def test_cs(self): coords1 = make4(2.5) axes = geom._make_axes(coords1[1] - coords1[0], coords1[2]) coords1 = numpy.dot(coords1, axes.T) coords2 = make12(1.2) axes = geom._make_axes(coords2[1] - coords2[0], coords2[2]) coords2 = numpy.dot(coords2, axes.T) atoms = [['C', c] for c in numpy.vstack((coords1, coords2))] gpname, orig, axes = geom.detect_symm(atoms) self.assertEqual(gpname, 'Cs')
def test_cs(self): coords1 = make4(2.5) axes = geom._make_axes(coords1[1]-coords1[0], coords1[2]) coords1 = numpy.dot(coords1, axes.T) coords2 = make12(1.2) axes = geom._make_axes(coords2[1]-coords2[0], coords2[2]) coords2 = numpy.dot(coords2, axes.T) atoms = [['C', c] for c in numpy.vstack((coords1,coords2))] gpname, orig, axes = geom.detect_symm(atoms) self.assertEqual(gpname, 'Cs')
def test_cs(self): coords1 = make4(2.5) axes = geom._make_axes(coords1[1] - coords1[0], coords1[2]) coords1 = numpy.dot(coords1, axes.T) coords2 = make12(1.2) axes = geom._make_axes(coords2[1] - coords2[0], coords2[2]) coords2 = numpy.dot(coords2, axes.T) atoms = [['C', c] for c in numpy.vstack((coords1, coords2))] gpname, orig, axes = geom.detect_symm(atoms) self.assertEqual(gpname, 'Cs') numpy.random.seed(1) c0 = numpy.random.random((4, 3)) c0[:, 1] *= .5 c1 = c0.copy() c1[:, 1] *= -1 atoms = [['C', c] for c in numpy.vstack((c0, c1))] gpname, orig, axes = geom.detect_symm(atoms) self.assertEqual(gpname, 'Cs')
def test_cs(self): coords1 = make4(2.5) axes = geom._make_axes(coords1[1]-coords1[0], coords1[2]) coords1 = numpy.dot(coords1, axes.T) coords2 = make12(1.2) axes = geom._make_axes(coords2[1]-coords2[0], coords2[2]) coords2 = numpy.dot(coords2, axes.T) atoms = [['C', c] for c in numpy.vstack((coords1,coords2))] gpname, orig, axes = geom.detect_symm(atoms) self.assertEqual(gpname, 'Cs') numpy.random.seed(1) c0 = numpy.random.random((4,3)) c0[:,1] *= .5 c1 = c0.copy() c1[:,1] *= -1 atoms = [['C', c] for c in numpy.vstack((c0,c1))] gpname, orig, axes = geom.detect_symm(atoms) self.assertEqual(gpname, 'Cs')