if (containerS.getAtomContainer(0).contains(atomR)) { electronegativity.setMaxIterations(6); double result = electronegativity.calculatePiElectronegativity(resonance, atomP); result1.add(result);
if (containerS.getAtomContainer(0).contains(atomR)) { electronegativity.setMaxIterations(6); double result = electronegativity.calculatePiElectronegativity(resonance, atomP); result1.add(result);
/** * A unit test suite for JUnit. * * @return The test suite * @throws Exception */ @Test public void testSetMaxIterations_Int() throws Exception { PiElectronegativity pe = new PiElectronegativity(); int maxIter = 10; pe.setMaxIterations(maxIter); Assert.assertSame(maxIter, pe.getMaxIterations()); }
if (maxIterations != -1 && maxIterations != 0) electronegativity.setMaxIterations(maxIterations); if (maxResonStruc != -1 && maxResonStruc != 0) electronegativity.setMaxResonStruc(maxResonStruc);