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([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)