atom positions for structure residues (and remove
132 * residue if atom position cannot be found)
136 populateAtomPositions(" ", mapping);
137 } catch (IllegalArgumentException e)
140 } catch (StructureMappingException e)
147 MappingOutputModel mop = new MappingOutputModel();
148 mop.setSeqStart(tSequenceRes.getStart());
149 mop.setSeqEnd(tSequenceRes.getEnd());
150 mop.setSeqName(tSequenceRes.getName());
151 mop.setSeqResidue(tSequenceRes.getSequenceAsString());
153 mop.setStrStart(tStructureRes.getStart());
154 mop.setStrEnd(tStructureRes.getEnd());
155 mop.setStrName(tStructureRes.getName());
156 mop.setStrResidue(tStructureRes.getSequenceAsString());
161 os.print(getMappingOutput(mop).toString());
162 } catch (Exception e)
171 private String getFastaMappingFile()
173 return fastaMappingFile;
176 void setFastaMappingFile(String fastaMappingFile)
178 this.fastaMappingFile = fastaMappingFile;
182 public StringBuffer getMappingOutput(MappingOutputModel mp)
183 throws StructureMappingException
185 String seqRes = mp.getSeqResidue();
186 String seqName = mp.getSeqName();
187 int sStart = mp.getSeqStart();
188 int sEnd = mp.getSeqEnd();
190 String strRes = mp.getStrResidue();
191 String strName = mp.getStrName();
192 int pdbStart = mp.getStrStart();
193 int pdbEnd = mp.getStrEnd();
195 String type = mp.getType();
197 int maxid = (seqName.length() >= strName.length()) ? seqName.length()
199 int len = 72 - maxid - 1;
201 int nochunks = ((seqRes.length()) / len)
202 + ((seqRes.length()) % len > 0 ? 1 : 0);
204 StringBuffer output = new StringBuffer();
205 output.append(NEWLINE);
206 output.append("Sequence \u27f7 Structure mapping details").append(
208 output.append("Method: Phyre2 Alignment");
209 output.append(NEWLINE).append(NEWLINE);
211 output.append(new Format("%" + maxid + "s").form(seqName));
212 output.append(" : ");
213 output.append(String.valueOf(sStart));
214 output.append(" - ");
215 output.append(String.valueOf(sEnd));
216 output.append(" Maps to ");
217 output.append(NEWLINE);
218 output.append(new Format("%" + maxid + "s").form(strName));
219 output.append(" : ");
220 output.append(String.valueOf(pdbStart));
221 output.append(" - ");
222 output.append(String.valueOf(pdbEnd));
223 output.append(NEWLINE).append(NEWLINE);
225 int matchedSeqCount = 0;
226 for (int j = 0; j < nochunks; j++)
228 // Print the first aligned sequence
229 output.append(new Format("%" + (maxid) + "s").form(seqName)).append(
232 for (int i = 0; i < len; i++)
234 if ((i + (j * len)) < seqRes.length())
236 output.append(seqRes.charAt(i + (j * len)));
240 output.append(NEWLINE);
241 output.append(new Format("%" + (maxid) + "s").form(" ")).append(" ");
243 // Print out the matching chars
244 for (int i = 0; i < len; i++)
248 if ((i + (j * len)) < seqRes.length())
250 boolean sameChar = Comparison.isSameResidue(
251 seqRes.charAt(i + (j * len)),
252 strRes.charAt(i + (j * len)), false);
254 && !jalview.util.Comparison.isGap(seqRes.charAt(i
260 else if (type.equals("pep"))
262 if (ResidueProperties.getPAM250(seqRes.charAt(i + (j * len)),
263 strRes.charAt(i + (j * len))) > 0)
277 } catch (IndexOutOfBoundsException e)
282 // Now print the second aligned sequence
283 output = output.append(NEWLINE);
284 output = output.append(new Format("%" + (maxid) + "s").form(strName))
286 for (int i = 0; i < len; i++)
288 if ((i + (j * len)) < strRes.length())
290 output.append(strRes.charAt(i + (j * len)));
293 output.append(NEWLINE).append(NEWLINE);
295 float pid = (float) matchedSeqCount / seqRes.length() * 100;
296 output.append("Length of alignment = " + seqRes.length()).append(
298 output.append(new Format("Percentage ID = %2.2f").form(pid));
303 public static List<Phyre2SummaryPojo> parsePhyreCrudeList(String crudeList)
305 List<Phyre2SummaryPojo> phyre2Results = new ArrayList<Phyre2SummaryPojo>();
306 try (BufferedReader br = new BufferedReader(new FileReader(crudeList)))
309 while ((line = br.readLine()) != null)
311 String[] lineData = line.split(" ");
312 Phyre2SummaryPojo psp = new Phyre2SummaryPojo();
313 psp.setSerialNo(Integer.valueOf(lineData[0]));
314 psp.setTemplateId(lineData[1]);
315 psp.setConfidence(100 * Double.valueOf(lineData[2]));
316 psp.setPid(Integer.valueOf(lineData[3]));
317 psp.setAlignedRange(lineData[4] + " - " + lineData[5]);
318 // psp.setCoverage(coverage);
319 // psp.setTemplateSummary(templateSummary);
320 phyre2Results.add(psp);
322 } catch (Exception e)
326 return phyre2Results;
329 public static DefaultTableModel getTableModel(
330 List<Phyre2SummaryPojo> phyreResults)
332 if (phyreResults == null)
336 DefaultTableModel tableModel = new DefaultTableModel()
339 public boolean isCellEditable(int row, int column)
345 public Class<?> getColumnClass(int columnIndex)
350 return Integer.class;
360 return Integer.class;
370 tableModel.addColumn("#");
371 tableModel.addColumn("Template");
372 tableModel.addColumn("Aligned Range");
373 tableModel.addColumn("Coverage");
374 tableModel.addColumn("Confidence");
375 tableModel.addColumn("%.i.d");
376 tableModel.addColumn("Template Information");
378 for (Phyre2SummaryPojo res : phyreResults)
380 tableModel.addRow(new Object[] { res.getSerialNo(),
381 res.getTemplateId(), res.getAlignedRange(), res.getCoverage(),
382 res.getConfidence(), res.getPid(), res.getTemplateSummary() });
387 public static void configurePhyreResultTable(JTable phyreResultTable)
390 DecimalFormatTableCellRenderer idCellRender = new DecimalFormatTableCellRenderer(
392 DecimalFormatTableCellRenderer pidCellRender = new DecimalFormatTableCellRenderer(
394 DecimalFormatTableCellRenderer confidenceCellRender = new DecimalFormatTableCellRenderer(
397 phyreResultTable.getColumn("#").setMinWidth(20);
398 phyreResultTable.getColumn("#").setPreferredWidth(30);
399 phyreResultTable.getColumn("#").setMaxWidth(40);
400 phyreResultTable.getColumn("#").setCellRenderer(idCellRender);
402 phyreResultTable.getColumn("Template").setMinWidth(60);
403 phyreResultTable.getColumn("Template").setPreferredWidth(90);
404 phyreResultTable.getColumn("Template").setMaxWidth(150);
406 phyreResultTable.getColumn("Aligned Range").setMinWidth(80);
407 phyreResultTable.getColumn("Aligned Range").setPreferredWidth(80);
408 phyreResultTable.getColumn("Aligned Range").setMaxWidth(120);
410 phyreResultTable.getColumn("Coverage").setMinWidth(60);
411 phyreResultTable.getColumn("Coverage").setPreferredWidth(60);
412 phyreResultTable.getColumn("Coverage").setMaxWidth(90);
414 phyreResultTable.getColumn("Confidence").setMinWidth(60);
415 phyreResultTable.getColumn("Confidence").setPreferredWidth(60);
416 phyreResultTable.getColumn("Confidence").setMaxWidth(90);
417 phyreResultTable.getColumn("Confidence").setCellRenderer(
418 confidenceCellRender);
420 phyreResultTable.getColumn("%.i.d").setMinWidth(45);
421 phyreResultTable.getColumn("%.i.d").setPreferredWidth(450);
422 phyreResultTable.getColumn("%.i.d").setMaxWidth(65);
423 phyreResultTable.getColumn("%.i.d").setCellRenderer(pidCellRender);
425 phyreResultTable.getColumn("Template Information").setMinWidth(400);
426 phyreResultTable.getColumn("Template Information").setPreferredWidth(
428 phyreResultTable.getColumn("Template Information").setMaxWidth(1500);