def makeLaMnO3():
from pyobjcryst.crystal import Crystal
from pyobjcryst.atom import Atom
from pyobjcryst.scatteringpower import ScatteringPowerAtom
pi = numpy.pi
# It appears that ObjCryst only supports standard symbols
crystal = Crystal(5.486341, 5.619215, 7.628206, "P b n m")
crystal.SetName("LaMnO3")
# La1
sp = ScatteringPowerAtom("La1", "La")
sp.SetBiso(8 * pi * pi * 0.003)
atom = Atom(0.996096, 0.0321494, 0.25, "La1", sp)
crystal.AddScatteringPower(sp)
crystal.AddScatterer(atom)
# Mn1
sp = ScatteringPowerAtom("Mn1", "Mn")
sp.SetBiso(8 * pi * pi * 0.003)
atom = Atom(0, 0.5, 0, "Mn1", sp)
crystal.AddScatteringPower(sp)
crystal.AddScatterer(atom)
# O1
sp = ScatteringPowerAtom("O1", "O")
sp.SetBiso(8 * pi * pi * 0.003)
atom = Atom(0.0595746, 0.496164, 0.25, "O1", sp)
crystal.AddScatteringPower(sp)
crystal.AddScatterer(atom)
# O2
sp = ScatteringPowerAtom("O2", "O")
sp.SetBiso(8 * pi * pi * 0.003)
atom = Atom(0.720052, 0.289387, 0.0311126, "O2", sp)
crystal.AddScatteringPower(sp)
crystal.AddScatterer(atom)
return crystal
def makeLaMnO3():
crystal = Crystal(5.486341, 5.619215, 7.628206, "P b n m")
crystal.SetName("LaMnO3")
# La1
sp = ScatteringPowerAtom("La1", "La")
sp.SetBiso(8*pi*pi*0.003)
atom = Atom(0.996096, 0.0321494, 0.25, "La1", sp)
crystal.AddScatteringPower(sp)
crystal.AddScatterer(atom)
# Mn1
sp = ScatteringPowerAtom("Mn1", "Mn")
sp.SetBiso(8*pi*pi*0.003)
atom = Atom(0, 0.5, 0, "Mn1", sp)
crystal.AddScatteringPower(sp)
crystal.AddScatterer(atom)
# O1
sp = ScatteringPowerAtom("O1", "O")
sp.SetBiso(8*pi*pi*0.003)
atom = Atom(0.0595746, 0.496164, 0.25, "O1", sp)
crystal.AddScatteringPower(sp)
crystal.AddScatterer(atom)
# O2
sp = ScatteringPowerAtom("O2", "O")
sp.SetBiso(8*pi*pi*0.003)
atom = Atom(0.720052, 0.289387, 0.0311126, "O2", sp)
crystal.AddScatteringPower(sp)
crystal.AddScatterer(atom)
return crystal
def testDummyAtom(self):
"""Test dummy atoms."""
c = makeCrystal(*makeScatterer())
c.AddScatterer(Atom(0, 0, 0, "dummy", None))
d = c.GetScatterer("dummy")
self.assertTrue(d.GetScatteringPower() is None)
return
def makeScatterer():
sp = ScatteringPowerAtom("Ni", "Ni")
sp.SetBiso(8*pi*pi*0.003)
sp.B11 = 8*pi*pi*0.003
sp.SetBij(2, 2, 8*pi*pi*0.003)
sp.SetBij(3, 3, 8*pi*pi*0.003)
atom = Atom(0, 0, 0, "Ni", sp)
print(sp.B11)
return sp, atom
def makeScattererAnisotropic():
sp = ScatteringPowerAtom("Ni", "Ni")
sp.B11 = sp.B22 = sp.B33 = 8*pi*pi*0.003
sp.B12 = sp.B13 = sp.B23 = 0
atom = Atom(0, 0, 0, "Ni", sp)
return sp, atom
def makeScatterer():
sp = ScatteringPowerAtom("Ni", "Ni")
sp.SetBiso(8*pi*pi*0.003)
atom = Atom(0, 0, 0, "Ni", sp)
return sp, atom