@Test public void testSetZ_Integer() { ICrystal crystal = (ICrystal) newChemObject(); int z = 2; crystal.setZ(z); Assert.assertEquals(z, crystal.getZ().intValue()); }
Assert.assertEquals(4, crystal.getZ().intValue()); Assert.assertEquals("Fm3m", crystal.getSpaceGroup()); Assert.assertEquals(2, crystal.getAtomCount());
Assert.assertEquals(4, crystal.getZ().intValue()); Assert.assertEquals("Fm3m", crystal.getSpaceGroup()); Assert.assertEquals(2, crystal.getAtomCount());
private CMLMolecule cdkCrystalToCMLMolecule(ICrystal crystal, boolean setIDs) { CMLMolecule molecule = cdkAtomContainerToCMLMolecule(crystal, false, false); CMLCrystal cmlCrystal = new CMLCrystal(); if (useCMLIDs && setIDs) { IDCreator.createIDs(crystal); } if (crystal.getID() != null && !crystal.getID().equals("")) cmlCrystal.setId(crystal.getID()); this.checkPrefix(cmlCrystal); cmlCrystal.setZ(crystal.getZ()); double[] params = CrystalGeometryTools.cartesianToNotional(crystal.getA(), crystal.getB(), crystal.getC()); logger.debug("Number of cell params: ", params.length); cmlCrystal.setCellParameters(params); molecule.appendChild(cmlCrystal); return molecule; }
write(format.reset("%8.4f").format(beta) + " "); writeln(format.reset("%8.4f").format(gamma) + ""); writeln("ZERR " + format.reset("%1.5f").format((double) crystal.getZ()) + " 0.01000 0.01000 0.01000 0.0100 0.0100 0.0100"); String spaceGroup = crystal.getSpaceGroup();
private CMLMolecule cdkCrystalToCMLMolecule(ICrystal crystal, boolean setIDs) { CMLMolecule molecule = cdkAtomContainerToCMLMolecule(crystal, false, false); CMLCrystal cmlCrystal = new CMLCrystal(); if (useCMLIDs && setIDs) { IDCreator.createIDs(crystal); } if (crystal.getID() != null && !crystal.getID().equals("")) cmlCrystal.setId(crystal.getID()); this.checkPrefix(cmlCrystal); cmlCrystal.setZ(crystal.getZ()); double[] params = CrystalGeometryTools.cartesianToNotional(crystal.getA(), crystal.getB(), crystal.getC()); logger.debug("Number of cell params: ", params.length); cmlCrystal.setCellParameters(params); molecule.appendChild(cmlCrystal); return molecule; }
Assert.assertNotNull(crystal); Assert.assertEquals(42, crystal.getAtomCount()); Assert.assertEquals(1, crystal.getZ().intValue());