X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2FMCview%2FPDBfile.java;h=99d55b02b7e7db63d499ad2fff1c6dd065aa4c6c;hb=7d00e99455868f5895682506e495d4e12e8c2fc2;hp=6fdd9787028e0f3d55742872e0f3f81b6753f0d0;hpb=dd74fc4938723fe5ec48d4e5fdcfbe58ac42a48d;p=jalview.git

diff --git a/src/MCview/PDBfile.java b/src/MCview/PDBfile.java
index 6fdd978..99d55b0 100755
--- a/src/MCview/PDBfile.java
+++ b/src/MCview/PDBfile.java
@@ -1,20 +1,19 @@
 /*
- * Jalview - A Sequence Alignment Editor and Viewer
- * Copyright (C) 2007 AM Waterhouse, J Procter, G Barton, M Clamp, S Searle
- *
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
- * of the License, or (at your option) any later version.
- *
- * This program is distributed in the hope that it will be useful,
- * but WITHOUT ANY WARRANTY; without even the implied warranty of
- * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
- * GNU General Public License for more details.
- *
- * You should have received a copy of the GNU General Public License
- * along with this program; if not, write to the Free Software
- * Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA
+ * Jalview - A Sequence Alignment Editor and Viewer (Version 2.8)
+ * Copyright (C) 2012 J Procter, AM Waterhouse, LM Lui, J Engelhardt, G Barton, M Clamp, S Searle
+ * 
+ * This file is part of Jalview.
+ * 
+ * Jalview is free software: you can redistribute it and/or
+ * modify it under the terms of the GNU General Public License 
+ * as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
+ *  
+ * Jalview is distributed in the hope that it will be useful, but 
+ * WITHOUT ANY WARRANTY; without even the implied warranty 
+ * of MERCHANTABILITY or FITNESS FOR A PARTICULAR 
+ * PURPOSE.  See the GNU General Public License for more details.
+ * 
+ * You should have received a copy of the GNU General Public License along with Jalview.  If not, see <http://www.gnu.org/licenses/>.
  */
 package MCview;
 
@@ -23,44 +22,76 @@ import java.util.*;
 
 import java.awt.*;
 
+
+import jalview.analysis.AlignSeq;
 import jalview.datamodel.*;
+import jalview.io.FileParse;
+import jalview.ws.jws1.Annotate3D;
 
-public class PDBfile
-    extends jalview.io.AlignFile
+public class PDBfile extends jalview.io.AlignFile
 {
   public Vector chains;
+
   public String id;
 
-  public PDBfile(String inFile, String inType)
-      throws IOException
+  /**
+   * set to true to add chain alignment annotation as visible annotation.
+   */
+  boolean VisibleChainAnnotation = false;
+
+  public PDBfile(String inFile, String inType) throws Exception
   {
     super(inFile, inType);
   }
 
+  public PDBfile(FileParse source) throws Exception
+  {
+    super(source);
+  }
+
   public String print()
   {
     return null;
   }
 
-  public void parse()
-      throws IOException
+  public void parse() throws Exception
   {
-    try
-    {
-      chains = new Vector();
+    // TODO set the filename sensibly - try using data source name.
+    id = safeName(getDataName());
 
-      PDBChain tmpchain;
-      String line;
-      boolean modelFlag = false;
-      boolean terFlag = false;
+    chains = new Vector();
+    ArrayList<SequenceI> rna=new ArrayList<SequenceI>(), prot=new ArrayList<SequenceI>();
+    PDBChain tmpchain;
+    String line = null;
+    boolean modelFlag = false;
+    boolean terFlag = false;
+    String lastID = "";
 
-      int index = 0;
-      while ( (line = nextLine()) != null)
+    int index = 0;
+    String atomnam = null;
+    try
+    {
+      while ((line = nextLine()) != null)
       {
         if (line.indexOf("HEADER") == 0)
         {
-          id = line.substring(62, 67).trim();
-          continue;
+          if (line.length() > 62)
+          {
+            String tid;
+            if (line.length() > 67)
+            {
+              tid = line.substring(62, 67).trim();
+            }
+            else
+            {
+              tid = line.substring(62).trim();
+            }
+            if (tid.length() > 0)
+            {
+              id = tid;
+            }
+            continue;
+          }
         }
         // Were we to do anything with SEQRES - we start it here
         if (line.indexOf("SEQRES") == 0)
@@ -82,13 +113,13 @@ public class PDBfile
           break;
         }
         if (line.indexOf("ATOM") == 0
-            || (line.indexOf("HETATM") == 0 && !terFlag)
-            )
+                || (line.indexOf("HETATM") == 0 && !terFlag))
         {
           terFlag = false;
 
-          //Jalview is only interested in CA bonds????
-          if (!line.substring(12, 15).trim().equals("CA"))
+          // Jalview is only interested in CA bonds????
+          atomnam = line.substring(12, 15).trim();
+          if (!atomnam.equals("CA") && !atomnam.equals("P"))
           {
             continue;
           }
@@ -97,6 +128,11 @@ public class PDBfile
           tmpchain = findChain(tmpatom.chain);
           if (tmpchain != null)
           {
+            if (tmpatom.resNumIns.trim().equals(lastID))
+            {
+              // phosphorylated protein - seen both CA and P..
+              continue;
+            }
             tmpchain.atoms.addElement(tmpatom);
           }
           else
@@ -105,6 +141,7 @@ public class PDBfile
             chains.addElement(tmpchain);
             tmpchain.atoms.addElement(tmpatom);
           }
+          lastID = tmpatom.resNumIns.trim();
         }
         index++;
       }
@@ -118,31 +155,165 @@ public class PDBfile
       }
       for (int i = 0; i < chains.size(); i++)
       {
-        SequenceI dataset = ( (PDBChain) chains.elementAt(i)).
-            sequence;
+        SequenceI dataset = ((PDBChain) chains.elementAt(i)).sequence;
         dataset.setName(id + "|" + dataset.getName());
         PDBEntry entry = new PDBEntry();
         entry.setId(id);
+        entry.setProperty(new Hashtable());
+        entry.getProperty().put("CHAIN", ((PDBChain)chains.elementAt(i)).id);
         if (inFile != null)
         {
           entry.setFile(inFile.getAbsolutePath());
         }
+        else
+        {
+          // TODO: decide if we should dump the datasource to disk
+          entry.setFile(getDataName());
+        }
         dataset.addPDBId(entry);
-        getSeqs().addElement(dataset.deriveSequence()); // PDBChain objects maintain reference to dataset
+        SequenceI chainseq = dataset.deriveSequence(); // PDBChain objects
+        // maintain reference to
+        // dataset
+        seqs.addElement(chainseq);
+       if(isRNA(chainseq)==true)
+       {
+         rna.add(chainseq);
+       } else {
+         prot.add(chainseq);
+       }
+         
+        AlignmentAnnotation[] chainannot = chainseq.getAnnotation();
+        
+        if (chainannot != null)
+        {
+          for (int ai = 0; ai < chainannot.length; ai++)
+          {
+        
+            chainannot[ai].visible = VisibleChainAnnotation;
+            annotations.addElement(chainannot[ai]);
+          }
+        }
       }
-    }
-    catch (OutOfMemoryError er)
+      if (rna.size()>0)
+      try {
+        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");
+        x.printStackTrace();
+        
+      };
+    } catch (OutOfMemoryError er)
     {
       System.out.println("OUT OF MEMORY LOADING PDB FILE");
       throw new IOException("Out of memory loading PDB File");
+    } catch (NumberFormatException ex)
+    {
+      if (line != null)
+      {
+        System.err.println("Couldn't read number from line:");
+        System.err.println(line);
+      }
     }
   }
+  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.
+   * 
+   * @param dataName
+   * @return truncated dataName to after last '/'
+   */
+  private String safeName(String dataName)
+  {
+    int p = 0;
+    while ((p = dataName.indexOf("/")) > -1 && p < dataName.length())
+    {
+      dataName = dataName.substring(p + 1);
+    }
+    return dataName;
+  }
 
   public void makeResidueList()
   {
     for (int i = 0; i < chains.size(); i++)
     {
-      ( (PDBChain) chains.elementAt(i)).makeResidueList();
+      ((PDBChain) chains.elementAt(i)).makeResidueList();
     }
   }
 
@@ -150,7 +321,7 @@ public class PDBfile
   {
     for (int i = 0; i < chains.size(); i++)
     {
-      ( (PDBChain) chains.elementAt(i)).makeCaBondList();
+      ((PDBChain) chains.elementAt(i)).makeCaBondList();
     }
   }
 
@@ -158,7 +329,7 @@ public class PDBfile
   {
     for (int i = 0; i < chains.size(); i++)
     {
-      if ( ( (PDBChain) chains.elementAt(i)).id.equals(id))
+      if (((PDBChain) chains.elementAt(i)).id.equals(id))
       {
         return (PDBChain) chains.elementAt(i);
       }
@@ -171,7 +342,7 @@ public class PDBfile
   {
     for (int i = 0; i < chains.size(); i++)
     {
-      ( (PDBChain) chains.elementAt(i)).setChargeColours();
+      ((PDBChain) chains.elementAt(i)).setChargeColours();
     }
   }
 
@@ -179,7 +350,7 @@ public class PDBfile
   {
     for (int i = 0; i < chains.size(); i++)
     {
-      ( (PDBChain) chains.elementAt(i)).setChainColours(cs);
+      ((PDBChain) chains.elementAt(i)).setChainColours(cs);
     }
   }
 
@@ -187,9 +358,21 @@ public class PDBfile
   {
     for (int i = 0; i < chains.size(); i++)
     {
-      ( (PDBChain) chains.elementAt(i)).setChainColours(
-          Color.getHSBColor(1.0f / (float) i, .4f, 1.0f)
-          );
+      ((PDBChain) chains.elementAt(i)).setChainColours(Color.getHSBColor(
+              1.0f / (float) i, .4f, 1.0f));
     }
   }
+  public boolean isRNA(SequenceI seqs)
+  {
+	  for (int i=0;i<seqs.getLength();i++){
+		  if((seqs.getCharAt(i)!='A') &&(seqs.getCharAt(i)!='C')&&(seqs.getCharAt(i)!='G')&&(seqs.getCharAt(i)!='U'))
+		  {
+			  return false;
+		  }
+	  }
+	 
+		  return true;
+	  
+	  
+  }
 }