def test_DiffPy_constrainAsSpaceGroup(self):
"""Test the constrainAsSpaceGroup function."""
from diffpy.srfit.structure.diffpyparset import DiffpyStructureParSet
from diffpy.srfit.structure.sgconstraints import constrainAsSpaceGroup
stru = makeLaMnO3_P1()
parset = DiffpyStructureParSet("LaMnO3", stru)
sgpars = constrainAsSpaceGroup(parset, "P b n m",
scatterers = parset.getScatterers()[::2],
constrainadps = True)
# Make sure that the new parameters were created
for par in sgpars:
self.assertNotEqual(None, par)
self.assertNotEqual(None, par.getValue() )
# Test the unconstrained atoms
for scatterer in parset.getScatterers()[1::2]:
self.assertFalse(scatterer.x.const)
self.assertFalse(scatterer.y.const)
self.assertFalse(scatterer.z.const)
self.assertFalse(scatterer.U11.const)
self.assertFalse(scatterer.U22.const)
self.assertFalse(scatterer.U33.const)
self.assertFalse(scatterer.U12.const)
self.assertFalse(scatterer.U13.const)
self.assertFalse(scatterer.U23.const)
self.assertEqual(0, len(scatterer._constraints))
proxied = [p.par for p in sgpars]
def _consttest(par):
return par.const
def _constrainedtest(par):
return par.constrained
def _proxytest(par):
return par in proxied
def _alltests(par):
return _consttest(par) or _constrainedtest(par) or _proxytest(par)
for idx, scatterer in enumerate(parset.getScatterers()[::2]):
# Under this scheme, atom 6 is free to vary
test = False
for par in [scatterer.x, scatterer.y, scatterer.z]:
test |= _alltests(par)
self.assertTrue(test)
test = False
for par in [scatterer.U11, scatterer.U22, scatterer.U33,
scatterer.U12, scatterer.U13, scatterer.U23]:
test |= _alltests(par)
self.assertTrue(test)
return
def testConstrainAsSpaceGroup(self):
"""Test the constrainAsSpaceGroup function."""
from diffpy.srfit.structure.sgconstraints import constrainAsSpaceGroup
stru = makeLaMnO3_P1()
parset = DiffpyStructureParSet("LaMnO3", stru)
sgpars = constrainAsSpaceGroup(parset, "P b n m",
scatterers = parset.getScatterers()[::2],
constrainadps = True)
# Make sure that the new parameters were created
for par in sgpars:
self.assertNotEquals(None, par)
self.assertNotEquals(None, par.getValue() )
# Test the unconstrained atoms
for scatterer in parset.getScatterers()[1::2]:
self.assertFalse(scatterer.x.const)
self.assertFalse(scatterer.y.const)
self.assertFalse(scatterer.z.const)
self.assertFalse(scatterer.U11.const)
self.assertFalse(scatterer.U22.const)
self.assertFalse(scatterer.U33.const)
self.assertFalse(scatterer.U12.const)
self.assertFalse(scatterer.U13.const)
self.assertFalse(scatterer.U23.const)
self.assertEquals(0, len(scatterer._constraints))
proxied = [p.par for p in sgpars]
def _consttest(par):
return par.const
def _constrainedtest(par):
return par.constrained
def _proxytest(par):
return par in proxied
def _alltests(par):
return _consttest(par) or _constrainedtest(par) or _proxytest(par)
for idx, scatterer in enumerate(parset.getScatterers()[::2]):
# Under this scheme, atom 6 is free to vary
test = False
for par in [scatterer.x, scatterer.y, scatterer.z]:
test |= _alltests(par)
self.assertTrue(test)
test = False
for par in [scatterer.U11, scatterer.U22, scatterer.U33,
scatterer.U12, scatterer.U13, scatterer.U23]:
test |= _alltests(par)
self.assertTrue(test)
return
