GasteigerMarsiliPartialCharges implements IChargeCalculator { public void setStepSize(int step) { STEP_SIZE = step; } GasteigerMarsiliPartialCharges(); void setChiCatHydrogen(double chiCat); void setMaxGasteigerDamp(double damp); void setMaxGasteigerIters(double iters); double getChiCatHydrogen(); double getMaxGasteigerDamp(); double getMaxGasteigerIters(); IAtomContainer assignGasteigerMarsiliSigmaPartialCharges(IAtomContainer ac, boolean setCharge); @Override void calculateCharges(IAtomContainer container); int getStepSize(); void setStepSize(int step); double[] assignGasteigerSigmaMarsiliFactors(IAtomContainer ac);  }
@Test public void testSetStepSize() throws Exception { GasteigerMarsiliPartialCharges peoe = new GasteigerMarsiliPartialCharges(); int STEP_SIZE = 22; peoe.setStepSize(STEP_SIZE); Assert.assertEquals(STEP_SIZE, peoe.getStepSize()); }