def test_Utils_CheckGeom_GoodCheck(self):
from opan.utils import check_geom as cg
from opan.const import atom_num
# check_geom returns a tuple; success or not is the first element
self.assertTrue(cg(self.coords, self.atoms,
self.coords, self.atoms)[0])
# Also check if the atoms are swapped with atomic numbers
self.assertTrue(cg(self.coords, [atom_num[s] for s in self.atoms],
self.coords, self.atoms)[0])
def test_Utils_CheckGeom_GoodCheck(self):
from opan.utils import check_geom as cg
from opan.const import atom_num
# check_geom returns a tuple; success or not is the first element
self.assertTrue(
cg(self.coords, self.atoms, self.coords, self.atoms)[0])
# Also check if the atoms are swapped with atomic numbers
self.assertTrue(
cg(self.coords, [atom_num[s] for s in self.atoms], self.coords,
self.atoms)[0])
def test_Utils_CheckGeom_GeomSizeMismatch(self):
from opan.utils import check_geom as cg
tup = cg(self.coords, self.atoms, self.coords[:9], self.atoms[:3])
self.assertFalse(tup[0])
self.assertEqual(tup[1], self.ECGM.DIMENSION)
self.assertIsNone(tup[2])
def test_Utils_CheckGeom_GeomSizeMismatch(self):
from opan.utils import check_geom as cg
tup = cg(self.coords, self.atoms, self.coords[:9], self.atoms[:3])
self.assertFalse(tup[0])
self.assertEqual(tup[1], self.ECGM.DIMENSION)
self.assertIsNone(tup[2])
def test_Utils_CheckGeom_CoordMismatch(self):
from opan.utils import check_geom as cg
# Change one of the coordinates to achieve mismatch
coord_mod = self.coords.copy()
coord_mod[0] = -12
# Store the call result and check its contents
tup = cg(coord_mod, self.atoms, self.coords, self.atoms)
self.assertFalse(tup[0])
self.assertEqual(tup[1], self.ECGM.COORDS)
self.assertFalse(tup[2][0])
self.assertTrue(all(tup[2][1:]))
def test_Utils_CheckGeom_CoordMismatch(self):
from opan.utils import check_geom as cg
# Change one of the coordinates to achieve mismatch
coord_mod = self.coords.copy()
coord_mod[0] = -12
# Store the call result and check its contents
tup = cg(coord_mod, self.atoms, self.coords, self.atoms)
self.assertFalse(tup[0])
self.assertEqual(tup[1], self.ECGM.COORDS)
self.assertFalse(tup[2][0])
self.assertTrue(all(tup[2][1:]))
def test_Utils_CheckGeom_AtomMismatch(self):
from opan.utils import check_geom as cg
# Change one of the atoms to achieve mismatch
atoms_mod = self.atoms.copy()
atoms_mod[2] = 'C'
# Store the call result and check its contents
tup = cg(self.coords, atoms_mod, self.coords, self.atoms)
self.assertFalse(tup[0])
self.assertEqual(tup[1], self.ECGM.ATOMS)
self.assertFalse(tup[2][2])
self.assertTrue(all(tup[2][:2]))
self.assertTrue(tup[2][3])
def test_Utils_CheckGeom_AtomMismatch(self):
from opan.utils import check_geom as cg
# Change one of the atoms to achieve mismatch
atoms_mod = self.atoms.copy()
atoms_mod[2] = 'C'
# Store the call result and check its contents
tup = cg(self.coords, atoms_mod, self.coords, self.atoms)
self.assertFalse(tup[0])
self.assertEqual(tup[1], self.ECGM.ATOMS)
self.assertFalse(tup[2][2])
self.assertTrue(all(tup[2][:2]))
self.assertTrue(tup[2][3])