class GaussianCSPATest(bettertest.TestCase):
"""C-squared Population Analysis test"""
def setUp(self):
self.data, self.logfile = getfile(Gaussian, "basicGaussian03", "dvb_sp.out")
self.analysis = CSPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsum(self):
"""Do the CSPA charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertInside(totalpopulation, formalcharge, 0.001)
class GaussianCSPATest(bettertest.TestCase):
"""C-squared Population Analysis test"""
def setUp(self):
self.data, self.logfile = getfile(Gaussian, "basicGaussian03",
"dvb_sp.out")
self.analysis = CSPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsum(self):
"""Do the CSPA charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertInside(totalpopulation, formalcharge, 0.001)
class GaussianCSPATest(unittest.TestCase):
"""C-squared Population Analysis test"""
def setUp(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian03", ["dvb_un_sp.out"])
self.analysis = CSPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the CSPA charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertAlmostEqual(totalpopulation, formalcharge, delta=1.0e-3)
def testsumspins(self):
"""Do the CSPA spins sum up to the total formal spin?"""
formalspin = self.data.homos[0] - self.data.homos[1]
totalspin = sum(self.analysis.fragspins)
self.assertAlmostEqual(totalspin, formalspin, delta=1.0e-3)
class GaussianCSPATest(unittest.TestCase):
"""C-squared Population Analysis test"""
def setUp(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian03",
["dvb_un_sp.out"])
self.analysis = CSPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the CSPA charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertAlmostEqual(totalpopulation, formalcharge, delta=1.0e-3)
def testsumspins(self):
"""Do the CSPA spins sum up to the total formal spin?"""
formalspin = self.data.homos[0] - self.data.homos[1]
totalspin = sum(self.analysis.fragspins)
self.assertAlmostEqual(totalspin, formalspin, delta=1.0e-3)