pCh[a + (s * atoms.length)] = pChInch[a + (s * atoms.length)] + pCh[a + ((s - 1) * atoms.length)]; ElEn[a + (s * atoms.length)] = ElEn[a + ((s - 1) * atoms.length)] + (pChInch[a + (s * atoms.length)] / getAtomicSoftnessCore(ac, a)); if (s == 9) { atoms[a].setProperty("InductivePartialCharge", new Double(pCh[a + (s * atoms.length)]));
pCh[a + (s * atoms.length)] = pChInch[a + (s * atoms.length)] + pCh[a + ((s - 1) * atoms.length)]; ElEn[a + (s * atoms.length)] = ElEn[a + ((s - 1) * atoms.length)] + (pChInch[a + (s * atoms.length)] / getAtomicSoftnessCore(ac, a)); if (s == 9) { atoms[a].setProperty("InductivePartialCharge", new Double(pCh[a + (s * atoms.length)]));
@Ignore @Test public void testGetAtomicSoftness() throws Exception { InductivePartialCharges ipc = new InductivePartialCharges(); double softness = ipc.getAtomicSoftnessCore(mol, 0); Assert.fail("Not validated - need known values"); }