Python get_free_sphere_paramsの例

コード例 #1

 def test_get_free_sphere_params(self):
     free_sph_params = get_free_sphere_params(self.structure, rad_dict=self.rad_dict)
     # Zeo results can change in future. Hence loose comparison
     self.assertAlmostEqual(free_sph_params["inc_sph_max_dia"], 2.58251, places=1)
     self.assertAlmostEqual(free_sph_params["free_sph_max_dia"], 1.29452, places=1)
     self.assertAlmostEqual(
         free_sph_params["inc_sph_along_free_sph_path_max_dia"], 2.58251, places=1
     )

コード例 #2

ファイル: test_zeopp.py プロジェクト: Lightslayer/pymatgen

 def test_get_free_sphere_params(self):
     free_sph_params = get_free_sphere_params(self.structure,
             rad_dict=self.rad_dict)
     # Zeo results can change in future. Hence loose comparison
     self.assertAlmostEqual(
             free_sph_params['inc_sph_max_dia'], 2.58251, places=1)
     self.assertAlmostEqual(
             free_sph_params['free_sph_max_dia'], 1.29452, places=1)
     self.assertAlmostEqual(
             free_sph_params['inc_sph_along_free_sph_path_max_dia'], 
             2.58251, places=1)