boolean setOne, boolean setMassNumber) { StringBuilder stringMF = new StringBuilder(); List<IIsotope> isotopesList = putInOrder(orderElements, formula); Integer q = formula.getCharge();
List<IIsotope> isotopesList = MolecularFormulaManipulator.putInOrder( MolecularFormulaManipulator.generateOrderEle(), cdkFormula); for (int i = 0; i < isotopesList.size(); i++) { for (Iterator<IMolecularFormula> it = cdkFormulaSet.molecularFormulas().iterator(); it.hasNext();) { IMolecularFormula cdkFormula = it.next(); List<IIsotope> isotopesList = MolecularFormulaManipulator.putInOrder( MolecularFormulaManipulator.generateOrderEle(), cdkFormula); CMLFormula cmlFormula = new CMLFormula();
List<IIsotope> isotopesList = MolecularFormulaManipulator.putInOrder( MolecularFormulaManipulator.generateOrderEle(), cdkFormula); for (int i = 0; i < isotopesList.size(); i++) { for (Iterator<IMolecularFormula> it = cdkFormulaSet.molecularFormulas().iterator(); it.hasNext();) { IMolecularFormula cdkFormula = it.next(); List<IIsotope> isotopesList = MolecularFormulaManipulator.putInOrder( MolecularFormulaManipulator.generateOrderEle(), cdkFormula); CMLFormula cmlFormula = new CMLFormula();
/** Test if isotope-list re-ordering to a user-specified element order works */ @Test public void testPutInOrder_arrayString_IMolecularFormula() { IMolecularFormula formula = new MolecularFormula(); formula.addIsotope(builder.newInstance(IIsotope.class, "C"), 2); formula.addIsotope(builder.newInstance(IIsotope.class, "H"), 2); String[] newOrder = new String[2]; newOrder[0] = "H"; newOrder[1] = "C"; List<IIsotope> list = MolecularFormulaManipulator.putInOrder(newOrder, formula); Assert.assertEquals("H", list.get(0).getSymbol()); Assert.assertEquals("C", list.get(1).getSymbol()); newOrder = new String[2]; newOrder[0] = "C"; newOrder[1] = "H"; list = MolecularFormulaManipulator.putInOrder(newOrder, formula); Assert.assertEquals("C", list.get(0).getSymbol()); Assert.assertEquals("H", list.get(1).getSymbol()); }