/** {@inheritDoc} */ @Override public Point3d getFractionalPoint3d() { Point3d point3d = super.getFractionalPoint3d(); if (point3d == null) { logger.debug("Getting fractional point3d: null"); } else { logger.debug("Getting fractional point3d: x=" + point3d.x + ", y=" + point3d.y, ", z=" + point3d.z); } return point3d; }
stringContent.append(", 3D:[").append(getPoint3d()).append(']'); if (getFractionalPoint3d() != null) { stringContent.append(", F3D:[").append(getFractionalPoint3d());
stringContent.append(", 3D:[").append(getPoint3d()).append(']'); if (getFractionalPoint3d() != null) { stringContent.append(", F3D:[").append(getFractionalPoint3d());
@Test public void testAtomFract3D() throws Exception { IAtomContainer mol = new AtomContainer(); Atom atom = new Atom("N"); Point3d p3d = new Point3d(0.3, 0.4, 0.9); atom.setFractionalPoint3d(p3d); mol.addAtom(atom); IAtomContainer roundTrippedMol = CMLRoundTripTool.roundTripMolecule(convertor, mol); Assert.assertEquals(1, roundTrippedMol.getAtomCount()); IAtom roundTrippedAtom = roundTrippedMol.getAtom(0); assertEquals(atom.getFractionalPoint3d(), roundTrippedAtom.getFractionalPoint3d(), 0.00001); }