From 75aa2f504257f5564e3a88c3677905d7c392f24e Mon Sep 17 00:00:00 2001
From: Jim Procter <j.procter@dundee.ac.uk>
Date: Mon, 20 Sep 2021 11:16:44 +0100
Subject: [PATCH] JAL-3829 make sure structure data type reflects actual
 format identified

---
 src/jalview/ext/jmol/JmolParser.java |   47 ++++++++++++++++++++++++++++++----
 src/mc_view/PDBChain.java            |   31 ++++++++++++----------
 src/mc_view/PDBfile.java             |    4 +--
 3 files changed, 62 insertions(+), 20 deletions(-)

diff --git a/src/jalview/ext/jmol/JmolParser.java b/src/jalview/ext/jmol/JmolParser.java
index ae8ff7a..18d8e05 100644
--- a/src/jalview/ext/jmol/JmolParser.java
+++ b/src/jalview/ext/jmol/JmolParser.java
@@ -160,7 +160,31 @@ public class JmolParser extends StructureFile implements JmolStatusListener
     return validator;
   }
 
-
+  PDBEntry.Type jmolFiletype=null;
+  /**
+   * resolve a jmol filetype string and update the jmolFiletype field accordingly
+   * @param jmolIdentifiedFileType
+   * @return true if filetype was identified as MMCIF, PDB
+   */
+  public boolean updateFileType(String jmolIdentifiedFileType)
+  {
+    if (jmolIdentifiedFileType == null 
+            || jmolIdentifiedFileType.trim().equals(""))
+    {
+      return false;
+    }
+    if ("mmcif".equalsIgnoreCase(jmolIdentifiedFileType)) {
+      jmolFiletype = PDBEntry.Type.MMCIF;
+      return true;
+    }
+    if ("pdb".equalsIgnoreCase(jmolIdentifiedFileType))
+    {
+      jmolFiletype = PDBEntry.Type.PDB;
+      return true;
+    } 
+    return false;
+  }
+  
   public void transformJmolModelToJalview(ModelSet ms) throws IOException
   {
     try
@@ -171,8 +195,15 @@ public class JmolParser extends StructureFile implements JmolStatusListener
       List<SequenceI> prot = new ArrayList<SequenceI>();
       PDBChain tmpchain;
       String pdbId = (String) ms.getInfo(0, "title");
-      String isMMCIF = (String) ms.getInfo(0, "fileType");
-
+      boolean isMMCIF = false;
+      String jmolFileType_String = (String) ms.getInfo(0, "fileType");
+      if (updateFileType(jmolFileType_String))
+      {
+        setStructureFileType(jmolFiletype.toString());
+      }
+      
+      isMMCIF = PDBEntry.Type.MMCIF.equals(jmolFiletype);
+      
       if (pdbId == null)
       {
         setId(safeName(getDataName()));
@@ -182,7 +213,7 @@ public class JmolParser extends StructureFile implements JmolStatusListener
       {
         setId(pdbId);
         setPDBIdAvailable(true);
-        alphaFoldModel = alphaFold.search(pdbId) && isMMCIF!=null && isMMCIF.equalsIgnoreCase("mmcif");  
+        alphaFoldModel = alphaFold.search(pdbId) && isMMCIF;  
 
       }
       List<Atom> significantAtoms = convertSignificantAtoms(ms);
@@ -199,7 +230,13 @@ public class JmolParser extends StructureFile implements JmolStatusListener
           tmpchain.atoms.addElement(tmpatom);
         } else
         {
-          tmpchain = new PDBChain(getId(), tmpatom.chain,isAlphafoldModel());
+          String tempFString=null;
+          if (isAlphafoldModel())
+          {
+            tempFString = "Alphafold Reliability";
+          }
+
+          tmpchain = new PDBChain(getId(), tmpatom.chain,tempFString);
           getChains().add(tmpchain);
           tmpchain.atoms.addElement(tmpatom);
         }
diff --git a/src/mc_view/PDBChain.java b/src/mc_view/PDBChain.java
index 2a813d0..e1c90f3 100755
--- a/src/mc_view/PDBChain.java
+++ b/src/mc_view/PDBChain.java
@@ -78,11 +78,27 @@ public class PDBChain
 
   public String pdbid = "";
 
-  public PDBChain(String thePdbid, String theId, boolean isAlphaFoldModel)
+  String tfacName = "Temperature Factor";
+
+
+  public PDBChain(String thePdbid, String theId, String tempFactorColumnName)
   {
     this.pdbid = thePdbid == null ? thePdbid : thePdbid.toLowerCase();
     this.id = theId;
-    this.alphaFoldModel = isAlphaFoldModel;
+    if (tempFactorColumnName!=null && tempFactorColumnName.length()>0)
+    {
+      tfacName = tempFactorColumnName;
+    }
+  }
+
+  /**
+   * import chain data assuming Temperature Factor is in the Temperature Factor column
+   * @param thePdbid
+   * @param theId
+   */
+  public PDBChain(String thePdbid, String theId)
+  {
+    this(thePdbid,theId, null);
   }
 
   /**
@@ -92,8 +108,6 @@ public class PDBChain
 
   public Mapping shadowMap;
 
-  private boolean alphaFoldModel;
-
   public void setNewlineString(String nl)
   {
     newline = nl;
@@ -493,11 +507,6 @@ public class PDBChain
         min = Math.min(min, annots[i].value);
         resAnnotation.setElementAt(null, i);
       }
-      String tfacName = "Temperature Factor";
-      if (isAlphaFoldModel())
-      {
-        tfacName = "Alphafold Reliability";
-      }
       AlignmentAnnotation tfactorann = new AlignmentAnnotation(
               tfacName, tfacName + " for " + pdbid + id,
               annots, min, max, AlignmentAnnotation.LINE_GRAPH);
@@ -509,10 +518,6 @@ public class PDBChain
     }
   }
 
-  private boolean isAlphaFoldModel()
-  {
-    return alphaFoldModel;
-  }
 
   /**
    * Colour start/end of bonds by charge
diff --git a/src/mc_view/PDBfile.java b/src/mc_view/PDBfile.java
index 24e0435..0eb14cd 100755
--- a/src/mc_view/PDBfile.java
+++ b/src/mc_view/PDBfile.java
@@ -154,8 +154,8 @@ public class PDBfile extends StructureFile
             tmpchain.atoms.addElement(tmpatom);
           } else
           {
-            // PDBfile never handles alphafold models, so false
-            tmpchain = new PDBChain(getId(), tmpatom.chain, false);
+            // PDBfile never handles alphafold models
+            tmpchain = new PDBChain(getId(), tmpatom.chain);
             getChains().add(tmpchain);
             tmpchain.atoms.addElement(tmpatom);
           }
-- 
1.7.10.2