GasteigerPEPEPartialCharges implements IChargeCalculator { public int getMaxGasteigerIters() { return MX_ITERATIONS; } GasteigerPEPEPartialCharges(); void setMaxGasteigerIters(int iters); void setMaxResoStruc(int numbReson); int getMaxGasteigerIters(); int getMaxResoStruc(); IAtomContainer assignGasteigerPiPartialCharges(IAtomContainer ac, boolean setCharge); @Override void calculateCharges(IAtomContainer container); int getStepSize(); void setStepSize(int step); double[][] assignrPiMarsilliFactors(IAtomContainerSet setAc);  }
@Test public void testGetMaxGasteigerIters() throws Exception { GasteigerPEPEPartialCharges peoe = new GasteigerPEPEPartialCharges(); Assert.assertEquals(8, peoe.getMaxGasteigerIters()); }