def test_wrong_symbol(self):
wrong_data = {
"atom_0": {
"sort": self._good_data["atom_0"]["sort"],
"symbol": "CA", # valid is Ca not CA
"coord": self._good_data["atom_0"]["coord"],
"mass": self._good_data["atom_0"]["mass"]
}
}
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)
def test_wrong_mass(self):
wrong_data = {
"atom_0": {
"sort": self._good_data["atom_0"]["sort"],
"symbol": self._good_data["atom_0"]["symbol"],
"coord": self._good_data["atom_0"]["coord"],
"mass": -1.0
}
}
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)
wrong_data["mass"] = 28 # int instead of float
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)
def test_wrong_sort(self):
# too large
wrong_data = {
"atom_0": {
"sort": 2,
"symbol": self._good_data["atom_0"]["symbol"],
"coord": self._good_data["atom_0"]["coord"],
"mass": self._good_data["atom_0"]["mass"]
}
}
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data["atom_0"], n_atoms=1)
# negative
wrong_data["atom_0"]["sort"] = -1,
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data["atom_0"])
# string instead of number
wrong_data["atom_0"]["sort"] = "-1"
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data["atom_0"])
def test_wrong_coord(self):
wrong_data = {
"atom_0": {
"sort": self._good_data["atom_0"]["sort"],
"symbol": self._good_data["atom_0"]["symbol"],
"coord": "wrong",
"mass": self._good_data["atom_0"]["mass"]
}
}
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)
wrong_data["coord"] = np.asarray([[1, 2], [4]])
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)
wrong_data["coord"] = np.asarray([1, 2])
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)
def test_wrong_atom(self):
wrong_data = {
"atom_0": {
"sort": self._good_data["atom_0"]["sort"],
"symbol": self._good_data["atom_0"]["symbol"],
"coord": self._good_data["atom_0"]["coord"],
"mass": self._good_data["atom_0"]["mass"]
}
}
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)
wrong_data["atom"] = 2
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)
wrong_data["atom"] = 3
with self.assertRaises(ValueError):
AtomsData._check_item(wrong_data)