tuple = []
for j in range(num_constrain):
tuple.append(num_constrain*i + j)
tuplelist.addTuple(tuple)
stored.append(tuple)
num_constrain = N*N/2
for i in range(N*N*N/num_constrain, 2*N*N*N/num_constrain):
tuple = []
for j in range(num_constrain):
tuple.append(num_constrain*i + j)
tuplelist.addTuple(tuple)
stored.append(tuple)
# check the size of FixedLocalTupleList
self.assertEqual(sum(tuplelist.size(), 0), 1.5*N*N*N/num_constrain)
# check the contained particles id
g_tuplelist = tuplelist.getTuples()
s_id = 0
for i in range(3*N*N*N/num_constrain/2):
for j in range(espressopp.MPI.COMM_WORLD.size):
if stored[s_id] in g_tuplelist[j]:
break
self.assertEqual(stored[s_id] in g_tuplelist[j], True)
s_id += 1
if __name__ == "__main__":
unittest.main()
# now build Verlet List
vl = espressopp.VerletList(system, 0.0)
self.assertEqual(vl.totalSize(), 0)
vl = espressopp.VerletList(system, 1.0)
# there are N * N * N * 6 / 2 pairs in cutoff 1.0
self.assertEqual(vl.totalSize(), N * N * N * 3)
# there are N * N * N * 18 / 2 pairs in cutoff sqrt(2.0)
vl = espressopp.VerletList(system, math.sqrt(2.0))
self.assertEqual(vl.totalSize(), N * N * N * 9);
vl = espressopp.VerletList(system, math.sqrt(3.0))
# there are N * N * N * 26 / 2 pairs in cutoff
self.assertEqual(vl.totalSize(), N * N * N * 13)
if __name__ == "__main__":
unittest.main()