X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;ds=sidebyside;f=src%2FMCview%2FPDBfile.java;h=99d55b02b7e7db63d499ad2fff1c6dd065aa4c6c;hb=7d00e99455868f5895682506e495d4e12e8c2fc2;hp=0ab28f6662ffcb854a73e554c43ecb08c8baf3e5;hpb=ef115e318fc0d0b963a5f9a2a209478d052f2389;p=jalview.git

diff --git a/src/MCview/PDBfile.java b/src/MCview/PDBfile.java
index 0ab28f6..99d55b0 100755
--- a/src/MCview/PDBfile.java
+++ b/src/MCview/PDBfile.java
@@ -22,20 +22,10 @@ import java.util.*;
 
 import java.awt.*;
 
-import javax.xml.parsers.ParserConfigurationException;
-
-import org.xml.sax.SAXException;
-
-import fr.orsay.lri.varna.exceptions.ExceptionFileFormatOrSyntax;
-import fr.orsay.lri.varna.exceptions.ExceptionLoadingFailed;
-import fr.orsay.lri.varna.exceptions.ExceptionPermissionDenied;
-import fr.orsay.lri.varna.exceptions.ExceptionUnmatchedClosingParentheses;
 
 import jalview.analysis.AlignSeq;
 import jalview.datamodel.*;
-import jalview.io.AppletFormatAdapter;
 import jalview.io.FileParse;
-import jalview.io.RnamlFile;
 import jalview.ws.jws1.Annotate3D;
 
 public class PDBfile extends jalview.io.AlignFile
@@ -49,12 +39,12 @@ public class PDBfile extends jalview.io.AlignFile
    */
   boolean VisibleChainAnnotation = false;
 
-  public PDBfile(String inFile, String inType) throws IOException, ExceptionFileFormatOrSyntax, ParserConfigurationException, SAXException, ExceptionPermissionDenied, ExceptionLoadingFailed, InterruptedException, ExceptionUnmatchedClosingParentheses
+  public PDBfile(String inFile, String inType) throws Exception
   {
     super(inFile, inType);
   }
 
-  public PDBfile(FileParse source) throws IOException, ExceptionFileFormatOrSyntax, ParserConfigurationException, SAXException, ExceptionPermissionDenied, ExceptionLoadingFailed, InterruptedException, ExceptionUnmatchedClosingParentheses
+  public PDBfile(FileParse source) throws Exception
   {
     super(source);
   }
@@ -64,13 +54,13 @@ public class PDBfile extends jalview.io.AlignFile
     return null;
   }
 
-  public void parse() throws IOException, ExceptionFileFormatOrSyntax, ParserConfigurationException, SAXException, ExceptionPermissionDenied, ExceptionLoadingFailed, InterruptedException
+  public void parse() throws Exception
   {
     // TODO set the filename sensibly - try using data source name.
     id = safeName(getDataName());
 
     chains = new Vector();
-    ArrayList<SequenceI> rna=new ArrayList<SequenceI>();
+    ArrayList<SequenceI> rna=new ArrayList<SequenceI>(), prot=new ArrayList<SequenceI>();
     PDBChain tmpchain;
     String line = null;
     boolean modelFlag = false;
@@ -188,6 +178,8 @@ public class PDBfile extends jalview.io.AlignFile
        if(isRNA(chainseq)==true)
        {
          rna.add(chainseq);
+       } else {
+         prot.add(chainseq);
        }
          
         AlignmentAnnotation[] chainannot = chainseq.getAnnotation();
@@ -204,62 +196,16 @@ public class PDBfile extends jalview.io.AlignFile
       }
       if (rna.size()>0)
       try {
-        String path =inFile.getPath();
-        System.out.println("this is a PDB format and RNA sequence");
-        Annotate3D an3d = new Annotate3D();
-        AlignmentI al = an3d.getRNAMLFor(new FileParse(getDataName(),type));
-        if (al!=null && al.getHeight()>0)
-        {
-          ArrayList<SequenceI> matches=new ArrayList<SequenceI>();
-          ArrayList<AlignSeq> aligns=new ArrayList<AlignSeq>();
-          for (SequenceI sq:rna)
-          {
-            SequenceI bestm=null;
-            AlignSeq bestaseq=null;
-            int bestscore=0;
-            for (SequenceI msq:al.getSequences())
-            {
-              AlignSeq aseq = AlignSeq.doGlobalNWAlignment(msq, sq, AlignSeq.DNA);
-              if (bestm==null || aseq.getMaxScore()>bestscore)
-              {
-                bestscore=aseq.getMaxScore();
-                bestaseq= aseq;
-                bestm=msq;
-              }
-            }
-            System.out.println("Best Score for "+(matches.size()+1)+" :"+bestscore);
-            matches.add(bestm);
-            aligns.add(bestaseq);
-            al.deleteSequence(bestm);
-          }
-          for (int p=0,pSize=seqs.size();p<pSize;p++)
-          {
-            SequenceI sq,sp=seqs.get(p);
-            int q;
-            if ((q=rna.indexOf(sp))>-1)
-            {
-              seqs.set(p, sq=matches.get(q));
-              sq.setName(sp.getName());
-              sq.setDescription(sp.getDescription());
-              sq.transferAnnotation(sp, aligns.get(q).getMappingFromS1(false));
-              //sq.setSequenceFeatures(sp.getSequenceFeatures());
-              int inspos=-1;
-              for (int ap=0;p<annotations.size();)
-              {
-                if (((AlignmentAnnotation)annotations.get(ap)).sequenceRef==sp) {
-                  if (inspos==-1)
-                  {
-                    inspos=ap;
-                  }
-                  annotations.remove(ap);
-                } else {
-                  ap++;
-                }
-              }
-              annotations.addAll(inspos, Arrays.asList(sq.getAnnotation()));
-            }
-          }
-        }
+        processPdbFileWithAnnotate3d(rna);
+      } catch (Exception x)
+      {
+        System.err.println("Exceptions when dealing with RNA in pdb file");
+        x.printStackTrace();
+        
+      };
+      if (prot.size()>0)
+      try {
+        processPdbFileWithJmol(prot);
       } catch (Exception x)
       {
         System.err.println("Exceptions when dealing with RNA in pdb file");
@@ -279,7 +225,74 @@ public class PDBfile extends jalview.io.AlignFile
       }
     }
   }
-
+  private void processPdbFileWithJmol(ArrayList<SequenceI> prot) throws Exception
+  {
+//    System.out.println("this is a PDB format and RNA sequence");
+    Annotate3D an3d = new Annotate3D();
+    AlignmentI al = an3d.getRNAMLFor(new FileParse(getDataName(),type));
+    replaceMatchingSeqsWith(prot, al, AlignSeq.PEP);
+  }
+  private void processPdbFileWithAnnotate3d(ArrayList<SequenceI> rna) throws Exception {
+//    System.out.println("this is a PDB format and RNA sequence");
+    Annotate3D an3d = new Annotate3D();
+    AlignmentI al = an3d.getRNAMLFor(new FileParse(getDataName(),type));
+    replaceMatchingSeqsWith(rna, al, AlignSeq.DNA);
+  }
+  private void replaceMatchingSeqsWith(ArrayList<SequenceI> ochains, AlignmentI al, String dnaOrProtein)
+  {
+    if (al!=null && al.getHeight()>0)
+    {
+      ArrayList<SequenceI> matches=new ArrayList<SequenceI>();
+      ArrayList<AlignSeq> aligns=new ArrayList<AlignSeq>();
+      
+      for (SequenceI sq:ochains)
+      {
+        SequenceI bestm=null;
+        AlignSeq bestaseq=null;
+        int bestscore=0;
+        for (SequenceI msq:al.getSequences())
+        {
+          AlignSeq aseq = AlignSeq.doGlobalNWAlignment(msq, sq, dnaOrProtein);
+          if (bestm==null || aseq.getMaxScore()>bestscore)
+          {
+            bestscore=aseq.getMaxScore();
+            bestaseq= aseq;
+            bestm=msq;
+          }
+        }
+        System.out.println("Best Score for "+(matches.size()+1)+" :"+bestscore);
+        matches.add(bestm);
+        aligns.add(bestaseq);
+        al.deleteSequence(bestm);
+      }
+      for (int p=0,pSize=seqs.size();p<pSize;p++)
+      {
+        SequenceI sq,sp=seqs.get(p);
+        int q;
+        if ((q=ochains.indexOf(sp))>-1)
+        {
+          seqs.set(p, sq=matches.get(q));
+          sq.setName(sp.getName());
+          sq.setDescription(sp.getDescription());
+          sq.transferAnnotation(sp, aligns.get(q).getMappingFromS1(false));
+          int inspos=-1;
+          for (int ap=0;ap<annotations.size();)
+          {
+            if (((AlignmentAnnotation)annotations.get(ap)).sequenceRef==sp) {
+              if (inspos==-1)
+              {
+                inspos=ap;
+              }
+              annotations.remove(ap);
+            } else {
+              ap++;
+            }
+          }
+          annotations.addAll(inspos, Arrays.asList(sq.getAnnotation()));
+        }
+      }
+    }
+  }
   /**
    * make a friendly ID string.
    *