New test and make fields public

johnmay · johnmay · commit 97a820e41f32 · 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
@@ -821,10 +821,10 @@ public static double getTotalMassNumber(IMolecularFormula formula) {
         return mass;
     }
 
-    private static final int MolWeight     = 0x1;
-    private static final int AverageWeight = 0x2;
-    private static final int MonoIsotopic  = 0x3;
-    private static final int MostAbundant  = 0x4;
+    public static final int MolWeight     = 0x1;
+    public static final int AverageWeight = 0x2;
+    public static final int MonoIsotopic  = 0x3;
+    public static final int MostAbundant  = 0x4;
 
     private static double getExactMass(IsotopeFactory isofact, IIsotope atom) {
         if (atom.getExactMass() != null)
diff --git a/tool/formula/src/test/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java b/tool/formula/src/test/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java
@@ -1214,24 +1214,24 @@ public void testImplicitH() throws Exception {
         Assert.assertEquals("C6H6", MolecularFormulaManipulator.getString(f));
 
     }
-    
+
     @Test public void noNullPointerExceptionForExactMassOfRGroups() throws Exception {
         IMolecularFormula formula = new MolecularFormula();
         formula.addIsotope(new Isotope("C"));
         formula.addIsotope(new Isotope("H"), 3);
         formula.addIsotope(new Isotope("R"));
         assertThat(MolecularFormulaManipulator.getTotalExactMass(formula),
                    closeTo(15.0234, 0.01));
-    } 
-    
+    }
+
     @Test public void noNullPointerExceptionForMassOfRGroups() throws Exception {
         IMolecularFormula formula = new MolecularFormula();
         formula.addIsotope(new Isotope("C"));
         formula.addIsotope(new Isotope("H"), 3);
         formula.addIsotope(new Isotope("R"));
         assertThat(MolecularFormulaManipulator.getTotalMassNumber(formula),
                    closeTo(15.0, 0.01));
-    } 
+    }
 
     @Test public void noNullPointerExceptionForMajorMassOfRGroups() throws Exception {
         IMolecularFormula formula = new MolecularFormula();
@@ -1249,7 +1249,7 @@ public void testImplicitH() throws Exception {
         mf.addIsotope(carbon, 10);
         MolecularFormulaManipulator.getNaturalExactMass(mf);
     }
-    
+
     @Test public void acceptMinusAsInput() throws Exception {
         IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance();
         IMolecularFormula mf = MolecularFormulaManipulator.getMolecularFormula("[PO4]3–",
@@ -1387,6 +1387,25 @@ public void getMostAbundant() {
                    is("[12]C6[79]Br3[81]Br3"));
     }
 
+
+    private static void assertMass(String str, double expMass, int flav) {
+        IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance();
+        IMolecularFormula mf =
+            MolecularFormulaManipulator.getMolecularFormula(str, bldr);
+        double act = MolecularFormulaManipulator.getMass(mf, flav);
+        assertThat(act, is(closeTo(expMass, 0.01)));
+    }
+
+    @Test
+    public void C6Br6() {
+        assertMass("C6Br6", 551.485, MolWeight);
+        assertMass("C6Br6", 545.510, MonoIsotopic);
+        assertMass("C6Br6", 551.503, MostAbundant);
+        assertMass("[12]C4[13]C2Br6", 553.427, MolWeight);
+        assertMass("[12]C4[13]C2Br6", 547.516, MonoIsotopic);
+        assertMass("[12]C4[13]C2Br6", 553.510, MostAbundant);
+    }
+
     // Iron has 4 stable isotopes, 54 @ 5.85%, 56 @ 91.57%, 57 @ 2.12%, and
     // 58 @ 0.28%. Given 100 iron's we expected ~6 @ 54, ~92 @ 56 and 2 @ 57
     @Test
