IAtom atom = crystal.getBuilder().newInstance(IAtom.class, atype); atom.setFractionalPoint3d(new Point3d(frac[0], frac[1], frac[2])); crystal.addAtom(atom);
IAtom atom = crystal.getBuilder().newInstance(IAtom.class, atype); atom.setFractionalPoint3d(new Point3d(frac[0], frac[1], frac[2])); crystal.addAtom(atom);
@Test @Override public void testAdd_IAtomContainer() { ICrystal crystal = (ICrystal) newChemObject(); IAtomContainer acetone = crystal.getBuilder().newInstance(IAtomContainer.class); IAtom c1 = crystal.getBuilder().newInstance(IAtom.class, "C"); IAtom c2 = crystal.getBuilder().newInstance(IAtom.class, "C"); IAtom o = crystal.getBuilder().newInstance(IAtom.class, "O"); IAtom c3 = crystal.getBuilder().newInstance(IAtom.class, "C"); acetone.addAtom(c1); acetone.addAtom(c2); acetone.addAtom(c3); acetone.addAtom(o); IBond b1 = crystal.getBuilder().newInstance(IBond.class, c1, c2, IBond.Order.SINGLE); IBond b2 = crystal.getBuilder().newInstance(IBond.class, c1, o, IBond.Order.DOUBLE); IBond b3 = crystal.getBuilder().newInstance(IBond.class, c1, c3, IBond.Order.SINGLE); acetone.addBond(b1); acetone.addBond(b2); acetone.addBond(b3); crystal.add(acetone); Assert.assertEquals(4, crystal.getAtomCount()); Assert.assertEquals(3, crystal.getBondCount()); }
IAtom atom = crystal.getBuilder().newInstance(IAtom.class, "C"); Point3d frac = new Point3d(); Point3d real = new Point3d();
IAtom atom = crystal.getBuilder().newInstance(IAtom.class, "C"); Point3d frac = new Point3d(); Point3d real = new Point3d();
writeMolecule(crystal.getBuilder().newInstance(IAtomContainer.class, crystal)); } catch (IOException exception) { throw new CDKException("Error while writing file: " + exception.getMessage(), exception);
writeMolecule(crystal.getBuilder().newInstance(IAtomContainer.class, crystal)); } catch (IOException exception) { throw new CDKException("Error while writing file: " + exception.getMessage(), exception);
@Test @Override public void testAddAtom_IAtom() { ICrystal crystal = (ICrystal) newChemObject(); IAtom c1 = crystal.getBuilder().newInstance(IAtom.class, "C"); crystal.addAtom(c1); Assert.assertEquals(1, crystal.getAtomCount()); }