def fit():
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.5)
# cell.b.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt, observed, backg, 1.814691, -1.482098, 0.447632 , wavelength, spaceGroup, cell,
(atomList, magAtomList), exclusions, magnetic=True,
symmetry=symmetry, newSymmetry=basisSymmetry, base=base_line, scale=94.508, eta=0.0, zero=0.04101, error=error, muR=1.280)
m.u.range(0,10)
m.v.range(-10,0)
m.w.range(0,10)
m.scale.range(0,200)
m.eta.range(0,1)
m.base.pm(1000)
m.zero.pm(0.25)
for atomModel in m.atomListModel.atomModels:
if atomModel.magnetic:
for coeff in atomModel.coeffs:
#coeff.range(-10, 10)
coeff.range(-20,20)
#pass
#atomModel.phase.range(-np.pi*2, np.pi*2)
#m.atomListModel["Mn1"].phase.range(0, np.pi*2)
#m.atomListModel["Mn2"].phase.range(-2*np.pi, 0)
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
# makeBasis(basisSymmetry, basisIndex)
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.5)
cell.b.pm(0.5)
cell.c.pm(0.5)
# print len(H.satelliteGen(cell.cell, symmetry, float(H.getS(ttMax, wavelength))))
m = Mod.Model(
tt,
observed,
backg,
0,
0,
1,
wavelength,
spaceGroup,
cell,
(atomList, magAtomList),
exclusions,
magnetic=True,
symmetry=symmetry,
newSymmetry=basisSymmetry,
base=6512,
scale=59.143,
)
m.u.range(0, 10)
m.v.range(-10, 0)
m.w.range(0, 10)
m.scale.range(59, 60)
m.base.range(6510, 6514)
for atomModel in m.atomListModel.atomModels:
# atomModel.B.range(0, 10)
# if (atomModel.atom.multip == atomModel.sgmultip):
# # atom lies on a general position
# atomModel.x.pm(0.1)
# atomModel.y.pm(0.1)
# atomModel.z.pm(0.1)
if atomModel.magnetic:
for coeff in atomModel.coeffs:
# coeff.range(-10, 10)
coeff.range(-20, 20)
# atomModel.phase.range(0,1)
# vary Fe/Mn atom positions but keep them on the special site x,0,z
# m.atomListModel["Fe1"].x.pm(0.1)
# m.atomListModel["Fe1"].z.pm(0.1)
# m.atomListModel["Mn1"].x = m.atomListModel["Fe1"].x
# m.atomListModel["Mn1"].z = m.atomListModel["Fe1"].z
# for i in xrange(len(m.atomListModel["Fe1"].coeffs)):
# m.atomListModel["Mn1"].coeffs[i] = m.atomListModel["Fe1"].coeffs[i]
# m.atomListModel["Mn1"].phase = m.atomListModel["Fe1"].phase
# Occupancy:
# m.atomListModel["Fe1"].occ.range(0, 1)
# m.atomListModel["Mn1"].occ.range(0, 1)
# m.atomListModel["Mn1"].occ = 1 - m.atomListModel["Fe1"].occ
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
makeBasis(basisSymmetry, basisIndex)
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.2)
cell.c.pm(0.2)
m = Mod.Model(tt,
observed,
backg,
0.2979,
-0.1684,
0.03975,
wavelength,
spaceGroup,
cell, (atomList, magAtomList),
exclusions,
magnetic=True,
symmetry=symmetry,
newSymmetry=basisSymmetry)
m.u.pm(0.2)
m.v.range(-1, 0)
m.w.range(0, 1)
m.scale.range(0, 10)
for atomModel in m.atomListModel.atomModels:
# atomModel.B.range(0, 10)
# if (atomModel.atom.multip == atomModel.sgmultip):
# # atom lies on a general position
# atomModel.x.pm(0.1)
# atomModel.y.pm(0.1)
# atomModel.z.pm(0.1)
if atomModel.magnetic:
for coeff in atomModel.coeffs:
coeff.range(0, 10)
# atomModel.phase.range(0,1)
# vary Fe/Mn atom positions but keep them on the special site x,0,z
# m.atomListModel["Fe1"].x.pm(0.1)
# m.atomListModel["Fe1"].z.pm(0.1)
# m.atomListModel["Mn1"].x = m.atomListModel["Fe1"].x
# m.atomListModel["Mn1"].z = m.atomListModel["Fe1"].z
for i in xrange(len(m.atomListModel["Fe1"].coeffs)):
m.atomListModel["Mn1"].coeffs[i] = m.atomListModel["Fe1"].coeffs[i]
#m.atomListModel["Mn1"].phase = m.atomListModel["Fe1"].phase
# Occupancy:
# m.atomListModel["Fe1"].occ.range(0, 1)
# m.atomListModel["Mn1"].occ.range(0, 1)
# m.atomListModel["Mn1"].occ = 1 - m.atomListModel["Fe1"].occ
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
#makeBasis(basisSymmetry, basisIndex)
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.5)
cell.b.pm(0.5)
cell.c.pm(0.5)
#print len(H.satelliteGen(cell.cell, symmetry, float(H.getS(ttMax, wavelength))))
m = Mod.Model(tt, observed, backg, 0, 0, 1, wavelength, spaceGroup, cell,
(atomList, magAtomList), exclusions, magnetic=True,
symmetry=symmetry, newSymmetry=basisSymmetry, base=6512, scale=59.143)
m.u.range(0,10)
m.v.range(-10,0)
m.w.range(0,10)
m.scale.range(59,60)
m.base.range(6510,6514)
for atomModel in m.atomListModel.atomModels:
# atomModel.B.range(0, 10)
# if (atomModel.atom.multip == atomModel.sgmultip):
# # atom lies on a general position
# atomModel.x.pm(0.1)
# atomModel.y.pm(0.1)
# atomModel.z.pm(0.1)
if atomModel.magnetic:
for coeff in atomModel.coeffs:
#coeff.range(-10, 10)
coeff.range(-20,20)
# atomModel.phase.range(0,1)
# vary Fe/Mn atom positions but keep them on the special site x,0,z
# m.atomListModel["Fe1"].x.pm(0.1)
# m.atomListModel["Fe1"].z.pm(0.1)
# m.atomListModel["Mn1"].x = m.atomListModel["Fe1"].x
# m.atomListModel["Mn1"].z = m.atomListModel["Fe1"].z
#for i in xrange(len(m.atomListModel["Fe1"].coeffs)):
#m.atomListModel["Mn1"].coeffs[i] = m.atomListModel["Fe1"].coeffs[i]
# m.atomListModel["Mn1"].phase = m.atomListModel["Fe1"].phase
# Occupancy:
# m.atomListModel["Fe1"].occ.range(0, 1)
# m.atomListModel["Mn1"].occ.range(0, 1)
# m.atomListModel["Mn1"].occ = 1 - m.atomListModel["Fe1"].occ
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
makeBasis(basisSymmetry, basisIndex)
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.2)
cell.c.pm(0.2)
m = Mod.Model(tt, observed, backg, 0.2979, -0.1684, 0.03975, wavelength, spaceGroup, cell,
(atomList, magAtomList), exclusions, magnetic=True,
symmetry=symmetry, newSymmetry=basisSymmetry)
m.u.pm(0.2)
m.v.range(-1,0)
m.w.range(0,1)
m.scale.range(0,10)
for atomModel in m.atomListModel.atomModels:
# atomModel.B.range(0, 10)
# if (atomModel.atom.multip == atomModel.sgmultip):
# # atom lies on a general position
# atomModel.x.pm(0.1)
# atomModel.y.pm(0.1)
# atomModel.z.pm(0.1)
if atomModel.magnetic:
for coeff in atomModel.coeffs:
coeff.range(0,10)
# atomModel.phase.range(0,1)
# vary Fe/Mn atom positions but keep them on the special site x,0,z
# m.atomListModel["Fe1"].x.pm(0.1)
# m.atomListModel["Fe1"].z.pm(0.1)
# m.atomListModel["Mn1"].x = m.atomListModel["Fe1"].x
# m.atomListModel["Mn1"].z = m.atomListModel["Fe1"].z
for i in xrange(len(m.atomListModel["Fe1"].coeffs)):
m.atomListModel["Mn1"].coeffs[i] = m.atomListModel["Fe1"].coeffs[i]
#m.atomListModel["Mn1"].phase = m.atomListModel["Fe1"].phase
# Occupancy:
# m.atomListModel["Fe1"].occ.range(0, 1)
# m.atomListModel["Mn1"].occ.range(0, 1)
# m.atomListModel["Mn1"].occ = 1 - m.atomListModel["Fe1"].occ
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.5)
cell.b.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(
tt,
observed,
backg,
0.1060,
-0.3270,
0.3360,
wavelength,
spaceGroup,
cell,
(atomList, magAtomList),
exclusions,
magnetic=True,
symmetry=symmetry,
newSymmetry=basisSymmetry,
base=base_line,
scale=27.765 / 2,
eta=0.0,
zero=-0.12671,
sxtal=True,
error=error,
)
m.u.range(0, 10)
m.v.range(-10, 0)
m.w.range(0, 10)
m.scale.range(0, 100)
m.eta.range(0, 1)
m.base.pm(500)
m.zero.pm(0.25)
for atomModel in m.atomListModel.atomModels:
if atomModel.magnetic:
for coeff in atomModel.coeffs:
# coeff.range(-10, 10)
coeff.range(-20, 20)
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.5)
cell.b.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt,
observed,
backg,
0.1060,
-0.3270,
0.3360,
wavelength,
spaceGroup,
cell, (atomList, magAtomList),
exclusions,
magnetic=True,
symmetry=symmetry,
newSymmetry=basisSymmetry,
base=base_line,
scale=27.765 / 2,
eta=0.0,
zero=-0.12671,
sxtal=True,
error=error)
m.u.range(0, 10)
m.v.range(-10, 0)
m.w.range(0, 10)
m.scale.range(0, 100)
m.eta.range(0, 1)
m.base.pm(500)
m.zero.pm(0.25)
for atomModel in m.atomListModel.atomModels:
if atomModel.magnetic:
for coeff in atomModel.coeffs:
#coeff.range(-10, 10)
coeff.range(-20, 20)
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
#makeBasis(basisSymmetry, basisIndex)
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.5)
cell.b.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt, observed, backg, 1.809863, -1.476814, 0.446315, wavelength, spaceGroup, cell,
(atomList, magAtomList), exclusions, magnetic=True,
symmetry=symmetry, newSymmetry=basisSymmetry, base=6512, scale=94.064, sxtal=True, error=error)
m.u.range(0,10)
m.v.range(-10,0)
m.w.range(0,10)
m.scale.range(11,60)
m.base.range(6510,6514)
for atomModel in m.atomListModel.atomModels:
if atomModel.magnetic:
for coeff in atomModel.coeffs:
#coeff.range(-10, 10)
coeff.range(-20,20)
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.5)
cell.b.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt, observed, backg, 1.161020, -0.658240, 0.29176, wavelength, spaceGroup, cell,
(atomList, magAtomList), exclusions, magnetic=True,
symmetry=symmetry, newSymmetry=basisSymmetry, base=base_line, scale=9.6286/np.sqrt(2.0), eta=0.1031, zero=0.0197, sxtal=True, error=error)
m.u.range(0,10)
m.v.range(-10,0)
m.w.range(0,10)
m.scale.range(0,60)
m.eta.range(0,1)
m.base.pm(500)
m.zero.pm(0.25)
for atomModel in m.atomListModel.atomModels:
if atomModel.magnetic:
for coeff in atomModel.coeffs:
#coeff.range(-10, 10)
coeff.range(-20,20)
M = bumps.FitProblem(m)
M.model_update()
return M
def fit():
#makeBasis(basisSymmetry, basisIndex)
cell = Mod.makeCell(crystalCell, xtalsys(spaceGroup))
cell.a.pm(0.5)
cell.b.pm(0.5)
cell.c.pm(0.5)
m = Mod.Model(tt,
observed,
backg,
1.809863,
-1.476814,
0.446315,
wavelength,
spaceGroup,
cell, (atomList, magAtomList),
exclusions,
magnetic=True,
symmetry=symmetry,
newSymmetry=basisSymmetry,
base=6512,
scale=94.064,
sxtal=True,
error=error)
m.u.range(0, 10)
m.v.range(-10, 0)
m.w.range(0, 10)
m.scale.range(11, 60)
m.base.range(6510, 6514)
for atomModel in m.atomListModel.atomModels:
if atomModel.magnetic:
for coeff in atomModel.coeffs:
#coeff.range(-10, 10)
coeff.range(-20, 20)
M = bumps.FitProblem(m)
M.model_update()
return M
