package jalview.ws.sifts;
import jalview.analysis.AlignSeq;
+import jalview.analysis.scoremodels.ScoreMatrix;
+import jalview.analysis.scoremodels.ScoreModels;
import jalview.api.DBRefEntryI;
import jalview.api.SiftsClientI;
import jalview.datamodel.DBRefEntry;
import jalview.io.StructureFile;
import jalview.schemes.ResidueProperties;
import jalview.structure.StructureMapping;
+import jalview.structures.models.MappingOutputModel;
+import jalview.util.Comparison;
import jalview.util.DBRefUtils;
import jalview.util.Format;
import jalview.xml.binding.sifts.Entry;
public class SiftsClient implements SiftsClientI
{
+ /*
+ * for use in mocking out file fetch for tests only
+ * - reset to null after testing!
+ */
+ 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 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";
* @param pdbId
* @throws SiftsException
*/
- public SiftsClient(StructureFile pdb) throws SiftsException
+ public SiftsClient(StructureFile structureFile) throws SiftsException
{
- this.pdb = pdb;
- this.pdbId = pdb.getId();
+ this.structureFile = structureFile;
+ this.pdbId = structureFile.getId();
File siftsFile = getSiftsFile(pdbId);
siftsEntry = parseSIFTs(siftsFile);
}
*/
public static File getSiftsFile(String pdbId) throws SiftsException
{
+ /*
+ * return mocked file if it has been set
+ */
+ if (mockSiftsFile != null)
+ {
+ return mockSiftsFile;
+ }
+
String siftsFileName = SiftsSettings.getSiftDownloadDirectory()
+ pdbId.toLowerCase() + ".xml.gz";
File siftsFile = new File(siftsFileName);
return new File(siftsFileName);
}
}
+ else
+ {
+ return siftsFile;
+ }
}
try
{
siftsDownloadDir.mkdirs();
}
// System.out.println(">> Download ftp url : " + siftsFileFTPURL);
+ // long now = System.currentTimeMillis();
URL url = new URL(siftsFileFTPURL);
URLConnection conn = url.openConnection();
InputStream inputStream = conn.getInputStream();
}
outputStream.close();
inputStream.close();
- // System.out.println(">>> File downloaded : " + downloadedSiftsFile);
+// System.out.println(">>> File downloaded : " + downloadedSiftsFile
+// + " took " + (System.currentTimeMillis() - now) + "ms");
return new File(downloadedSiftsFile);
}
if (mapping.isEmpty())
{
- throw new SiftsException(
- "SIFTS mapping failed - falling back on Needleman-Wunsch");
+ throw new SiftsException("SIFTS mapping failed");
}
Integer[] keys = mapping.keySet().toArray(new Integer[0]);
if (os != null)
{
- MappingOutputPojo mop = new MappingOutputPojo();
- mop.setSeqStart(pdbStart);
- mop.setSeqEnd(pdbEnd);
+ MappingOutputModel mop = new MappingOutputModel();
+ mop.setSeqStart(seqStart);
+ mop.setSeqEnd(seqEnd);
mop.setSeqName(seq.getName());
mop.setSeqResidue(matchedSeq);
- mop.setStrStart(seqStart);
- mop.setStrEnd(seqEnd);
+ mop.setStrStart(pdbStart);
+ mop.setStrEnd(pdbEnd);
mop.setStrName(structId);
mop.setStrResidue(targetStrucSeqs.toString());
.equalsIgnoreCase(seqCoordSys.getName())
&& isAccessionMatched(cRefDb.getDbAccessionId()))
{
- String resNumIndexString = cRefDb.getDbResNum()
- .equalsIgnoreCase("None") ? String.valueOf(UNASSIGNED)
- : cRefDb.getDbResNum();
- try
- {
- currSeqIndex = Integer.valueOf(resNumIndexString);
- } catch (NumberFormatException nfe)
- {
- currSeqIndex = Integer.valueOf(resNumIndexString
- .split("[a-zA-Z]")[0]);
- continue;
- }
+ currSeqIndex = getLeadingIntegerValue(
+ cRefDb.getDbResNum(), UNASSIGNED);
if (pdbRefDb != null)
{
break;// exit loop if pdb and uniprot are already found
}
if (currSeqIndex >= seq.getStart() && currSeqIndex <= seq.getEnd())
{
- int resNum;
- try
- {
- resNum = (pdbRefDb == null) ? Integer.valueOf(residue
- .getDbResNum()) : Integer.valueOf(pdbRefDb
- .getDbResNum());
- } catch (NumberFormatException nfe)
- {
- resNum = (pdbRefDb == null) ? Integer.valueOf(residue
- .getDbResNum()) : Integer.valueOf(pdbRefDb
- .getDbResNum().split("[a-zA-Z]")[0]);
- continue;
- }
+
+ int resNum = (pdbRefDb == null) ? getLeadingIntegerValue(
+ residue.getDbResNum(), UNASSIGNED)
+ : getLeadingIntegerValue(pdbRefDb.getDbResNum(),
+ UNASSIGNED);
if (isResidueObserved(residue)
|| seqCoordSys == CoordinateSys.UNIPROT)
}
/**
+ * 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.
{
try
{
- PDBChain chain = pdb.findChain(chainId);
+ PDBChain chain = structureFile.findChain(chainId);
if (chain == null || mapping == null)
{
if (sPojo[0].entityId != null)
{
+ if (sPojo[0].pid < 1)
+ {
+ return null;
+ }
for (Entity entity : entities)
{
if (!entity.getEntityId().equalsIgnoreCase(sPojo[0].entityId))
}
@Override
- public StringBuffer getMappingOutput(MappingOutputPojo mp)
+ public StringBuilder getMappingOutput(MappingOutputModel mp)
throws SiftsException
{
String seqRes = mp.getSeqResidue();
int nochunks = ((seqRes.length()) / len)
+ ((seqRes.length()) % len > 0 ? 1 : 0);
// output mappings
- StringBuffer output = new StringBuffer();
+ StringBuilder output = new StringBuilder(512);
output.append(NEWLINE);
output.append("Sequence \u27f7 Structure mapping details").append(
NEWLINE);
output.append(String.valueOf(pdbEnd));
output.append(NEWLINE).append(NEWLINE);
+ ScoreMatrix pam250 = ScoreModels.getInstance().getPam250();
int matchedSeqCount = 0;
for (int j = 0; j < nochunks; j++)
{
output.append(NEWLINE);
output.append(new Format("%" + (maxid) + "s").form(" ")).append(" ");
- // Print out the matching chars
+ /*
+ * Print out the match symbols:
+ * | for exact match (ignoring case)
+ * . if PAM250 score is positive
+ * else a space
+ */
for (int i = 0; i < len; i++)
{
try
{
if ((i + (j * len)) < seqRes.length())
{
- if (seqRes.charAt(i + (j * len)) == strRes
- .charAt(i + (j * len))
- && !jalview.util.Comparison.isGap(seqRes.charAt(i
- + (j * len))))
+ char c1 = seqRes.charAt(i + (j * len));
+ char c2 = strRes.charAt(i + (j * len));
+ boolean sameChar = Comparison.isSameResidue(c1, c2, false);
+ if (sameChar && !Comparison.isGap(c1))
{
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(".");
}
return siftsEntry.getDbVersion();
}
+ public static void setMockSiftsFile(File file)
+ {
+ mockSiftsFile = file;
+ }
+
+
}