def refinePeaks(peaks,ibrav,A,ifX20=True):
'needs a doc string'
dmin = getDmin(peaks)
smin = 1.0e10
pwr = 8
maxTries = 10
OK = False
tries = 0
sgtype = G2lat.make_sgtype(ibrav)
HKL = G2lat.GenHBravais(dmin,ibrav,A, sg_type=sgtype)
while len(HKL) > 2 and IndexPeaks(peaks,HKL)[0]:
Pwr = pwr - (tries % 2)
HKL = []
tries += 1
osmin = smin
oldA = A[:]
Vold = G2lat.calc_V(oldA)
OK,smin,A,result = FitHKL(ibrav,peaks,A,Pwr)
Vnew = G2lat.calc_V(A)
if Vnew > 2.0*Vold or Vnew < 2.:
A = ranAbyR(ibrav,oldA,tries+1,maxTries,ran2axis)
OK = False
continue
try:
HKL = G2lat.GenHBravais(dmin,ibrav,A, sgtype)
except FloatingPointError:
A = oldA
OK = False
break
if len(HKL) == 0: break #absurd cell obtained!
rat = (osmin-smin)/smin
if abs(rat) < 1.0e-5 or not OK: break
if tries > maxTries: break
if OK:
OK,smin,A,result = FitHKL(ibrav,peaks,A,2)
Peaks = np.array(peaks).T
H = Peaks[4:7]
try:
Peaks[8] = 1./np.sqrt(G2lat.calc_rDsq(H,A))
peaks = Peaks.T
except FloatingPointError:
A = oldA
M20,X20 = calc_M20(peaks,HKL,ifX20)
return len(HKL),M20,X20,A
def refinePeaks(peaks,ibrav,A,ifX20=True):
'needs a doc string'
dmin = getDmin(peaks)
smin = 1.0e10
pwr = 8
maxTries = 10
OK = False
tries = 0
HKL = G2lat.GenHBravais(dmin,ibrav,A)
while len(HKL) > 2 and IndexPeaks(peaks,HKL)[0]:
Pwr = pwr - (tries % 2)
HKL = []
tries += 1
osmin = smin
oldA = A[:]
Vold = G2lat.calc_V(oldA)
OK,smin,A,result = FitHKL(ibrav,peaks,A,Pwr)
Vnew = G2lat.calc_V(A)
if Vnew > 2.0*Vold or Vnew < 2.:
A = ranAbyR(ibrav,oldA,tries+1,maxTries,ran2axis)
OK = False
continue
try:
HKL = G2lat.GenHBravais(dmin,ibrav,A)
except FloatingPointError:
A = oldA
OK = False
break
if len(HKL) == 0: break #absurd cell obtained!
rat = (osmin-smin)/smin
if abs(rat) < 1.0e-5 or not OK: break
if tries > maxTries: break
if OK:
OK,smin,A,result = FitHKL(ibrav,peaks,A,2)
Peaks = np.array(peaks).T
H = Peaks[4:7]
try:
Peaks[8] = 1./np.sqrt(G2lat.calc_rDsq(H,A))
peaks = Peaks.T
except FloatingPointError:
A = oldA
M20,X20 = calc_M20(peaks,HKL,ifX20)
return len(HKL),M20,X20,A
def errFit(values,ibrav,d,H,Pwr):
A = Values2A(ibrav,values)
Qo = 1./d**2
Qc = G2lat.calc_rDsq(H,A)
return (Qo-Qc)*d**Pwr
def errFit(values,ibrav,d,H,Pwr):
A = Values2A(ibrav,values)
Qo = 1./d**2
Qc = G2lat.calc_rDsq(H,A)
return (Qo-Qc)*d**Pwr