GasteigerPEPEPartialCharges implements IChargeCalculator { public void setStepSize(int step) { STEP_SIZE = step; } 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 testSetStepSize() throws Exception { GasteigerPEPEPartialCharges peoe = new GasteigerPEPEPartialCharges(); int STEP_SIZE = 22; peoe.setStepSize(STEP_SIZE); Assert.assertEquals(STEP_SIZE, peoe.getStepSize()); }