def test_xyz(self):
op = SymmOp([[1, -1, 0, 0], [0, -1, 0, 0], [0, 0, -1, 0], [0, 0, 0,
1]])
s = op.as_xyz_string()
self.assertEqual(s, 'x-y, -y, -z')
self.assertEqual(op, SymmOp.from_xyz_string(s))
op2 = SymmOp([[0, -1, 0, 0.5], [1, 0, 0, 0.5], [0, 0, 1, 0.5 + 1e-7],
[0, 0, 0, 1]])
s2 = op2.as_xyz_string()
self.assertEqual(s2, '-y+1/2, x+1/2, z+1/2')
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op2 = SymmOp([[3, -2, -1, 0.5], [-1, 0, 0, 12. / 13],
[0, 0, 1, 0.5 + 1e-7], [0, 0, 0, 1]])
s2 = op2.as_xyz_string()
self.assertEqual(s2, '3x-2y-z+1/2, -x+12/13, z+1/2')
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op3 = SymmOp.from_xyz_string('3x - 2y - z+1 /2 , -x+12/ 13, z+1/2')
self.assertEqual(op2, op3)
# Ensure strings can be read in any order
op4 = SymmOp.from_xyz_string('1 /2 + 3X - 2y - z , 12/ 13-x, z+1/2')
op5 = SymmOp.from_xyz_string('+1 /2 + 3x - 2y - z , 12/ 13-x, +1/2+z')
self.assertEqual(op4, op3)
self.assertEqual(op4, op5)
self.assertEqual(op3, op5)
self.assertRaises(ValueError, self.op.as_xyz_string)
o = SymmOp.from_xyz_string('0.5+x, 0.25+y, 0.75+z')
self.assertArrayAlmostEqual(o.translation_vector, [0.5, 0.25, 0.75])
o = SymmOp.from_xyz_string('x + 0.5, y + 0.25, z + 0.75')
self.assertArrayAlmostEqual(o.translation_vector, [0.5, 0.25, 0.75])
def test_xyz(self):
op=SymmOp([[1, -1, 0, 0], [0, -1, 0, 0],
[0, 0, -1, 0], [0, 0, 0, 1]])
s=op.as_xyz_string()
self.assertEqual(s, 'x-y, -y, -z')
self.assertEqual(op, SymmOp.from_xyz_string(s))
op2=SymmOp([[0, -1, 0, 0.5], [1, 0, 0, 0.5],
[0, 0, 1, 0.5 + 1e-7], [0, 0, 0, 1]])
s2=op2.as_xyz_string()
self.assertEqual(s2, '-y+1/2, x+1/2, z+1/2')
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op2=SymmOp([[3, -2, -1, 0.5], [-1, 0, 0, 12. / 13],
[0, 0, 1, 0.5 + 1e-7], [0, 0, 0, 1]])
s2=op2.as_xyz_string()
self.assertEqual(s2, '3x-2y-z+1/2, -x+12/13, z+1/2')
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op3=SymmOp.from_xyz_string('3x - 2y - z+1 /2 , -x+12/ 13, z+1/2')
self.assertEqual(op2, op3)
# Ensure strings can be read in any order
op4=SymmOp.from_xyz_string('1 /2 + 3X - 2y - z , 12/ 13-x, z+1/2')
op5=SymmOp.from_xyz_string('+1 /2 + 3x - 2y - z , 12/ 13-x, +1/2+z')
self.assertEqual(op4, op3)
self.assertEqual(op4, op5)
self.assertEqual(op3, op5)
self.assertRaises(ValueError, self.op.as_xyz_string)
o=SymmOp.from_xyz_string('0.5+x, 0.25+y, 0.75+z')
self.assertArrayAlmostEqual(o.translation_vector, [0.5, 0.25, 0.75])
o=SymmOp.from_xyz_string('x + 0.5, y + 0.25, z + 0.75')
self.assertArrayAlmostEqual(o.translation_vector, [0.5, 0.25, 0.75])
def test_xyz(self):
op = SymmOp([[1, -1, 0, 0], [0, -1, 0, 0], [0, 0, -1, 0], [0, 0, 0, 1]])
s = op.as_xyz_string()
self.assertEqual(s, "x-y, -y, -z")
self.assertEqual(op, SymmOp.from_xyz_string(s))
op2 = SymmOp(
[[0, -1, 0, 0.5], [1, 0, 0, 0.5], [0, 0, 1, 0.5 + 1e-7], [0, 0, 0, 1]]
)
s2 = op2.as_xyz_string()
self.assertEqual(s2, "-y+1/2, x+1/2, z+1/2")
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op2 = SymmOp(
[
[3, -2, -1, 0.5],
[-1, 0, 0, 12.0 / 13],
[0, 0, 1, 0.5 + 1e-7],
[0, 0, 0, 1],
]
)
s2 = op2.as_xyz_string()
self.assertEqual(s2, "3x-2y-z+1/2, -x+12/13, z+1/2")
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op3 = SymmOp.from_xyz_string("3x - 2y - z+1 /2 , -x+12/ 13, z+1/2")
self.assertEqual(op2, op3)
# Ensure strings can be read in any order
op4 = SymmOp.from_xyz_string("1 /2 + 3X - 2y - z , 12/ 13-x, z+1/2")
op5 = SymmOp.from_xyz_string("+1 /2 + 3x - 2y - z , 12/ 13-x, +1/2+z")
self.assertEqual(op4, op3)
self.assertEqual(op4, op5)
self.assertEqual(op3, op5)
# TODO: assertWarns not in Python 2.x unittest
# update PymatgenTest for unittest2?
# self.assertWarns(UserWarning, self.op.as_xyz_string)
o = SymmOp.from_xyz_string("0.5+x, 0.25+y, 0.75+z")
self.assertArrayAlmostEqual(o.translation_vector, [0.5, 0.25, 0.75])
o = SymmOp.from_xyz_string("x + 0.5, y + 0.25, z + 0.75")
self.assertArrayAlmostEqual(o.translation_vector, [0.5, 0.25, 0.75])
def test_xyz(self):
op = SymmOp([[1, -1, 0, 0], [0, -1, 0, 0],
[0, 0, -1, 0], [0, 0, 0, 1]])
s = op.as_xyz_string()
self.assertEqual(s, 'x-y, -y, -z')
self.assertEqual(op, SymmOp.from_xyz_string(s))
op2 = SymmOp([[0, -1, 0, 0.5], [1, 0, 0, 0.5],
[0, 0, 1, 0.5+1e-7], [0, 0, 0, 1]])
s2 = op2.as_xyz_string()
self.assertEqual(s2, '-y+1/2, x+1/2, z+1/2')
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op2 = SymmOp([[3, -2, -1, 0.5], [-1, 0, 0, 12./13],
[0, 0, 1, 0.5+1e-7], [0, 0, 0, 1]])
s2 = op2.as_xyz_string()
self.assertEqual(s2, '3x-2y-z+1/2, -x+12/13, z+1/2')
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op3 = SymmOp.from_xyz_string('3x - 2y - z+1 /2 , -x+12/ 13, z+1/2')
self.assertEqual(op2, op3)
self.assertRaises(ValueError, self.op.as_xyz_string)
def test_xyz(self):
op = SymmOp([[1, -1, 0, 0], [0, -1, 0, 0],
[0, 0, -1, 0], [0, 0, 0, 1]])
s = op.as_xyz_string()
self.assertEqual(s, 'x-y, -y, -z')
self.assertEqual(op, SymmOp.from_xyz_string(s))
op2 = SymmOp([[0, -1, 0, 0.5], [1, 0, 0, 0.5],
[0, 0, 1, 0.5 + 1e-7], [0, 0, 0, 1]])
s2 = op2.as_xyz_string()
self.assertEqual(s2, '-y+1/2, x+1/2, z+1/2')
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op2 = SymmOp([[3, -2, -1, 0.5], [-1, 0, 0, 12. / 13],
[0, 0, 1, 0.5 + 1e-7], [0, 0, 0, 1]])
s2 = op2.as_xyz_string()
self.assertEqual(s2, '3x-2y-z+1/2, -x+12/13, z+1/2')
self.assertEqual(op2, SymmOp.from_xyz_string(s2))
op3 = SymmOp.from_xyz_string('3x - 2y - z+1 /2 , -x+12/ 13, z+1/2')
self.assertEqual(op2, op3)
# Ensure strings can be read in any order
op4 = SymmOp.from_xyz_string('1 /2 + 3X - 2y - z , 12/ 13-x, z+1/2')
op5 = SymmOp.from_xyz_string('+1 /2 + 3x - 2y - z , 12/ 13-x, +1/2+z')
self.assertEqual(op4, op3)
self.assertEqual(op4, op5)
self.assertEqual(op3, op5)
# TODO: assertWarns not in Python 2.x unittest
# update PymatgenTest for unittest2?
# self.assertWarns(UserWarning, self.op.as_xyz_string)
o = SymmOp.from_xyz_string('0.5+x, 0.25+y, 0.75+z')
self.assertArrayAlmostEqual(o.translation_vector, [0.5, 0.25, 0.75])
o = SymmOp.from_xyz_string('x + 0.5, y + 0.25, z + 0.75')
self.assertArrayAlmostEqual(o.translation_vector, [0.5, 0.25, 0.75])
