X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2FMCview%2FAtom.java;h=b2fb5f520b1fba5396712fc48a3884ee612411ba;hb=17e77c3f2949a0729322b4a8d907f3f34b6a9914;hp=8b160efddbb8085ccbe27a942596599007053cf2;hpb=153dd62dc91da13ae732600e6ea55ddbe15eab39;p=jalview.git

diff --git a/src/MCview/Atom.java b/src/MCview/Atom.java
index 8b160ef..b2fb5f5 100755
--- a/src/MCview/Atom.java
+++ b/src/MCview/Atom.java
@@ -1,23 +1,28 @@
 /*
- * Jalview - A Sequence Alignment Editor and Viewer (Version 2.6)
- * Copyright (C) 2010 J Procter, AM Waterhouse, G Barton, M Clamp, S Searle
+ * Jalview - A Sequence Alignment Editor and Viewer (Version 2.9)
+ * Copyright (C) 2015 The Jalview Authors
  * 
  * 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.
- * 
+ * 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/>.
+ * You should have received a copy of the GNU General Public License
+ * along with Jalview.  If not, see <http://www.gnu.org/licenses/>.
+ * The Jalview Authors are detailed in the 'AUTHORS' file.
  */
 package MCview;
 
-import java.awt.*;
+import jalview.schemes.ResidueProperties;
+
+import java.awt.Color;
 
 public class Atom
 {
@@ -45,6 +50,12 @@ public class Atom
 
   public String chain;
 
+  /**
+   * this is a temporary value - designed to store the position in sequence that
+   * this atom corresponds to after aligning the chain to a SequenceI object. Do
+   * not rely on its value being correct when visualizing sequence colourings on
+   * the structure - use the StructureSelectionManager's mapping instead.
+   */
   public int alignmentMapping = -1;
 
   public int atomIndex;
@@ -53,6 +64,8 @@ public class Atom
 
   public float tfactor = 0;
 
+  // need these if we ever want to export Atom data
+  // public boolean tfacset=true,occset=true;
   public boolean isSelected = false;
 
   public Atom(String str)
@@ -62,18 +75,38 @@ public class Atom
     name = str.substring(12, 15).trim();
 
     resName = str.substring(17, 20);
+    // JAL-1828 treat MSE Selenomethionine as MET (etc)
+    resName = ResidueProperties.getCanonicalAminoAcid(resName);
 
     chain = str.substring(21, 22);
 
     resNumber = Integer.parseInt(str.substring(22, 26).trim());
     resNumIns = str.substring(22, 27);
     insCode = str.substring(26, 27).charAt(0);
-    this.x = (float) (new Float(str.substring(30, 38).trim()).floatValue());
-    this.y = (float) (new Float(str.substring(38, 46).trim()).floatValue());
-    this.z = (float) (new Float(str.substring(47, 55).trim()).floatValue());
-    occupancy = (float) (new Float(str.substring(54, 60).trim())
-            .floatValue());
-    tfactor = (float) (new Float(str.substring(60, 66).trim()).floatValue());
+    this.x = (new Float(str.substring(30, 38).trim()).floatValue());
+    this.y = (new Float(str.substring(38, 46).trim()).floatValue());
+    this.z = (new Float(str.substring(47, 55).trim()).floatValue());
+    // optional entries - see JAL-730
+    String tm = str.substring(54, 60).trim();
+    if (tm.length() > 0)
+    {
+      occupancy = (new Float(tm)).floatValue();
+    }
+    else
+    {
+      occupancy = 1f; // default occupancy
+      // see note above: occset=false;
+    }
+    tm = str.substring(60, 66).trim();
+    if (tm.length() > 0)
+    {
+      tfactor = (new Float(tm).floatValue());
+    }
+    else
+    {
+      tfactor = 1f;
+      // see note above: tfacset=false;
+    }
   }
 
   public Atom(float x, float y, float z)
@@ -82,7 +115,4 @@ public class Atom
     this.y = y;
     this.z = z;
   }
-  // public void setColor(Color col) {
-  // this.color = col;
-  // }
 }