X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fstructure%2FStructureMapping.java;h=320fa5299fa83c0ef80bdae1fff85a4ba9058081;hb=290e76172f5d4bd074764452c6a626fec4bd3b3b;hp=8a08b4739395de056f5f866326cdc2fc1c91c31e;hpb=fbc93aa214cd2976146843d2069444c59650ae54;p=jalview.git

diff --git a/src/jalview/structure/StructureMapping.java b/src/jalview/structure/StructureMapping.java
index 8a08b47..320fa52 100644
--- a/src/jalview/structure/StructureMapping.java
+++ b/src/jalview/structure/StructureMapping.java
@@ -23,6 +23,10 @@ package jalview.structure;
 import jalview.datamodel.AlignmentAnnotation;
 import jalview.datamodel.SequenceI;
 
+import java.util.ArrayList;
+import java.util.HashMap;
+import java.util.List;
+
 public class StructureMapping
 {
   String mappingDetails;
@@ -35,11 +39,31 @@ public class StructureMapping
 
   String pdbchain;
 
-  // Mapping index 0 is resNum, index 1 is atomNo
-  int[][] mapping;
+  public static final int UNASSIGNED_VALUE = -1;
+
+  private static final int PDB_RES_NUM_INDEX = 0;
+
+  private static final int PDB_ATOM_NUM_INDEX = 1;
 
+  // Mapping key is residue index while value is an array containing PDB resNum,
+  // and atomNo
+  HashMap<Integer, int[]> mapping;
+
+  /**
+   * Constructor
+   * 
+   * @param seq
+   * @param pdbfile
+   * @param pdbid
+   * @param chain
+   * @param mapping
+   *          a map from sequence to two values, { resNo, atomNo } in the
+   *          structure
+   * @param mappingDetails
+   */
   public StructureMapping(SequenceI seq, String pdbfile, String pdbid,
-          String chain, int[][] mapping, String mappingDetails)
+          String chain, HashMap<Integer, int[]> mapping,
+          String mappingDetails)
   {
     sequence = seq;
     this.pdbfile = pdbfile;
@@ -47,7 +71,6 @@ public class StructureMapping
     this.pdbchain = chain;
     this.mapping = mapping;
     this.mappingDetails = mappingDetails;
-    new Exception("StructureMapping with " + pdbfile).printStackTrace();
   }
 
   public SequenceI getSequence()
@@ -72,48 +95,115 @@ public class StructureMapping
    */
   public int getAtomNum(int seqpos)
   {
-    if (mapping.length > seqpos)
+    int[] resNumAtomMap = mapping.get(seqpos);
+    if (resNumAtomMap != null)
     {
-      return mapping[seqpos][1];
+      return resNumAtomMap[PDB_ATOM_NUM_INDEX];
     }
     else
     {
-      return 0;
+      return UNASSIGNED_VALUE;
     }
   }
 
   /**
    * 
    * @param seqpos
-   * @return 0 or the corresponding residue number for the sequence position
+   * @return UNASSIGNED_VALUE or the corresponding residue number for the
+   *         sequence position
    */
   public int getPDBResNum(int seqpos)
   {
-    if (mapping.length > seqpos)
+    int[] resNumAtomMap = mapping.get(seqpos);
+    if (resNumAtomMap != null)
     {
-      return mapping[seqpos][0];
+      return resNumAtomMap[PDB_RES_NUM_INDEX];
     }
     else
     {
-      return 0;
+      return UNASSIGNED_VALUE;
     }
   }
 
   /**
+   * Returns a (possibly empty) list of [start, end] residue positions in the
+   * mapped structure, corresponding to the given range of sequence positions
+   * 
+   * @param fromSeqPos
+   * @param toSeqPos
+   * @return
+   */
+  public List<int[]> getPDBResNumRanges(int fromSeqPos, int toSeqPos)
+  {
+    List<int[]> result = new ArrayList<int[]>();
+    int startRes = -1;
+    int endRes = -1;
+
+    for (int i = fromSeqPos; i <= toSeqPos; i++)
+    {
+      int resNo = getPDBResNum(i);
+      if (resNo == UNASSIGNED_VALUE)
+      {
+        continue; // no mapping from this sequence position
+      }
+      if (startRes == -1)
+      {
+        startRes = resNo;
+        endRes = resNo;
+      }
+      if (resNo >= startRes && resNo <= endRes)
+      {
+        // within the current range - no change
+        continue;
+      }
+      if (resNo == startRes - 1)
+      {
+        // extend beginning of current range
+        startRes--;
+        continue;
+      }
+      if (resNo == endRes + 1)
+      {
+        // extend end of current range
+        endRes++;
+        continue;
+      }
+
+      /*
+       * resNo is not within or contiguous with last range,
+       * so write out the last range
+       */
+      result.add(new int[] { startRes, endRes });
+      startRes = resNo;
+      endRes = resNo;
+    }
+
+    /*
+     * and add the last range
+     */
+    if (startRes != -1)
+    {
+      result.add(new int[] { startRes, endRes });
+    }
+
+    return result;
+  }
+
+  /**
    * 
    * @param pdbResNum
    * @return -1 or the corresponding sequence position for a pdb residue number
    */
   public int getSeqPos(int pdbResNum)
   {
-    for (int i = 0; i < mapping.length; i++)
+    for (Integer seqPos : mapping.keySet())
     {
-      if (mapping[i][0] == pdbResNum)
+      if (pdbResNum == getPDBResNum(seqPos))
       {
-        return i;
+        return seqPos;
       }
     }
-    return -1;
+    return UNASSIGNED_VALUE;
   }
 
   /**
@@ -148,4 +238,14 @@ public class StructureMapping
     }
     return ala_copy;
   }
+
+  public String getMappingDetailsOutput()
+  {
+    return mappingDetails;
+  }
+
+  public HashMap<Integer, int[]> getMapping()
+  {
+    return mapping;
+  }
 }