If NaN result, report this as Error.

olas · Jun 30, 2010 · 2f4fc94 · 2f4fc94
1 parent 7ca4762
commit 2f4fc94
Showing 1 changed file with 22 additions and 8 deletions.
diff --git a/plugins/net.bioclipse.ds.adme/src/net/bioclipse/ds/adme/impl/LogPTest.java b/plugins/net.bioclipse.ds.adme/src/net/bioclipse/ds/adme/impl/LogPTest.java
@@ -79,12 +79,18 @@ protected List<? extends ITestResult> doRunTest( ICDKMolecule cdkmol,
         DescriptorValue res= descriptor.calculate( ac);
         DoubleResult val = (DoubleResult) res.getValue();
         double result=val.doubleValue();
-        results.add(new net.bioclipse.ds.model.result.DoubleResult(
+        if (Double.isNaN(result))
+	        results.add(new net.bioclipse.ds.model.result.DoubleResult(
                                                     "XLogP"
                                                     , result
-                                                    , ITestResult.INFORMATIVE));
-
-
+                                                    , ITestResult.ERROR));
+        else{
+            results.add(new net.bioclipse.ds.model.result.DoubleResult(
+                    "XLogP"
+                    , result
+                    , ITestResult.INFORMATIVE));
+            logger.debug("   XLogP" + "=" + result);
+        }        
         /*
          * ALOGP
          */
@@ -108,10 +114,18 @@ protected List<? extends ITestResult> doRunTest( ICDKMolecule cdkmol,
         for (int i=0; i< res2.getNames().length;i++){
             String name = res2.getNames()[i];
             double value = val2.get( i );
-            if (i!=1) //Skip alogp2, which is just the squared alogp
-                results.add(new net.bioclipse.ds.model.result.DoubleResult(
-                                         name, value, ITestResult.INFORMATIVE));
-//                results.add(new SimpleResult(name + ": " + value, ITestResult.INFORMATIVE));
+
+            //Skip alogp2, which is just the squared alogp
+            if (i!=1){
+                if (Double.isNaN(value))
+                    results.add(new net.bioclipse.ds.model.result.DoubleResult(
+                            name, value, ITestResult.ERROR));
+                else{
+                    results.add(new net.bioclipse.ds.model.result.DoubleResult(
+                            name, value, ITestResult.INFORMATIVE));
+                    logger.debug("   " + name + "=" + value);
+                }
+            }
         }
 
         return results;