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([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([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([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([5.417799,5.414600,12.483399],[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([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():
wavelength = 1.5403
cell = H.CrystalCell([11.372,10.272,7.359],[108.92,71.07,96.16]) # AABHTZ cell parameters
uvw = [0.151066141044763,-0.0914698313404034,0.0693509296318546] ## this is for a uvw transformation
#H.diffPattern(infoFile=infoFile, wavelength=wavelength,
# cell=cell, uvw=uvw, scale=1.40313478468024,
# info=True,plot=True)
# this created the diffraction pattern but relies of the type of atoms
sMin, sMax = getS(0.0, wavelength), getS(180.0, wavelength)
spaceGroup = None
infofile = H.readInfo(infoFile)
if (spaceGroup == None): spaceGroup = infofile[0]
if (cell == None): cell = infofile[1]
refList = H.hklGen(spaceGroup, cell, sMin, sMax, True, xtal=False) # generates list of hkl [1,1,1]
for value in refList:
print value.hkl