def setUp(self):
self.olc = OverlapCalculator()
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.olc = OverlapCalculator()
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_parallel(self):
"""check parallel run of OverlapCalculator
"""
import multiprocessing
from diffpy.srreal.parallel import createParallelCalculator
ncpu = 4
self.pool = multiprocessing.Pool(processes=ncpu)
olc = self.olc
polc = createParallelCalculator(OverlapCalculator(), ncpu,
self.pool.imap_unordered)
olc.atomradiitable.fromString('Ti:1.6, O:0.66')
polc.atomradiitable = olc.atomradiitable
self.assertTrue(numpy.array_equal(olc(self.rutile), polc(self.rutile)))
self.assertTrue(olc.totalsquareoverlap > 0.0)
self.assertEqual(olc.totalsquareoverlap, polc.totalsquareoverlap)
self.assertEqual(sorted(zip(olc.sites0, olc.sites1)),
sorted(zip(polc.sites0, polc.sites1)))
olc.atomradiitable.resetAll()
self.assertEqual(0.0, sum(olc(self.rutile)))
self.assertEqual(0.0, sum(polc(self.rutile)))
return