Properly implemented Isotope.compare() for data and silent

Change-Id: Iff60038106b126062f2566749c5e719f4672bc7a Signed-off-by: John May <john.wilkinsonmay@gmail.com>
cdk · Dec 13, 2012 · 09868f4 · 09868f4
1 parent 2e62bde
commit 09868f4
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Showing 2 changed files with 38 additions and 6 deletions.
diff --git a/src/main/org/openscience/cdk/Isotope.java b/src/main/org/openscience/cdk/Isotope.java
@@ -288,9 +288,25 @@ public boolean compare(Object object) {
             return false;
         }
         Isotope isotope = (Isotope)object;
-        return massNumber == isotope.massNumber &&
-                exactMass == isotope.exactMass &&
-                naturalAbundance == isotope.naturalAbundance;
+        if (isotope.getMassNumber() != null && massNumber != null &&
+        	isotope.getMassNumber().intValue() != this.getMassNumber().intValue())
+        	return false;
+        if (isotope.getMassNumber() == null && massNumber != null)
+            return false;
+        if (isotope.getExactMass() != null && exactMass != null) {
+        	double diff = Math.abs(isotope.getExactMass().doubleValue() - this.getExactMass().doubleValue());
+        	if (diff > 0.0000001) return false;
+        }
+        if (isotope.getExactMass() == null && exactMass != null)
+            return false;
+        if (isotope.getNaturalAbundance() != null && naturalAbundance != null) {
+        	double diff = Math.abs(isotope.getNaturalAbundance().doubleValue() - this.getNaturalAbundance().doubleValue());
+        	if (diff > 0.0000001) return false;
+        }
+        if (isotope.getNaturalAbundance() == null && naturalAbundance != null)
+            return false;
+
+        return true;
     }
 
     public Object clone() throws CloneNotSupportedException {

diff --git a/src/main/org/openscience/cdk/silent/Isotope.java b/src/main/org/openscience/cdk/silent/Isotope.java
@@ -280,9 +280,25 @@ public boolean compare(Object object) {
             return false;
         }
         Isotope isotope = (Isotope)object;
-        return massNumber == isotope.massNumber &&
-                exactMass == isotope.exactMass &&
-                naturalAbundance == isotope.naturalAbundance;
+        if (isotope.getMassNumber() != null && massNumber != null &&
+            isotope.getMassNumber().intValue() != this.getMassNumber().intValue())
+            return false;
+        if (isotope.getMassNumber() == null && massNumber != null)
+            return false;
+        if (isotope.getExactMass() != null && exactMass != null) {
+            double diff = Math.abs(isotope.getExactMass().doubleValue() - this.getExactMass().doubleValue());
+            if (diff > 0.0000001) return false;
+        }
+        if (isotope.getExactMass() == null && exactMass != null)
+            return false;
+        if (isotope.getNaturalAbundance() != null && naturalAbundance != null) {
+            double diff = Math.abs(isotope.getNaturalAbundance().doubleValue() - this.getNaturalAbundance().doubleValue());
+            if (diff > 0.0000001) return false;
+        }
+        if (isotope.getNaturalAbundance() == null && naturalAbundance != null)
+            return false;
+
+        return true;
     }
 
     public Object clone() throws CloneNotSupportedException {