def testA1(self):
struct = matter.Structure(
lattice=matter.Lattice(a=1, b=1, c=1, alpha=60, beta=60, gamma=60),
sgid=225,
atoms=[matter.Atom('Cu')],
)
self.assertEqual(StrukturberichtDesignationFinder().find(struct), A1)
return
def testMethodInStructureClass(self):
struct = matter.Structure(
lattice=matter.Lattice(a=1, b=1, c=1, alpha=60, beta=60, gamma=60),
sgid=225,
atoms=[matter.Atom('Cu')],
)
self.assertEqual(struct.StrukturberichtDesignation, A1)
return
def testB2(self):
struct = matter.Structure(
lattice=matter.Lattice(a=1, b=1, c=1, alpha=90, beta=90, gamma=90),
sgid=221,
atoms=[matter.Atom('Cs'),
matter.Atom('Cl', xyz=[0.5, 0.5, 0.5])],
)
self.assertEqual(StrukturberichtDesignationFinder().find(struct), B2)
return
def _qVector(self, h, k, l):
"Returns q-vector from (h, k, l) parameters"
import numpy
lat = matter.Lattice(self._a, self._b, self._c, self._alpha,
self._beta, self._gamma)
rb = lat.recbase # Reciprocal matrix
trb = rb.T # Should I transpose it?
q = 2 * PI * (h * trb[0] + k * trb[1] + l * trb[2])
return numpy.sqrt(numpy.dot(q, q))
def testA2(self):
struct = matter.Structure(
lattice=matter.Lattice(a=1,
b=1,
c=1,
alpha=acos1_3,
beta=acos1_3,
gamma=acos1_3),
sgid=229,
atoms=[matter.Atom('Cu')],
)
self.assertEqual(StrukturberichtDesignationFinder().find(struct), A2)
struct = matter.Structure(
lattice=matter.Lattice(a=1, b=1, c=1, alpha=90, beta=90, gamma=90),
sgid=229,
atoms=[
matter.Atom('Cu', xyz=[0, 0, 0]),
matter.Atom('Cu', xyz=[0.5, 0.5, 0.5])
],
)
self.assertEqual(StrukturberichtDesignationFinder().find(struct), A2)
return
def testWriter(self):
p = getParser()
from danse.ins import matter
a = 1.5
lattice = matter.Lattice(2 * a, 2 * a, 2 * a, 90, 90, 90)
atoms = [matter.Atom('Ni'), matter.Atom('Ni', (0.5, 0.5, 0.5))]
struct = Structure(lattice=lattice, atoms=atoms, sgid=229)
print 'original unitcell, cartesian coords'
print '\n'.join(p.toLines(struct))
print 'original unitcell, fractional coords'
print '\n'.join(p.toLines(struct, use_fractional_coordinates=1))
print 'primitive unitcell, cartesian coords'
print '\n'.join(p.toLines(struct, use_primitive_unitcell=1))
print 'primitive unitcell, fractional coords'
print '\n'.join(
p.toLines(struct,
use_primitive_unitcell=1,
use_fractional_coordinates=1))
return
