JAL-3829 select single best TDB structure and select structures from particular provi...
authorJim Procter <j.procter@dundee.ac.uk>
Mon, 13 Sep 2021 15:02:02 +0000 (16:02 +0100)
committerJim Procter <j.procter@dundee.ac.uk>
Mon, 13 Sep 2021 15:02:02 +0000 (16:02 +0100)
src/jalview/gui/StructureChooser.java
src/jalview/gui/structurechooser/StructureChooserQuerySource.java
src/jalview/gui/structurechooser/TDBResultAnalyser.java
src/jalview/gui/structurechooser/ThreeDBStructureChooserQuerySource.java
src/jalview/jbgui/FilterOption.java

index 864f1d0..6bcac24 100644 (file)
@@ -97,6 +97,8 @@ public class StructureChooser extends GStructureChooser
 
   private boolean cachedPDBExists;
 
+  private Collection<FTSData> lastDiscoveredStructuresSet;
+
   private static StructureViewer lastTargetedView = null;
 
   public StructureChooser(SequenceI[] selectedSeqs, SequenceI selectedSeq,
@@ -280,7 +282,9 @@ public class StructureChooser extends GStructureChooser
     {
       getResultTable()
               .setModel(data.getTableModel(discoveredStructuresSet));
+      
       noOfStructuresFound = discoveredStructuresSet.size();
+      lastDiscoveredStructuresSet=discoveredStructuresSet;
       mainFrame.setTitle(MessageManager.formatMessage(
               "label.structure_chooser_no_of_structures",
               noOfStructuresFound, totalTime));
@@ -336,6 +340,7 @@ public class StructureChooser extends GStructureChooser
   {
     Thread filterThread = new Thread(new Runnable()
     {
+
       @Override
       public void run()
       {
@@ -378,7 +383,7 @@ public class StructureChooser extends GStructureChooser
           reorderedStructuresSet.addAll(discoveredStructuresSet);
           getResultTable()
                   .setModel(data.getTableModel(reorderedStructuresSet));
-
+          
           FTSRestResponse.configureTableColumn(getResultTable(),
                   wantedFields, tempUserPrefs);
           getResultTable().getColumn("Ref Sequence").setPreferredWidth(120);
@@ -450,17 +455,33 @@ public class StructureChooser extends GStructureChooser
   protected void populateFilterComboBox(boolean haveData,
           boolean cachedPDBExist)
   {
+    populateFilterComboBox(haveData, cachedPDBExist, null);
+  }
+  /**
+   * Populates the filter combo-box options dynamically depending on discovered
+   * structures
+   */
+  protected void populateFilterComboBox(boolean haveData,
+          boolean cachedPDBExist, FilterOption lastSel)
+  {
+    
     /*
      * temporarily suspend the change listener behaviour
      */
     cmb_filterOption.removeItemListener(this);
-
+    int selSet=-1;
     cmb_filterOption.removeAllItems();
     if (haveData)
     {
       List<FilterOption> filters = data.getAvailableFilterOptions(VIEWS_FILTER);
+      data.updateAvailableFilterOptions(VIEWS_FILTER, filters, lastDiscoveredStructuresSet);
+      int p=0;
       for (FilterOption filter:filters)
       {
+        if (lastSel!=null && filter.equals(lastSel)) {
+          selSet=p;
+        }
+        p++;
         cmb_filterOption.addItem(filter);
       }
     }
@@ -477,9 +498,14 @@ public class StructureChooser extends GStructureChooser
               MessageManager.getString("label.cached_structures"), "-",
               VIEWS_LOCAL_PDB, false,null);
       cmb_filterOption.addItem(cachedOption);
-      cmb_filterOption.setSelectedItem(cachedOption);
+      if (selSet==-1) {
+        cmb_filterOption.setSelectedItem(cachedOption);
+      }
+    }
+    if (selSet>-1)
+    {
+      cmb_filterOption.setSelectedIndex(selSet);
     }
-
     cmb_filterOption.addItemListener(this);
   }
 
@@ -498,7 +524,8 @@ public class StructureChooser extends GStructureChooser
     if (selectedFilterOpt.getView() == VIEWS_FILTER)
     {
       mainFrame.setTitle(filterTitle);
-      chk_invertFilter.setVisible(true);
+      // TDB Query has no invert as yet
+      chk_invertFilter.setVisible(selectedFilterOpt.getQuerySource() instanceof PDBStructureChooserQuerySource);
       
       if (data!=selectedFilterOpt.getQuerySource() || data.needsRefetch(selectedFilterOpt)) 
       {
@@ -1074,6 +1101,8 @@ public class StructureChooser extends GStructureChooser
         public void run()
         {
           fetchStructuresMetaData();
+          //populateFilterComboBox(true, cachedPDBExists);
+
           filterResultSet(
                   ((FilterOption) cmb_filterOption.getSelectedItem())
                           .getValue());
index c18a8a2..b5646db 100644 (file)
@@ -245,4 +245,11 @@ public abstract class StructureChooserQuerySource
    */
   public abstract boolean needsRefetch(FilterOption selectedFilterOpt);
 
-}
\ No newline at end of file
+  
+  
+  public void updateAvailableFilterOptions(String VIEWS_FILTER,
+          List<FilterOption> xtantOptions, Collection<FTSData> lastFTSData)
+  {
+    // TODO Auto-generated method stub
+    
+  }}
\ No newline at end of file
index cf3cc0c..06dbe2d 100644 (file)
@@ -42,16 +42,30 @@ public class TDBResultAnalyser
 
   private int idx_resol;
 
+  /**
+   * selection model
+   */
+  private String filter=null;
+  /**
+   * limit to particular source
+   */
+  private String sourceFilter=null;
+
+  private int idx_mprov;
+
   public TDBResultAnalyser(SequenceI seq,
           Collection<FTSData> collectedResults,
-          FTSRestRequest lastTdbRequest)
+          FTSRestRequest lastTdbRequest, String fieldToFilterBy, String string)
   {
     this.seq = seq;
     this.collectedResults = collectedResults;
     this.lastTdbRequest = lastTdbRequest;
+    this.filter = fieldToFilterBy;
+    this.sourceFilter = string;
     idx_ups = lastTdbRequest.getFieldIndex("Uniprot Start");
     idx_upe = lastTdbRequest.getFieldIndex("Uniprot End");
     idx_mcat = lastTdbRequest.getFieldIndex("Model Category");
+    idx_mprov = lastTdbRequest.getFieldIndex("Provider");
     idx_mqual = lastTdbRequest.getFieldIndex("Confidence");
     idx_resol = lastTdbRequest.getFieldIndex("Resolution");
   }
@@ -81,19 +95,20 @@ public class TDBResultAnalyser
     {
       int up_s = (Integer) row.getSummaryData()[idx_ups];
       int up_e = (Integer) row.getSummaryData()[idx_upe];
-
-      if (seq == row.getSummaryData()[0] && up_e > seq.getStart()
-              && up_s < seq.getEnd())
+      String provider = (String) row.getSummaryData()[idx_mprov];
+      if (sourceFilter == null ||  sourceFilter.equals(provider))
       {
-        filteredResponse.add(row);
+        if (seq == row.getSummaryData()[0] && up_e > seq.getStart()
+                && up_s < seq.getEnd())
+        {
+          filteredResponse.add(row);
+        }
       }
     }
     // sort according to decreasing length,
     // increasing start
     Collections.sort(filteredResponse, new Comparator<FTSData>()
     {
-
-
       @Override
       public int compare(FTSData o1, FTSData o2)
       {
@@ -197,6 +212,10 @@ public class TDBResultAnalyser
         return o2_xt-o1_xt;
       }
     });
+    if (filter.equals(ThreeDBStructureChooserQuerySource.FILTER_FIRST_BEST_COVERAGE))
+    {
+      return selected.subList(0, 1);
+    }
     return selected;
   }
 
index d64d643..d465e23 100644 (file)
@@ -36,7 +36,13 @@ public class ThreeDBStructureChooserQuerySource
         extends StructureChooserQuerySource
 {
 
-  private static final String FILTER_TDBEACONS_COVERAGE = "3d_beacons_coverage";
+  private Set<String> tdBeaconsFilters = null, defaultFilters = null;
+
+  public static final String FILTER_TDBEACONS_COVERAGE = "3d_beacons_coverage";
+
+  public static final String FILTER_FIRST_BEST_COVERAGE = "3d_beacons_first_best_coverage";
+
+  private static final String FILTER_SOURCE_PREFIX = "only_";
 
   private static int MAX_QLENGTH = 7820;
 
@@ -48,12 +54,15 @@ public class ThreeDBStructureChooserQuerySource
 
   public ThreeDBStructureChooserQuerySource()
   {
+    defaultFilters = new LinkedHashSet<String>();
+    defaultFilters.add(FILTER_TDBEACONS_COVERAGE);
+    defaultFilters.add(FILTER_FIRST_BEST_COVERAGE);
+
     tdbRestClient = TDBeaconsFTSRestClient.getInstance();
     docFieldPrefs = new FTSDataColumnPreferences(
             PreferenceSource.STRUCTURE_CHOOSER,
             TDBeaconsFTSRestClient.getInstance());
-
-  }  
+  }
 
   /**
    * Builds a query string for a given sequences using its DBRef entries 3d
@@ -155,30 +164,34 @@ public class ThreeDBStructureChooserQuerySource
           FilterOption selectedFilterOpt, boolean b) throws Exception
   {
     FTSRestResponse resultList;
-    if (tdBeaconsFilter(selectedFilterOpt.getValue())) {
-    FTSRestRequest tdbRequest = getTDBeaconsRequest(seq, wantedFields);
-    resultList = tdbRestClient.executeRequest(tdbRequest);
-
-    lastTdbRequest = tdbRequest;
-    
-    // Query the PDB and add additional metadata
-    FTSRestResponse pdbResponse = fetchStructuresMetaDataFor(getPDBQuerySource(), resultList);
-    FTSRestResponse joinedResp = joinResponses(resultList,
-            pdbResponse);
-    return resultList;
-    } 
+    if (selectedFilterOpt!=null && tdBeaconsFilter(selectedFilterOpt.getValue()))
+    {
+      FTSRestRequest tdbRequest = getTDBeaconsRequest(seq, wantedFields);
+      resultList = tdbRestClient.executeRequest(tdbRequest);
+
+      lastTdbRequest = tdbRequest;
+
+      // Query the PDB and add additional metadata
+      FTSRestResponse pdbResponse = fetchStructuresMetaDataFor(
+              getPDBQuerySource(), resultList);
+      FTSRestResponse joinedResp = joinResponses(resultList, pdbResponse);
+      return resultList;
+    }
     // use the PDBFTS directly
-    resultList = getPDBQuerySource().fetchStructuresMetaData(seq, wantedFields, selectedFilterOpt, b);
+    resultList = getPDBQuerySource().fetchStructuresMetaData(seq,
+            wantedFields, selectedFilterOpt, b);
     lastTdbRequest = getPDBQuerySource().lastPdbRequest;
-    lastPdbRequest = lastTdbRequest; // both queries the same - indicates we rank using PDBe
+    lastPdbRequest = lastTdbRequest; // both queries the same - indicates we
+                                     // rank using PDBe
     return resultList;
-    
+
   }
 
-  PDBStructureChooserQuerySource pdbQuerySource=null;
+  PDBStructureChooserQuerySource pdbQuerySource = null;
+
   private PDBStructureChooserQuerySource getPDBQuerySource()
   {
-    if (pdbQuerySource==null)
+    if (pdbQuerySource == null)
     {
       pdbQuerySource = new PDBStructureChooserQuerySource();
     }
@@ -205,23 +218,71 @@ public class ThreeDBStructureChooserQuerySource
   @Override
   public List<FilterOption> getAvailableFilterOptions(String VIEWS_FILTER)
   {
-    List<FilterOption> filters = getPDBQuerySource().getAvailableFilterOptions(VIEWS_FILTER);
-    
-    filters.add(0,
-            new FilterOption("3D-Beacons Coverage",
-                    FILTER_TDBEACONS_COVERAGE, VIEWS_FILTER, true, this));
+    List<FilterOption> filters = getPDBQuerySource()
+            .getAvailableFilterOptions(VIEWS_FILTER);
+    tdBeaconsFilters = new LinkedHashSet<String>();
+    tdBeaconsFilters.addAll(defaultFilters);
+    filters.add(0, new FilterOption("Best 3D-Beacons Coverage",
+            FILTER_FIRST_BEST_COVERAGE, VIEWS_FILTER, false, this));
+    filters.add(1, new FilterOption("Multiple 3D-Beacons Coverage",
+            FILTER_TDBEACONS_COVERAGE, VIEWS_FILTER, true, this));
+
     return filters;
   }
+
+  @Override
+  public void updateAvailableFilterOptions(String VIEWS_FILTER,
+          List<FilterOption> xtantOptions, Collection<FTSData> tdbEntries)
+  {
+    if (tdbEntries !=null && lastTdbRequest != null)
+    {
+      int prov_idx = lastTdbRequest.getFieldIndex("Provider");
+
+      for (FTSData row : tdbEntries)
+      {
+        String provider = (String) row.getSummaryData()[prov_idx];
+        FilterOption providerOpt = new FilterOption("3DB Provider - " + provider,
+                FILTER_SOURCE_PREFIX + provider, VIEWS_FILTER,
+                false, this);
+        if (!xtantOptions.contains(providerOpt))
+        {
+          xtantOptions.add(1,
+                  providerOpt);
+          tdBeaconsFilters.add(FILTER_SOURCE_PREFIX+provider);
+
+        }
+      }
+    }
+
+  }
+
   private boolean tdBeaconsFilter(String fieldToFilterBy)
   {
-    return FILTER_TDBEACONS_COVERAGE.equals(fieldToFilterBy);
+    return tdBeaconsFilters != null
+            && tdBeaconsFilters.contains(fieldToFilterBy);
+  }
+
+  private String remove_prefix(String fieldToFilterBy)
+  {
+    if (tdBeaconsFilters != null
+            && tdBeaconsFilters.contains(fieldToFilterBy)
+            && !defaultFilters.contains(fieldToFilterBy))
+    {
+      return fieldToFilterBy.substring(FILTER_SOURCE_PREFIX.length());
+    }
+    else
+    {
+      return null;
+    }
   }
 
   @Override
   public boolean needsRefetch(FilterOption selectedFilterOpt)
   {
-    return tdBeaconsFilter(selectedFilterOpt.getValue()) && lastPdbRequest!=lastTdbRequest;
+    return selectedFilterOpt==null || !tdBeaconsFilter(selectedFilterOpt.getValue())
+            && lastPdbRequest != lastTdbRequest;
   }
+
   /**
    * FTSRestClient specific query builder to pick top ranked entry from a
    * fetchStructuresMetaData query
@@ -242,10 +303,11 @@ public class ThreeDBStructureChooserQuerySource
           Collection<FTSDataColumnI> wantedFields, String fieldToFilterBy,
           boolean b) throws Exception
   {
-    if (tdBeaconsFilter(fieldToFilterBy))
+    if (fieldToFilterBy!=null && tdBeaconsFilter(fieldToFilterBy))
     {
       TDBResultAnalyser analyser = new TDBResultAnalyser(seq,
-              collectedResults, lastTdbRequest);
+              collectedResults, lastTdbRequest, fieldToFilterBy,
+              remove_prefix(fieldToFilterBy));
 
       FTSRestResponse resultList = new FTSRestResponse();
 
@@ -258,10 +320,10 @@ public class ThreeDBStructureChooserQuerySource
       return resultList;
     }
     // Fall back to PDBe rankings
-    return getPDBQuerySource().selectFirstRankedQuery(seq, collectedResults, wantedFields, fieldToFilterBy, b);
+    return getPDBQuerySource().selectFirstRankedQuery(seq, collectedResults,
+            wantedFields, fieldToFilterBy, b);
   }
 
-
   @Override
   public PDBEntry[] collectSelectedRows(JTable restable, int[] selectedRows,
           List<SequenceI> selectedSeqsToView)
@@ -275,29 +337,32 @@ public class ThreeDBStructureChooserQuerySource
     int typeColumnIndex = restable.getColumn("Provider").getModelIndex();
     int categoryColumnIndex = restable.getColumn("Model Category")
             .getModelIndex();
-    final int up_start_idx = restable.getColumn("Uniprot Start").getModelIndex();
-    final int up_end_idx = restable.getColumn("Uniprot End").getModelIndex();
-    int i=0;
-    
+    final int up_start_idx = restable.getColumn("Uniprot Start")
+            .getModelIndex();
+    final int up_end_idx = restable.getColumn("Uniprot End")
+            .getModelIndex();
+    int i = 0;
+
     // bleugh!
     Integer[] sellist = new Integer[selectedRows.length];
-    for (Integer row: selectedRows)
+    for (Integer row : selectedRows)
     {
       sellist[i++] = row;
     }
     // Sort rows by coverage
-    Arrays.sort(sellist,new Comparator<Integer>()
+    Arrays.sort(sellist, new Comparator<Integer>()
     {
       @Override
       public int compare(Integer o1, Integer o2)
       {
-        int o1_xt = ((Integer)restable.getValueAt(o1, up_end_idx)) - (Integer)restable.getValueAt(o1, up_start_idx);
-        int o2_xt = ((Integer)restable.getValueAt(o2, up_end_idx)) - (Integer)restable.getValueAt(o2, up_start_idx);
-        return o2_xt-o1_xt;
+        int o1_xt = ((Integer) restable.getValueAt(o1, up_end_idx))
+                - (Integer) restable.getValueAt(o1, up_start_idx);
+        int o2_xt = ((Integer) restable.getValueAt(o2, up_end_idx))
+                - (Integer) restable.getValueAt(o2, up_start_idx);
+        return o2_xt - o1_xt;
       }
     });
 
-    
     for (int row : sellist)
     {
       // unique id - could be a horrible hash
@@ -400,7 +465,7 @@ public class ThreeDBStructureChooserQuerySource
     int pdbIdx = lastPdbRequest.getFieldIndex("PDB Id");
     int pdbTitle_idx = lastPdbRequest.getFieldIndex("Title");
     int tdbTitle_idx = getLastFTSRequest().getFieldIndex("Title");
-    
+
     List<FTSData> joinedRows = new ArrayList<FTSData>();
     for (final FTSData row : upResponse.getSearchSummary())
     {
@@ -417,7 +482,9 @@ public class ThreeDBStructureChooserQuerySource
                     .getSummaryData()[pdbTitle_idx];
           }
         }
-      } else {
+      }
+      else
+      {
         row.getSummaryData()[tdbTitle_idx] = "Model from TDB";
       }
     }
index d52dbbf..57a1a42 100644 (file)
@@ -18,7 +18,7 @@ public class FilterOption
   private String view;
 
   private boolean addSeparatorAfter;
-  
+
   private StructureChooserQuerySource querySource;
 
   /**
@@ -33,15 +33,17 @@ public class FilterOption
    * @param addSeparatorAfter
    *          - if true, a horizontal separator is rendered immediately after
    *          this filter option, otherwise
-   * @param structureChooserQuerySource - the query source that actions this filter
+   * @param structureChooserQuerySource
+   *          - the query source that actions this filter
    */
   public FilterOption(String name, String value, String view,
-          boolean addSeparatorAfter, StructureChooserQuerySource structureChooserQuerySource)
+          boolean addSeparatorAfter,
+          StructureChooserQuerySource structureChooserQuerySource)
   {
     this.name = name;
     this.value = value;
     this.view = view;
-    this.querySource=structureChooserQuerySource;
+    this.querySource = structureChooserQuerySource;
     this.addSeparatorAfter = addSeparatorAfter;
   }
 
@@ -95,4 +97,23 @@ public class FilterOption
   {
     return querySource;
   }
+
+  @Override
+  public boolean equals(Object obj)
+  {
+    if (obj instanceof FilterOption) {
+      FilterOption o=(FilterOption) obj;
+      return o.name.equals(name) && o.querySource==querySource && o.value.equals(value) && o.view==view;
+    } else {
+      return super.equals(obj);
+    }
+  }
+
+  @Override
+  public int hashCode()
+  {
+    return ("" + name + ":" + value).hashCode()
+            + (view != null ? view.hashCode() : 0)
+            + (querySource != null ? querySource.hashCode() : 0);
+  }
 }
\ No newline at end of file