def test_from_string(self): ans = """5 H4 C1 C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.089000 H 1.026719 0.000000 -0.363000 H -0.513360 -0.889165 -0.363000 H -0.513360 0.889165 -0.363000""" xyz = XYZ.from_string(ans) mol = xyz.molecule sp = ["C", "H", "H", "H", "H"] for i, site in enumerate(mol): self.assertEqual(site.species_string, sp[i]) self.assertEqual(len(site.coords), 3) if i == 0: self.assertTrue(all([c == 0 for c in site.coords])) mol_str = """2 Random C 2.39132145462 -0.700993488928 -7.22293142224e-06 C 1.16730636786 -1.38166622735 -2.77112970359e-06 """ xyz = XYZ.from_string(mol_str) mol = xyz.molecule self.assertTrue(abs(mol[0].z) < 1e-5) self.assertTrue(abs(mol[1].z) < 1e-5)
def test_from_string(self): ans = """5 H4 C1 C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.089000 H 1.026719 0.000000 -0.363000 H -0.513360 -0.889165 -0.363000 H -0.513360 0.889165 -0.363000""" xyz = XYZ.from_string(ans) mol = xyz.molecule sp = ["C", "H", "H", "H", "H"] for i, site in enumerate(mol): self.assertEqual(site.species_string, sp[i]) self.assertEqual(len(site.coords), 3) if i == 0: self.assertTrue(all([c == 0 for c in site.coords])) mol_str = """2 Random C 2.39132145462 -0.700993488928 -7.22293142224e-06 C 1.16730636786 -1.38166622735 -2.77112970359e-06 """ xyz = XYZ.from_string(mol_str) mol = xyz.molecule self.assertTrue(abs(mol[0].z) < 1e-5) self.assertTrue(abs(mol[1].z) < 1e-5)
def test_from_string(self): ans = """5 H4 C1 C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.089000 H 1.026719 0.000000 -0.363000 H -0.513360 -0.889165 -0.363000 H -0.513360 0.889165 -0.363000""" xyz = XYZ.from_string(ans) mol = xyz.molecule sp = ["C", "H", "H", "H", "H"] for i, site in enumerate(mol): self.assertEqual(site.species_string, sp[i])
def test_from_string(self): ans = """5 H4 C1 C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.089000 H 1.026719 0.000000 -0.363000 H -0.513360 -0.889165 -0.363000 H -0.513360 0.889165 -0.363000""" xyz = XYZ.from_string(ans) mol = xyz.molecule sp = ["C", "H", "H", "H", "H"] for i, site in enumerate(mol): self.assertEqual(site.species_string, sp[i]) self.assertEqual(len(site.coords), 3) if i == 0: self.assertTrue(all([c == 0 for c in site.coords]))
def test_from_string(self): ans = """5 H4 C1 C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.089000 H 1.026719 0.000000 -0.363000 H -0.513360 -0.889165 -0.363000 H -0.513360 0.889165 -0.363000""" xyz = XYZ.from_string(ans) mol = xyz.molecule sp = ["C", "H", "H", "H", "H"] for i, site in enumerate(mol): self.assertEqual(site.species_string, sp[i]) self.assertEqual(len(site.coords), 3) if i == 0: self.assertTrue(all([c == 0 for c in site.coords]))