def check_fake(scheme, pseudo, dowcor, local, absmean, **kwargs):
if pseudo:
sys, ugrid, mol_dens, proatomdb = get_fake_pseudo_oo()
else:
sys, ugrid, mol_dens, proatomdb = get_fake_co()
if dowcor:
wcor_numbers = range(119)
else:
wcor_numbers = []
CPartClass = cpart_schemes[scheme]
cpart = CPartClass(sys, ugrid, local, mol_dens, proatomdb, wcor_numbers,
**kwargs)
cpart.do_charges()
charges = cpart['charges']
print abs(charges.sum()), abs(charges).mean(), abs(
abs(charges).mean() - absmean)
assert abs(charges.sum()) < 1e-2
assert abs(abs(charges).mean() - absmean) < 1e-3
if kwargs.get('greedy', False):
# In case of a greedy algorithm, one should compare the proatoms
# in the partitioning object with proatoms directly evaluate with the
# proatom splines
check_proatom_splines(cpart)
def test_weight_corrections():
from horton.part.test.common import get_fake_co
sys, ugrid, mol_dens, proatomdb = get_fake_co()
funcs = [
(
sys.coordinates[0],
[
#proatomdb.get_spline(6, +1),
proatomdb.get_spline(6, 0),
#proatomdb.get_spline(6, -1),
]),
(
sys.coordinates[1],
[
#proatomdb.get_spline(8, +1),
proatomdb.get_spline(8, 0),
#proatomdb.get_spline(8, -1),
]),
]
weights = ugrid.compute_weight_corrections(funcs)
assert (weights != 1.0).any()
assert (weights == 1.0).any()
assert abs(ugrid.integrate(mol_dens, weights) - 14.0) < 6e-3
assert abs(ugrid.integrate(mol_dens) - 14.0) > 5e-2
def check_fake(scheme, pseudo, dowcor, local, absmean, **kwargs):
if pseudo:
coordinates, numbers, pseudo_numbers, ugrid, moldens, proatomdb = get_fake_pseudo_oo()
else:
coordinates, numbers, ugrid, moldens, proatomdb = get_fake_co()
pseudo_numbers = numbers.astype(float)
if dowcor:
wcor_numbers = range(119)
else:
wcor_numbers = []
CPartClass = cpart_schemes[scheme]
cpart = CPartClass(coordinates, numbers, pseudo_numbers, ugrid,
moldens, proatomdb, local=local,
wcor_numbers=wcor_numbers, **kwargs)
assert cpart.local == local
cpart.do_charges()
charges = cpart['charges']
#print abs(charges.sum()), abs(charges).mean(), abs(abs(charges).mean() - absmean)
assert abs(charges.sum()) < 1e-2
assert abs(abs(charges).mean() - absmean) < 1e-3
if kwargs.get('greedy', False):
# In case of a greedy algorithm, one should compare the proatoms
# in the partitioning object with proatoms directly evaluate with the
# proatom splines
check_proatom_splines(cpart)
def test_weight_corrections():
from horton.part.test.common import get_fake_co
coordinates, numbers, ugrid, mol_dens, proatomdb = get_fake_co()
funcs = [
(coordinates[0], [
#proatomdb.get_spline(6, +1),
proatomdb.get_spline(6, 0),
#proatomdb.get_spline(6, -1),
]),
(coordinates[1], [
#proatomdb.get_spline(8, +1),
proatomdb.get_spline(8, 0),
#proatomdb.get_spline(8, -1),
]),
]
weights = ugrid.compute_weight_corrections(funcs)
assert (weights != 1.0).any()
assert (weights == 1.0).any()
assert abs(ugrid.integrate(mol_dens, weights)-14.0) < 6e-3
assert abs(ugrid.integrate(mol_dens)-14.0) > 5e-2
