Don't correct for null charge.

johnmay · johnmay · commit baae4da019cb · 2019-04-13T13:21:54.000+01:00
diff --git a/tool/formula/src/main/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java b/tool/formula/src/main/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java
@@ -813,6 +813,8 @@ public static double getTotalExactMass(IMolecularFormula formula) {
      * @return          The mass with the correction
      */
     private static double correctMass(double mass, Integer charge) {
+        if (charge == null)
+            return mass;
         double massE = 0.00054857990927;
         if (charge > 0)
             mass -= massE * charge;
