Python Atom Exemples

Exemple #1

Fichier : testsgconstraints.py Projet : kirstenjensen/diffpy.srfit

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

Exemple #2

Fichier : pyobjcrysttestutils.py Projet : mmckerns/pyobjcryst

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

Exemple #3

Fichier : testcrystal.py Projet : xray-group/pyobjcryst

    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

Exemple #4

Fichier : pyobjcrysttest.py Projet : xray-group/pyobjcryst

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

Exemple #5

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

Exemple #6

def makeScatterer():
    sp = ScatteringPowerAtom("Ni", "Ni")
    sp.SetBiso(8*pi*pi*0.003)
    atom = Atom(0, 0, 0, "Ni", sp)
    return sp, atom