GasteigerMarsiliPartialCharges implements IChargeCalculator { public double getMaxGasteigerDamp() { return MX_DAMP; } 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 testGetMaxGasteigerDamp() throws Exception { GasteigerMarsiliPartialCharges peoe = new GasteigerMarsiliPartialCharges(); Assert.assertEquals(20, peoe.getMaxGasteigerIters(), 0.01); }