def test_parallel_bonds(self):
"""check parallel BondCalculator
"""
from diffpy.srreal.bondcalculator import BondCalculator
nickel = self.nickel
bc = BondCalculator()
d0 = bc(nickel)
pbc1 = createParallelCalculator(BondCalculator(), 3, map)
d1 = pbc1(nickel)
self.failUnless(numpy.array_equal(d0, d1))
pbc2 = createParallelCalculator(BondCalculator(), self.ncpu,
self.pool.imap_unordered)
d2 = pbc2(nickel)
self.failUnless(numpy.array_equal(d0, d2))
bc.rmax = pbc1.rmax = pbc2.rmax = 2.5
for bci in (bc, pbc1, pbc2):
bci.maskAllPairs(False)
bci.setPairMask(0, 'all', True)
bci.filterCone([1, 0, 0], 48)
d0a = bc(nickel)
self.assertEqual(8, len(d0a))
d1a = pbc1(nickel)
self.failUnless(numpy.array_equal(d0a, d1a))
d2a = pbc2(nickel)
self.failUnless(numpy.array_equal(d0a, d2a))
return
def setUp(self):
self.bdc = BondCalculator()
if not hasattr(self, 'rutile'):
type(self).rutile = loadObjCrystCrystal('rutile.cif')
if not hasattr(self, 'nickel'):
type(self).nickel = loadObjCrystCrystal('Ni.cif')
return
def setUp(self):
self.bdc = BondCalculator()
if not hasattr(self, 'rutile'):
type(self).rutile = loadDiffPyStructure('rutile.cif')
if not hasattr(self, 'nickel'):
type(self).nickel = loadDiffPyStructure('Ni.stru')
if not hasattr(self, 'niprim'):
type(self).niprim = loadDiffPyStructure('Ni_primitive.stru')
return
def test___init__(self):
"""check BondCalculator.__init__()
"""
self.assertEqual(0, self.bdc.rmin)
self.assertEqual(5, self.bdc.rmax)
self.assertEqual(0, len(self.bdc.distances))
bdc1 = BondCalculator(rmin=2, rmax=7)
self.assertEqual(2, bdc1.rmin)
self.assertEqual(7, bdc1.rmax)
self.assertRaises(TypeError, BondCalculator, invalid=55)
return
def test_distances(self):
"""check BondCalculator.distances
"""
self.bdc.eval(self.nickel)
dst = self.bdc.distances
self.assertTrue(numpy.array_equal(dst, BondCalculator()(self.nickel)))
self.assertTrue(numpy.array_equal(dst, numpy.sort(dst)))
self.bdc.maskAllPairs(False)
for i in range(4):
self.bdc.setPairMask(0, i, True)
dst0a = self.bdc(self.nickel)
idx0a = (self.bdc.sites0 == 0)
self.bdc.maskAllPairs(False)
for i in range(4):
self.bdc.setPairMask(3, i, True)
dst3a = self.bdc(self.nickel)
self.bdc.maskAllPairs(True)
dstp = self.bdc(self.niprim)
self.assertTrue(numpy.allclose(dst0a, dst3a))
self.assertTrue(numpy.allclose(dst0a[idx0a], dstp))
return
