def isSpaceGroupPossible(self, spacegroup):
"""Check if space group is consistent with lattice parameters.
spacegroup -- instance of SpaceGroup
Return bool.
"""
from diffpy.Structure.SymmetryUtilities import isSpaceGroupLatPar
return isSpaceGroupLatPar(spacegroup, *self.initial.lattice.abcABG())
def isSpaceGroupPossible(self, spacegroup):
"""Check if space group is consistent with lattice parameters.
spacegroup -- instance of SpaceGroup
Return bool.
"""
from diffpy.Structure.SymmetryUtilities import isSpaceGroupLatPar
return isSpaceGroupLatPar(spacegroup, *self.initial.lattice.abcABG())
def test_isSpaceGroupLatPar(self):
"""check isSpaceGroupLatPar()
"""
triclinic = GetSpaceGroup("P1")
monoclinic = GetSpaceGroup("P2")
orthorhombic = GetSpaceGroup("P222")
tetragonal = GetSpaceGroup("P4")
trigonal = GetSpaceGroup("P3")
hexagonal = GetSpaceGroup("P6")
cubic = GetSpaceGroup("P23")
self.assertTrue(isSpaceGroupLatPar(triclinic, 1, 2, 3, 40, 50, 60))
self.assertFalse(isSpaceGroupLatPar(monoclinic, 1, 2, 3, 40, 50, 60))
self.assertTrue(isSpaceGroupLatPar(monoclinic, 1, 2, 3, 90, 50, 90))
self.assertFalse(isSpaceGroupLatPar(orthorhombic, 1, 2, 3, 90, 50, 90))
self.assertTrue(isSpaceGroupLatPar(orthorhombic, 1, 2, 3, 90, 90, 90))
self.assertFalse(isSpaceGroupLatPar(tetragonal, 1, 2, 3, 90, 90, 90))
self.assertTrue(isSpaceGroupLatPar(tetragonal, 2, 2, 3, 90, 90, 90))
self.assertFalse(isSpaceGroupLatPar(trigonal, 2, 2, 3, 90, 90, 90))
self.assertTrue(isSpaceGroupLatPar(trigonal, 2, 2, 2, 80, 80, 80))
self.assertFalse(isSpaceGroupLatPar(hexagonal, 2, 2, 2, 80, 80, 80))
self.assertTrue(isSpaceGroupLatPar(hexagonal, 2, 2, 3, 90, 90, 120))
self.assertFalse(isSpaceGroupLatPar(cubic, 2, 2, 3, 90, 90, 120))
self.assertTrue(isSpaceGroupLatPar(cubic, 3, 3, 3, 90, 90, 90))
return
def test_isSpaceGroupLatPar(self):
"""check isSpaceGroupLatPar()
"""
triclinic = GetSpaceGroup("P1")
monoclinic = GetSpaceGroup("P2")
orthorhombic = GetSpaceGroup("P222")
tetragonal = GetSpaceGroup("P4")
trigonal = GetSpaceGroup("P3")
hexagonal = GetSpaceGroup("P6")
cubic = GetSpaceGroup("P23")
self.assertTrue(isSpaceGroupLatPar(triclinic, 1, 2, 3, 40, 50, 60))
self.assertFalse(isSpaceGroupLatPar(monoclinic, 1, 2, 3, 40, 50, 60))
self.assertTrue(isSpaceGroupLatPar(monoclinic, 1, 2, 3, 90, 50, 90))
self.assertFalse(isSpaceGroupLatPar(orthorhombic, 1, 2, 3, 90, 50, 90))
self.assertTrue(isSpaceGroupLatPar(orthorhombic, 1, 2, 3, 90, 90, 90))
self.assertFalse(isSpaceGroupLatPar(tetragonal, 1, 2, 3, 90, 90, 90))
self.assertTrue(isSpaceGroupLatPar(tetragonal, 2, 2, 3, 90, 90, 90))
self.assertFalse(isSpaceGroupLatPar(trigonal, 2, 2, 3, 90, 90, 90))
self.assertTrue(isSpaceGroupLatPar(trigonal, 2, 2, 2, 80, 80, 80))
self.assertFalse(isSpaceGroupLatPar(hexagonal, 2, 2, 2, 80, 80, 80))
self.assertTrue(isSpaceGroupLatPar(hexagonal, 2, 2, 3, 90, 90, 120))
self.assertFalse(isSpaceGroupLatPar(cubic, 2, 2, 3, 90, 90, 120))
self.assertTrue(isSpaceGroupLatPar(cubic, 3, 3, 3, 90, 90, 90))
return