def test_jarvisCFID(self):
# default (all descriptors)
jcf = JarvisCFID()
self.assertEqual(len(jcf.feature_labels()), 1557)
fvec = jcf.featurize(self.cscl)
self.assertEqual(len(fvec), 1557)
self.assertAlmostEqual(fvec[-1], 0.0, places=3)
self.assertAlmostEqual(fvec[1], 591.5814, places=3)
self.assertAlmostEqual(fvec[0], 1346.755, places=3)
# a combination of descriptors
jcf = JarvisCFID(use_chem=False, use_chg=False, use_cell=False)
self.assertEqual(len(jcf.feature_labels()), 737)
fvec = jcf.featurize(self.diamond)
self.assertAlmostEqual(fvec[-1], 24, places=3)
self.assertAlmostEqual(fvec[0], 0, places=3)
def test_jarvisCFID(self):
# default (all descriptors)
jcf = JarvisCFID()
self.assertEqual(len(jcf.feature_labels()), 1557)
fvec = jcf.featurize(self.cscl)
self.assertEqual(len(fvec), 1557)
self.assertAlmostEqual(fvec[-1], 0.0, places=3)
self.assertAlmostEqual(fvec[1], 591.5814, places=3)
self.assertAlmostEqual(fvec[0], 1346.755, places=3)
# a combination of descriptors
jcf = JarvisCFID(use_chem=False, use_chg=False, use_cell=False)
self.assertEqual(len(jcf.feature_labels()), 737)
fvec = jcf.featurize(self.diamond)
self.assertAlmostEqual(fvec[-1], 24, places=3)
self.assertAlmostEqual(fvec[0], 0, places=3)