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# Subset energy tests
#
# Written by Konrad Hinsen
#
from Scientific import N
class SubsetTest(object):
def test_singleSubset(self):
outside = set(self.universe.atomList())-set(self.subset1.atomList())
e, fc = self.universe.energyAndForceConstants(self.subset1)
for a1 in outside:
for a2 in outside:
self.assert_((N.fabs(fc[a1,a2].array) < 1.e-11).all())
for a1 in self.subset1.atomList():
for a2 in self.subset1.atomList():
self.assert_((N.fabs(fc[a1,a2].array) > 1.e-11).any())
def test_twoSubsets(self):
inside = set(self.subset1.atomList()) | set(self.subset2.atomList())
outside = set(self.universe.atomList())-inside
e, fc = self.universe.energyAndForceConstants(self.subset1, self.subset2)
for a1 in self.subset1.atomList():
for a2 in self.subset1.atomList():
if a1 != a2:
self.assert_((N.fabs(fc[a1,a2].array) < 1.e-11).all())
for a1 in self.subset2.atomList():
for a2 in self.subset2.atomList():
if a1 != a2:
self.assert_((N.fabs(fc[a1,a2].array) < 1.e-11).all())
for a1 in self.subset1.atomList():
for a2 in self.subset2.atomList():
self.assert_((N.fabs(fc[a1,a2].array) > 1.e-11).any())
for a1 in outside:
for a2 in outside:
self.assert_((N.fabs(fc[a1,a2].array) < 1.e-11).all())
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