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Added two test cases for bugs in IsotopePatternGenerator. #251

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merged 1 commit into from Nov 28, 2016
Merged

Added two test cases for bugs in IsotopePatternGenerator. #251

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32 changes: 32 additions & 0 deletions tool/formula/src/test/java/org/openscience/cdk/formula/IsotopePatternGeneratorTest.java
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Expand Up @@ -281,4 +281,36 @@ public void testCalculateIsotopesC20H30Fe2P2S4Cl4() {
IsotopePattern isos = isotopeGe.getIsotopes(molFor);
Assert.assertEquals(35, isos.getNumberOfIsotopes());
}

@Test
public void testGeneratorSavesState() {
IsotopePatternGenerator isogen = new IsotopePatternGenerator(.1);

IMolecularFormula mf1 = MolecularFormulaManipulator.getMolecularFormula("C6H12O6", builder);
IsotopePattern ip1 = isogen.getIsotopes(mf1);
Assert.assertEquals(1, ip1.getNumberOfIsotopes());

IMolecularFormula mf2 = MolecularFormulaManipulator.getMolecularFormula("C6H12O6", builder);
IsotopePattern ip2 = isogen.getIsotopes(mf2);
Assert.assertEquals(1, ip2.getNumberOfIsotopes());
}

@Test
public void testGetIsotopes_IMolecularFormula_Charged() {
IsotopePatternGenerator isogen = new IsotopePatternGenerator(.1);

IMolecularFormula mfPositive = MolecularFormulaManipulator.getMolecularFormula("C6H12O6Na", builder);
mfPositive.setCharge(1);
IsotopePattern ip1 = isogen.getIsotopes(mfPositive);
Assert.assertEquals(1, ip1.getNumberOfIsotopes());

isogen = new IsotopePatternGenerator(.1);
IMolecularFormula mfNeutral = MolecularFormulaManipulator.getMolecularFormula("C6H12O6Na", builder);
mfNeutral.setCharge(0);
IsotopePattern ip2 = isogen.getIsotopes(mfNeutral);
Assert.assertEquals(1, ip2.getNumberOfIsotopes());

Assert.assertNotEquals(ip1.getIsotope(0).getMass(), ip2.getIsotope(0).getMass());
}

}