def main():
cell = H.CrystalCell([5.417799,5.414600,12.483399],[90,90,90])
uvw = [0,0,1]
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=1,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed), xtal=True)
def main():
cell = H.CrystalCell([8.478356,5.396669,6.957969],[90,90,90])
uvw = [0.167065, -0.473453, 0.426145]
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=1.4869,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed))
def main():
cell = H.CrystalCell([10.250222,10.250222,10.250222],[90,90,90])
uvw = [0.270721,-0.425009,0.216537]
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=0.34815E-02,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed), base=min(observed))
def main():
cell = H.CrystalCell([5.536482,5.747128,7.692561],[90,90,90])
uvw = [0.176001,-0.197806,0.091452]
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=0.86927E-01,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed), base=min(observed))
def main():
index = 0
for magAtom in magAtomList:
magAtom.setBasis_ind(0, 0, 3)
magAtom.setBasis_ind(0, 1, 0.1)
magAtomList[index] = magAtom
index += 1
makeBasis(basisSymmetry, basisIndex)
H.diffPattern(infoFile=infoFile, backgroundFile=backgFile, wavelength=wavelength,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, exclusions=exclusions,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed))
print symmetry.numBasisFunc()
print symmetry.getBasis(0, 0, 0)
print symmetry.getBasis(0, 0, 1)
print symmetry.getBasis(0, 1, 0)
print symmetry.getBasis(0, 1, 1)
print symmetry.getBasis(0, 2, 0)
print symmetry.getBasis(0, 2, 1)
print symmetry.getBasis(0, 3, 0)
print symmetry.getBasis(0, 3, 1)
print symmetry.getBasis(0, 4, 0)
print symmetry.getBasis(0, 4, 1)
print symmetry.getBasis(0, 5, 0)
print symmetry.getBasis(0, 5, 1)
def main():
Ho = magAtomList[0]
Ni = magAtomList[1]
Ho.setBasis_ind(0, 0, 0.127)
Ho.setBasis_ind(0, 1, 8.993)
Ni.setBasis_ind(0, 0, 0.584)
Ni.setBasis_ind(0, 1, -1.285)
magAtomList[0] = Ho
magAtomList[1] = Ni
# makeBasis(basisSymmetry, basisIndex)
uvw = [1.548048, -0.988016, 0.338780]
cell = crystalCell
# H.readMagInfo(infoFile)[3]
# reflist = satelliteGen(cell, H.readMagInfo(infoFile)[3], ttMax)
H.diffPattern(
infoFile=infoFile,
uvw=uvw,
cell=cell,
scale=59.143,
ttMin=ttMin,
ttMax=ttMax,
ttStep=ttStep,
wavelength=wavelength,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
magnetic=True,
info=True,
plot=True,
observedData=(tt, observed),
base=6512,
)
def main():
cell = H.CrystalCell([5.536482,5.747128,7.692561],[90,90,90])
uvw = [0.176001,-0.197806,0.091452]
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=0.86927E-01,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed), base=min(observed), error=error)
def main():
cell = H.CrystalCell([4.761,4.761,13.000],[90,90,120])
uvw = [0.195228328354001,-0.164769183403005,0.0920158274607541]
H.diffPattern(infoFile=infoFile, backgroundFile=backgFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=0.88765,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed))
def main():
cell = H.CrystalCell([3.815149, 3.880053, 11.664815],[90,90,90])
uvw = [0.198607,-0.322513,0.338442]
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=2.5189,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed))
def main():
cell = H.CrystalCell([4.761,4.761,13.001],[90,90,120])
uvw = [0.151066141044763,-0.0914698313404034,0.0693509296318546]
H.diffPattern(infoFile=infoFile, backgroundFile=backgFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=1.40313478468024,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed), residuals=True)
def main():
index = 0
for magAtom in magAtomList:
magAtom.setBasis_ind(0, 0, 3)
magAtom.setBasis_ind(0, 1, 0.1)
magAtomList[index] = magAtom
index += 1
makeBasis(basisSymmetry, basisIndex)
H.diffPattern(infoFile=infoFile,
backgroundFile=backgFile,
wavelength=wavelength,
ttMin=ttMin,
ttMax=ttMax,
ttStep=ttStep,
exclusions=exclusions,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
magnetic=True,
info=True,
plot=True,
observedData=(tt, observed))
print symmetry.numBasisFunc()
print symmetry.getBasis(0, 0, 0)
print symmetry.getBasis(0, 0, 1)
print symmetry.getBasis(0, 1, 0)
print symmetry.getBasis(0, 1, 1)
print symmetry.getBasis(0, 2, 0)
print symmetry.getBasis(0, 2, 1)
print symmetry.getBasis(0, 3, 0)
print symmetry.getBasis(0, 3, 1)
print symmetry.getBasis(0, 4, 0)
print symmetry.getBasis(0, 4, 1)
print symmetry.getBasis(0, 5, 0)
print symmetry.getBasis(0, 5, 1)
def main():
cell = H.CrystalCell([10.250222,10.250222,10.250222],[90,90,90])
uvw = [0.270721,-0.425009,0.216537]
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=0.34815E-02,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed), base=min(observed))
def main():
cell = H.CrystalCell([8.478356,5.396669,6.957969],[90,90,90])
uvw = [0.167065, -0.473453, 0.426145]
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=1.4869,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed), error=error)
def main():
uvw = [ 1.161020, -0.658240, 0.29176 ]
cell = crystalCell
H.diffPattern(infoFile=infoFile, uvw=uvw, cell=cell, scale=9.6286,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, wavelength = wavelength,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed), base=base_line, error=error, residuals=True, muR=0.15)
def main():
uvw = [1.548048,-0.988016,0.338780]
cell = crystalCell
H.diffPattern(infoFile=infoFile, uvw=uvw, cell=cell, scale=59.08,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, wavelength = wavelength,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed), base=6512, xtal=True, residuals=True, error=error)
def main():
uvw = [0.095285, -0.275273, 0.316693]
cell = crystalCell
H.diffPattern(infoFile=infoFile, uvw=uvw, cell=cell, scale=0.51520E-03,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, wavelength = wavelength,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed), base=6512, xtal=True, error=error)
def main():
uvw = [1.814655, -1.482037, 0.447617 ]
cell = crystalCell
H.diffPattern(infoFile=infoFile, uvw=uvw, cell=cell, scale=94.5,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, wavelength = wavelength,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed), base=base_line, error=error, residuals=True, muR=1.280)
def main():
uvw = [ 1.808975, -1.476480, 0.446286 ]
cell = crystalCell
H.diffPattern(infoFile=infoFile, uvw=uvw, cell=cell, scale=93.662/6.5,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, wavelength = wavelength,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed), base=base_line, xtal=True, error=error, residuals=True)
def main():
uvw = [ 0.1060, -0.3270, 0.3360 ]
cell = crystalCell
H.diffPattern(infoFile=infoFile, uvw=uvw, cell=cell, scale=27.765/2,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, wavelength = wavelength,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed), base=base_line, xtal=True, error=error, residuals=True)
def main():
cell = H.CrystalCell([5.412223,5.412223,5.412223],[90,90,90])
uvw = [0.007620,-0.008890,0.010213]
# fullprof scale = 0.10221E-02
H.diffPattern(infoFile=infoFile, wavelength=wavelength,
cell=cell, uvw=uvw, scale=1,
ttMin=ttMin, ttMax=ttMax, info=True, plot=True,
observedData=(tt,observed))
def main():
uvw = [ 0.1060, -0.3270, 0.3360 ]
cell = crystalCell
H.diffPattern(infoFile=infoFile, uvw=uvw, cell=cell, scale=27.765/2,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, wavelength = wavelength,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed), base=base_line, error=error, residuals=True)
def main():
for magAtom in magAtomList:
magAtom.setBasis_ind(0,0,3)
magAtom.setBasis_ind(0,1,0.1)
makeBasis(basisSymmetry, basisIndex)
H.diffPattern(infoFile=infoFile, backgroundFile=backgFile, wavelength=wavelength,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, exclusions=exclusions,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed))
def main():
cell = H.CrystalCell([5.412223, 5.412223, 5.412223], [90, 90, 90])
uvw = [0.007620, -0.008890, 0.010213]
# fullprof scale = 0.10221E-02
H.diffPattern(infoFile=infoFile,
wavelength=wavelength,
cell=cell,
uvw=uvw,
scale=1,
ttMin=ttMin,
ttMax=ttMax,
info=True,
plot=True,
observedData=(tt, observed))
def main():
cell = H.CrystalCell([4.761, 4.761, 13.001], [90, 90, 120])
uvw = [0.151066141044763, -0.0914698313404034, 0.0693509296318546]
H.diffPattern(infoFile=infoFile,
backgroundFile=backgFile,
wavelength=wavelength,
cell=cell,
uvw=uvw,
scale=1.40313478468024,
ttMin=ttMin,
ttMax=ttMax,
info=True,
plot=True,
observedData=(tt, observed),
residuals=True)
def main():
H.diffPattern(infoFile=infoFile,
backgroundFile=backgFile,
uvw=[0.226335, -0.220125, 0.117269],
wavelength=wavelength,
ttMin=ttMin,
ttMax=ttMax,
ttStep=ttStep,
exclusions=exclusions,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
magnetic=True,
info=True,
plot=True,
observedData=(tt, observed),
scale=0.37163,
base=base_value)
def main():
for magAtom in magAtomList:
magAtom.setBasis_ind(0, 0, 3)
magAtom.setBasis_ind(0, 1, 0.1)
makeBasis(basisSymmetry, basisIndex)
H.diffPattern(infoFile=infoFile,
backgroundFile=backgFile,
wavelength=wavelength,
ttMin=ttMin,
ttMax=ttMax,
ttStep=ttStep,
exclusions=exclusions,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
magnetic=True,
info=True,
plot=True,
observedData=(tt, observed))
def main():
Ho = magAtomList[0]
Ni = magAtomList[1]
Ho.setBasis_ind(0,0,0.127)
Ho.setBasis_ind(0,1,8.993)
Ni.setBasis_ind(0,0,0.584)
Ni.setBasis_ind(0,1,-1.285)
magAtomList[0] = Ho
magAtomList[1] = Ni
#makeBasis(basisSymmetry, basisIndex)
uvw = [1.548048,-0.988016,0.338780]
cell = crystalCell
#H.readMagInfo(infoFile)[3]
# reflist = satelliteGen(cell, H.readMagInfo(infoFile)[3], ttMax)
H.diffPattern(infoFile=infoFile, uvw=uvw, cell=cell, scale=59.143,
ttMin=ttMin, ttMax=ttMax, ttStep=ttStep, wavelength = wavelength,
basisSymmetry=basisSymmetry, magAtomList=magAtomList,
magnetic=True, info=True, plot=True,
observedData=(tt,observed), base=6512)
def main():
H.diffPattern(
infoFile=infoFile,
backgroundFile=backgFile,
uvw=[0.226335, -0.220125, 0.117269],
wavelength=wavelength,
ttMin=ttMin,
ttMax=ttMax,
ttStep=ttStep,
exclusions=exclusions,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
magnetic=True,
info=True,
plot=True,
observedData=(tt, observed),
scale=0.37163,
base=base_value,
)
def main():
uvw = [0.095285, -0.275273, 0.316693]
cell = crystalCell
H.diffPattern(infoFile=infoFile,
uvw=uvw,
cell=cell,
scale=0.51520E-03,
ttMin=ttMin,
ttMax=ttMax,
ttStep=ttStep,
wavelength=wavelength,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
magnetic=True,
info=True,
plot=True,
observedData=(tt, observed),
base=6512,
xtal=True,
error=error)
def main():
uvw = [1.161020, -0.658240, 0.29176]
cell = crystalCell
H.diffPattern(infoFile=infoFile,
uvw=uvw,
cell=cell,
scale=9.6286 / np.sqrt(2.0),
ttMin=ttMin,
ttMax=ttMax,
ttStep=ttStep,
wavelength=wavelength,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
magnetic=True,
info=True,
plot=True,
observedData=(tt, observed),
base=base_line,
xtal=True,
error=error,
residuals=True)
def main():
uvw = [1.808975, -1.476480, 0.446286]
cell = crystalCell
H.diffPattern(infoFile=infoFile,
uvw=uvw,
cell=cell,
scale=93.662 / 6.5,
ttMin=ttMin,
ttMax=ttMax,
ttStep=ttStep,
wavelength=wavelength,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
magnetic=True,
info=True,
plot=True,
observedData=(tt, observed),
base=base_line,
xtal=True,
error=error,
residuals=True)
