Updated PubchemFingperinter to not use static variables. Allows it to…

… be used in multithreaded scenarios Change-Id: Iaa9481fd1fa5793cb5fe3b449219aeb7958a983d Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net> Conflicts: src/main/org/openscience/cdk/fingerprint/PubchemFingerprinter.java
cdk · Apr 1, 2012 · 171c06b · 171c06b
1 parent e5b014b
commit 171c06b
Showing 1 changed file with 12 additions and 6 deletions.
diff --git a/src/main/org/openscience/cdk/fingerprint/PubchemFingerprinter.java b/src/main/org/openscience/cdk/fingerprint/PubchemFingerprinter.java
@@ -87,11 +87,19 @@
 public class PubchemFingerprinter implements IFingerprinter {
 
     // number of bits in this fingerprint
-    public static int FP_SIZE = 881;
+    public static final int FP_SIZE = 881;
 
     private byte[] m_bits;
 
+    private SMARTSQueryTool sqt;
     public PubchemFingerprinter() {
+        try {
+            sqt = new SMARTSQueryTool("C");
+        } catch (CDKException e) {
+            // bad practice but, the above initialization
+            // will never fail so we don't bother throwing
+            // the exception
+        }
         m_bits = new byte[(FP_SIZE + 7) >> 3];
     }
 
@@ -297,13 +305,11 @@ && countHeteroInRing(ring) > 0)
         }
     }
 
-    static class CountSubstructures {
+    class CountSubstructures {
         private IAtomContainer mol;
-        private SMARTSQueryTool sqt;
 
         public CountSubstructures(IAtomContainer m) {
             mol = m;
-            sqt = new SMARTSQueryTool("C");
         }
 
         public int countSubstructure(String smarts) throws CDKException {
@@ -315,7 +321,7 @@ public int countSubstructure(String smarts) throws CDKException {
         }
     }
 
-    static private void _generateFp(byte[] fp, IAtomContainer mol) 
+    private void _generateFp(byte[] fp, IAtomContainer mol)
                         throws CDKException {
         countElements(fp, mol);
         countRings(fp, mol);
@@ -1085,7 +1091,7 @@ private static void countRings(byte[] fp, IAtomContainer mol) {
         if (cr.countHeteroAromaticRing() >= 4) fp[b >> 3] |= MASK[b % 8];
     }
 
-    private static void countSubstructures(byte[] fp, IAtomContainer mol) throws CDKException {
+    private void countSubstructures(byte[] fp, IAtomContainer mol) throws CDKException {
         CountSubstructures cs = new CountSubstructures(mol);
         int b;