X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fio%2FStructureFile.java;h=fb416dba2f634e6a8b37767e12b3461a33ec5e0d;hb=5aa8888ce7093703fc7e5ed4cc24d4d7059a8299;hp=3025907fe46adc023add9e13001dddebcf85dae2;hpb=f4766a7bbcfae845fc95923b01fa14ff83d589ff;p=jalview.git

diff --git a/src/jalview/io/StructureFile.java b/src/jalview/io/StructureFile.java
index 3025907..fb416db 100644
--- a/src/jalview/io/StructureFile.java
+++ b/src/jalview/io/StructureFile.java
@@ -20,6 +20,13 @@
  */
 package jalview.io;
 
+import java.awt.Color;
+import java.io.IOException;
+import java.lang.reflect.Constructor;
+import java.net.MalformedURLException;
+import java.util.List;
+import java.util.Vector;
+
 import jalview.analysis.AlignSeq;
 import jalview.api.FeatureSettingsModelI;
 import jalview.datamodel.Alignment;
@@ -30,15 +37,10 @@ import jalview.datamodel.DBRefSource;
 import jalview.datamodel.PDBEntry;
 import jalview.datamodel.PDBEntry.Type;
 import jalview.datamodel.SequenceI;
+import jalview.ext.jmol.JmolParser;
 import jalview.structure.StructureImportSettings;
-
-import java.awt.Color;
-import java.io.IOException;
-import java.lang.reflect.Constructor;
-import java.util.List;
-import java.util.Vector;
-
-import MCview.PDBChain;
+import jalview.structure.StructureImportSettings.TFType;
+import mc_view.PDBChain;
 
 public abstract class StructureFile extends AlignFile
 {
@@ -68,15 +70,70 @@ public abstract class StructureFile extends AlignFile
 
   private boolean pdbIdAvailable;
 
-  public StructureFile(String inFile, DataSourceType sourceType)
+  private StructureImportSettings.TFType temperatureFactorType = TFType.DEFAULT;
+
+  private String paeMatrix = null;
+
+  private boolean alphaFoldModel;
+
+  public void setPAEMatrix(String paeFilename)
+  {
+    paeMatrix = paeFilename;
+  }
+
+  public String getPAEMatrix()
+  {
+    return paeMatrix;
+  }
+
+  public boolean hasPAEMatrix()
+  {
+    return paeMatrix != null;
+  }
+
+  public void setTemperatureFactorType(StructureImportSettings.TFType t)
+  {
+    this.temperatureFactorType = t;
+  }
+
+  public StructureImportSettings.TFType getTemperatureFactorType()
+  {
+    return temperatureFactorType;
+  }
+
+  public void setAlphafoldModel(boolean afm)
+  {
+    alphaFoldModel = afm;
+  }
+
+  public boolean isAlphafoldModel()
+  {
+    return alphaFoldModel;
+  }
+
+  public StructureFile(Object inFile, DataSourceType sourceType)
           throws IOException
   {
-    super(inFile, sourceType);
+    this(inFile, sourceType, null);
+  }
+
+  public StructureFile(Object inFile, DataSourceType sourceType,
+          StructureImportSettings.TFType tempfacType) throws IOException
+  {
+    super(false, inFile, sourceType);
+    this.setTemperatureFactorType(tempfacType);
+    doParse();
   }
 
   public StructureFile(FileParse fp) throws IOException
   {
-    super(fp);
+    this(fp, true);
+  }
+
+  public StructureFile(FileParse fp, boolean doXferSettings)
+          throws IOException
+  {
+    super(fp, doXferSettings);
   }
 
   public void addSettings(boolean addAlignmentAnnotations,
@@ -89,16 +146,20 @@ public abstract class StructureFile extends AlignFile
 
   public void xferSettings()
   {
-    this.visibleChainAnnotation = StructureImportSettings
-            .isVisibleChainAnnotation();
-    this.predictSecondaryStructure = StructureImportSettings
-            .isProcessSecondaryStructure();
-    this.externalSecondaryStructure = StructureImportSettings
-            .isExternalSecondaryStructure();
-
+    if (this.getDoXferSettings())
+    {
+      this.visibleChainAnnotation = StructureImportSettings
+              .isVisibleChainAnnotation();
+      this.predictSecondaryStructure = StructureImportSettings
+              .isProcessSecondaryStructure();
+      this.externalSecondaryStructure = StructureImportSettings
+              .isExternalSecondaryStructure();
+      this.temperatureFactorType = StructureImportSettings
+              .getTemperatureFactorType();
+    }
   }
 
-  public StructureFile(boolean parseImmediately, String dataObject,
+  public StructureFile(boolean parseImmediately, Object dataObject,
           DataSourceType sourceType) throws IOException
   {
     super(parseImmediately, dataObject, sourceType);
@@ -119,6 +180,7 @@ public abstract class StructureFile extends AlignFile
     pdbSequence.setName(getId() + "|" + pdbSequence.getName());
     PDBEntry entry = new PDBEntry();
     entry.setId(getId());
+    entry.setFakedPDBId(!isPPDBIdAvailable());
     entry.setType(getStructureFileType());
     if (chain.id != null)
     {
@@ -287,7 +349,7 @@ public abstract class StructureFile extends AlignFile
     {
       try
       {
-        processWithJmolParser(proteinSequences);
+        processWithJmolParser(proteinSequences, true);
       } catch (Exception x)
       {
         System.err.println(
@@ -298,7 +360,8 @@ public abstract class StructureFile extends AlignFile
   }
 
   @SuppressWarnings({ "unchecked", "rawtypes" })
-  private void processWithJmolParser(List<SequenceI> prot) throws Exception
+  private void NOTprocessWithJmolParser(List<SequenceI> prot)
+          throws Exception
   {
     try
     {
@@ -318,6 +381,8 @@ public abstract class StructureFile extends AlignFile
                 .setProcessSecondaryStructure(predictSecondaryStructure);
         StructureImportSettings
                 .setExternalSecondaryStructure(externalSecondaryStructure);
+        StructureImportSettings
+                .setTemperatureFactorType(temperatureFactorType);
         Object jmf = constructor.newInstance(args);
         AlignmentI al = new Alignment((SequenceI[]) cl
                 .getMethod("getSeqsAsArray", new Class[] {}).invoke(jmf));
@@ -342,7 +407,44 @@ public abstract class StructureFile extends AlignFile
     StructureImportSettings.setShowSeqFeatures(true);
   }
 
-  public PDBChain findChain(String id) throws Exception
+  private void processWithJmolParser(List<SequenceI> prot,
+          boolean doXferSettings) throws MalformedURLException, IOException
+  {
+    FileParse fp = new FileParse(getDataName(), dataSourceType);
+
+    StructureImportSettings.setShowSeqFeatures(false);
+    StructureImportSettings.setVisibleChainAnnotation(false);
+    StructureImportSettings
+            .setProcessSecondaryStructure(predictSecondaryStructure);
+    StructureImportSettings
+            .setExternalSecondaryStructure(externalSecondaryStructure);
+    StructureImportSettings.setTemperatureFactorType(temperatureFactorType);
+    JmolParser jmf = new JmolParser(fp, doXferSettings);
+    AlignmentI al = new Alignment((SequenceI[]) jmf.getSeqsAsArray());
+    jmf.addAnnotations(al);
+    for (SequenceI sq : al.getSequences())
+    {
+      if (sq.getDatasetSequence() != null)
+      {
+        sq.getDatasetSequence().getAllPDBEntries().clear();
+      }
+      else
+      {
+        sq.getAllPDBEntries().clear();
+      }
+    }
+    replaceAndUpdateChains(prot, al, AlignSeq.PEP, false);
+    StructureImportSettings.setShowSeqFeatures(true);
+  }
+
+  /**
+   * Answers the first PDBChain found matching the given id, or null if none is
+   * found
+   * 
+   * @param id
+   * @return
+   */
+  public PDBChain findChain(String id)
   {
     for (PDBChain chain : getChains())
     {
@@ -351,7 +453,7 @@ public abstract class StructureFile extends AlignFile
         return chain;
       }
     }
-    throw new Exception("PDB chain not Found!");
+    return null;
   }
 
   public void makeResidueList()