def main():
tt = [H.twoTheta(H.calcS(cell, ref.hkl),wavelength) for ref in magRefList]
print getMagStrFacts()
S.diffPatternXtal(infoFile=infoFile, cell=cell, scale=1, tt=tt,
obsIntensity=np.zeros(len(magRefList)), wavelength=wavelength, basisSymmetry=symmetry,
magAtomList=magAtomList, plot=True, residuals=True, nuclear=False, error=None, magnetic=True,
info=True, base=0, refList=refList, extinctions=None)
def main():
cell = crystalCell
S.diffPatternXtal(infoFile=infoFile,
cell=cell,
scale=1.00,
tt=tt,
obsIntensity=sfs2,
wavelength=wavelength,
plot=True,
residuals=True,
error=error,
info=True,
base=0,
refList=refList,
extinctions=[0])
def main():
cell = crystalCell
S.diffPatternXtal(infoFile=infoFile,
cell=cell,
scale=186.0,
tt=tt,
obsIntensity=sfs2,
wavelength=wavelength,
plot=True,
residuals=True,
error=error2,
info=True,
base=0,
refList=refList,
extinctions=[3.607, 2.156, 4.335, 0.4110, 0.2721, 0.0],
magAtomList=magAtomList,
magnetic=True)
def main():
cell = crystalCell
S.diffPatternXtal(infoFile=infoFile,
cell=cell,
scale=1.557,
tt=tt,
obsIntensity=sfs2,
wavelength=wavelength,
basisSymmetry=basisSymmetry,
magAtomList=magAtomList,
plot=True,
residuals=True,
error=error,
magnetic=True,
info=True,
base=0,
refList=refList,
extinctions=[0])
def main():
cell = crystalCell
S.diffPatternXtal(infoFile=infoFile, cell=cell, scale=5.5*0.06298, tt=tt,
obsIntensity=sfs2, wavelength=wavelength, plot=True, residuals=True, error=None, magnetic=False,
info=True, base=0, refList=refList, extinctions=[0.0001054])
def main():
cell = crystalCell
S.diffPatternXtal(infoFile=infoFile, cell=cell, scale=186.0, tt=tt,
obsIntensity=sfs2, wavelength=wavelength,
plot=True, residuals=True, error=error2,
info=True, base=0, refList=refList, extinctions=[ 3.607,2.156,4.335,0.4110,0.2721,0.0], magAtomList=magAtomList, magnetic=True)
def main():
cell = crystalCell
S.diffPatternXtal(infoFile=infoFile, cell=cell, scale=1.00, tt=tt,
obsIntensity=sfs2, wavelength=wavelength,
plot=True, residuals=True, error=error,
info=True, base=0, refList=refList, extinctions=[0])
def main():
cell = crystalCell
S.diffPatternXtal(infoFile=infoFile, cell=cell, scale=5.5*0.06298, tt=tt,
obsIntensity=sfs2, wavelength=wavelength, plot=True, residuals=True, error=None, magnetic=False,
info=True, base=0, refList=refList, extinctions=[0.0001054])
def main():
cell = crystalCell
S.diffPatternXtal(infoFile=infoFile, cell=cell, scale=1.557, tt=tt,
obsIntensity=sfs2, wavelength=wavelength, basisSymmetry=basisSymmetry,
magAtomList=magAtomList, plot=True, residuals=True, error=error, magnetic=True,
info=True, base=0, refList=refList, extinctions=[0])
