def errFitTSS(values, ibrav, d, H, tof, difC, vec, Vref, Z, Zref):
Zero = Z
if Zref:
Zero = values[-1]
A = Values2A(ibrav, values)
Vec = Values2Vec(ibrav, vec, Vref, values)
Qo = 1. / d**2
Qc = G2lat.calc_rDsqTSS(H, A, Vec, Zero, tof, difC)
return (Qo - Qc)
def refinePeaksTSS(peaks, difC, Inst, SGData, SSGData, maxH, ibrav, A, vec,
vecRef, Zero, ZeroRef):
'needs a doc string'
dmin = getDmin(peaks)
OK, smin, Aref, Vref, Z, result = FitHKLTSS(difC, ibrav, peaks, A, vec,
vecRef, Zero, ZeroRef)
Peaks = np.array(peaks).T
H = Peaks[4:8]
Peaks[9] = 1. / np.sqrt(
G2lat.calc_rDsqTSS(H, Aref, Vref, Z, Peaks[0], difC))
peaks = Peaks.T
HKL = G2pwd.getHKLMpeak(dmin, Inst, SGData, SSGData, Vref, maxH, Aref)
HKL = G2lat.GenHBravais(dmin, ibrav, A)
M20, X20 = calc_M20SS(peaks, HKL)
return len(HKL), M20, X20, Aref, Vref, Z
def TSSfunc(values,
peaks,
dmin,
Inst,
SGData,
SSGData,
vec,
Vref,
maxH,
A,
difC,
Z,
dlg=None):
Vec = Val2Vec(vec, Vref, values)
HKL = G2pwd.getHKLMpeak(dmin, Inst, SGData, SSGData, Vec, maxH, A)
Peaks = np.array(IndexSSPeaks(peaks, HKL)[1]).T
Qo = 1. / Peaks[-2]**2
Qc = G2lat.calc_rDsqTSS(Peaks[4:8], A, Vec, Z, Peaks[0], difC)
chi = np.sum((Qo - Qc)**2)
if dlg:
dlg.Pulse()
return chi