def errFitZSS(values, ibrav, d, H, tth, wave, 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_rDsqZSS(H, A, Vec, Zero, tth, wave)
return (Qo - Qc)
def errFitZSS(values,ibrav,d,H,tth,wave,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_rDsqZSS(H,A,Vec,Zero,tth,wave)
return (Qo-Qc)
def ZSSfunc(values,peaks,dmin,Inst,SGData,SSGData,vec,Vref,maxH,A,wave,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_rDsqZSS(Peaks[4:8],A,Vec,Z,Peaks[0],wave)
chi = np.sum((Qo-Qc)**2)
if dlg:
dlg.Pulse()
return chi
def refinePeaksZSS(peaks,wave,Inst,SGData,SSGData,maxH,ibrav,A,vec,vecRef,Zero,ZeroRef):
'needs a doc string'
dmin = getDmin(peaks)
OK,smin,Aref,Vref,Z,result = FitHKLZSS(wave,ibrav,peaks,A,vec,vecRef,Zero,ZeroRef)
Peaks = np.array(peaks).T
H = Peaks[4:8]
Peaks[9] = 1./np.sqrt(G2lat.calc_rDsqZSS(H,Aref,Vref,Z,Peaks[0],wave)) #H,A,vec,Z,tth,lam
peaks = Peaks.T
HKL = G2pwd.getHKLMpeak(dmin,Inst,SGData,SSGData,Vref,maxH,Aref)
M20,X20 = calc_M20SS(peaks,HKL)
return len(HKL),M20,X20,Aref,Vref,Z
def refinePeaksZSS(peaks, wave, Inst, SGData, SSGData, maxH, ibrav, A, vec,
vecRef, Zero, ZeroRef):
'needs a doc string'
dmin = getDmin(peaks)
OK, smin, Aref, Vref, Z, result = FitHKLZSS(wave, ibrav, peaks, A, vec,
vecRef, Zero, ZeroRef)
Peaks = np.array(peaks).T
H = Peaks[4:8]
Peaks[9] = 1. / np.sqrt(
G2lat.calc_rDsqZSS(H, Aref, Vref, Z, Peaks[0],
wave)) #H,A,vec,Z,tth,lam
peaks = Peaks.T
HKL = G2pwd.getHKLMpeak(dmin, Inst, SGData, SSGData, Vref, maxH, Aref)
M20, X20 = calc_M20SS(peaks, HKL)
return len(HKL), M20, X20, Aref, Vref, Z
def ZSSfunc(values,
peaks,
dmin,
Inst,
SGData,
SSGData,
vec,
Vref,
maxH,
A,
wave,
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_rDsqZSS(Peaks[4:8], A, Vec, Z, Peaks[0], wave)
chi = np.sum((Qo - Qc)**2)
if dlg:
dlg.Pulse()
return chi