def getPeakProfile(parmDict, xdata, varyList, bakType):
yb = getBackground('', parmDict, bakType, xdata)
yc = np.zeros_like(yb)
cw = np.diff(xdata)
cw = np.append(cw, cw[-1])
#if 'C' in dataType:
U = parmDict['U']
V = parmDict['V']
W = parmDict['W']
X = parmDict['X']
Y = parmDict['Y']
#shl = max(parmDict['SH/L'],0.002)
shl = 0.002
Ka2 = False
if 'Lam1' in parmDict.keys():
Ka2 = True
lamRatio = 360 * (parmDict['Lam2'] -
parmDict['Lam1']) / (np.pi * parmDict['Lam1'])
kRatio = parmDict['I(L2)/I(L1)']
iPeak = 0
while True:
try:
pos = parmDict['pos' + str(iPeak)]
theta = (pos - parmDict['Zero']) / 2.0
intens = parmDict['int' + str(iPeak)]
sigName = 'sig' + str(iPeak)
if sigName in varyList:
sig = parmDict[sigName]
else:
sig = U * tand(theta)**2 + V * tand(theta) + W
sig = max(sig, 0.001) #avoid neg sigma
gamName = 'gam' + str(iPeak)
if gamName in varyList:
gam = parmDict[gamName]
else:
gam = X / cosd(theta) + Y * tand(theta)
gam = max(gam, 0.001) #avoid neg gamma
Wd, fmin, fmax = gsas.getWidthsCW(pos, sig, gam, shl)
iBeg = np.searchsorted(xdata, pos - fmin)
iFin = np.searchsorted(xdata, pos + fmin)
if not iBeg + iFin: #peak below low limit
iPeak += 1
continue
elif not iBeg - iFin: #peak above high limit
return yb + yc
yc[iBeg:iFin] += intens * gsas.getFCJVoigt3(
pos, sig, gam, shl, xdata[iBeg:iFin])
if Ka2:
pos2 = pos + lamRatio * tand(
pos / 2.0) # + 360/pi * Dlam/lam * tan(th)
iBeg = np.searchsorted(xdata, pos2 - fmin)
iFin = np.searchsorted(xdata, pos2 + fmin)
if iBeg - iFin:
yc[iBeg:iFin] += intens * kRatio * gsas.getFCJVoigt3(
pos2, sig, gam, shl, xdata[iBeg:iFin])
iPeak += 1
except KeyError: #no more peaks to process
return yb + yc
def getPeakProfile(parmDict,xdata,varyList,bakType):
yb = getBackground('',parmDict,bakType,xdata)
yc = np.zeros_like(yb)
cw = np.diff(xdata)
cw = np.append(cw,cw[-1])
#if 'C' in dataType:
U = parmDict['U']
V = parmDict['V']
W = parmDict['W']
X = parmDict['X']
Y = parmDict['Y']
#shl = max(parmDict['SH/L'],0.002)
shl=0.002
Ka2 = False
if 'Lam1' in parmDict.keys():
Ka2 = True
lamRatio = 360*(parmDict['Lam2']-parmDict['Lam1'])/(np.pi*parmDict['Lam1'])
kRatio = parmDict['I(L2)/I(L1)']
iPeak = 0
while True:
try:
pos = parmDict['pos'+str(iPeak)]
theta = (pos-parmDict['Zero'])/2.0
intens = parmDict['int'+str(iPeak)]
sigName = 'sig'+str(iPeak)
if sigName in varyList:
sig = parmDict[sigName]
else:
sig = U*tand(theta)**2+V*tand(theta)+W
sig = max(sig,0.001) #avoid neg sigma
gamName = 'gam'+str(iPeak)
if gamName in varyList:
gam = parmDict[gamName]
else:
gam = X/cosd(theta)+Y*tand(theta)
gam = max(gam,0.001) #avoid neg gamma
Wd,fmin,fmax = gsas.getWidthsCW(pos,sig,gam,shl)
iBeg = np.searchsorted(xdata,pos-fmin)
iFin = np.searchsorted(xdata,pos+fmin)
if not iBeg+iFin: #peak below low limit
iPeak += 1
continue
elif not iBeg-iFin: #peak above high limit
return yb+yc
yc[iBeg:iFin] += intens*gsas.getFCJVoigt3(pos,sig,gam,shl,xdata[iBeg:iFin])
if Ka2:
pos2 = pos+lamRatio*tand(pos/2.0) # + 360/pi * Dlam/lam * tan(th)
iBeg = np.searchsorted(xdata,pos2-fmin)
iFin = np.searchsorted(xdata,pos2+fmin)
if iBeg-iFin:
yc[iBeg:iFin] += intens*kRatio*gsas.getFCJVoigt3(pos2,sig,gam,shl,xdata[iBeg:iFin])
iPeak += 1
except KeyError: #no more peaks to process
return yb+yc
def getPeakProfileDerv(parmDict,xdata,varyList,bakType):
# needs to return np.array([dMdx1,dMdx2,...]) in same order as varylist = backVary,insVary,peakVary order
dMdv = np.zeros(shape=(len(varyList),len(xdata)))
dMdb = getBackgroundDerv('',parmDict,bakType,xdata)
if 'Back:0' in varyList: #background derivs are in front if present
dMdv[0:len(dMdb)] = dMdb
cw = np.diff(xdata)
cw = np.append(cw,cw[-1])
U = parmDict['U']
V = parmDict['V']
W = parmDict['W']
X = parmDict['X']
Y = parmDict['Y']
# shl = max(parmDict['SH/L'], 0.002)
shl=0.002
Ka2 = False
iPeak = 0
while True:
try:
pos = parmDict['pos' + str(iPeak)]
theta = (pos - parmDict['Zero']) / 2.0
intens = parmDict['int' + str(iPeak)]
sigName = 'sig' + str(iPeak)
tanth = tand(theta)
costh = cosd(theta)
if sigName in varyList:
sig = parmDict[sigName]
else:
sig = U * tanth ** 2 + V * tanth + W
dsdU = tanth ** 2
dsdV = tanth
dsdW = 1.0
sig = max(sig, 0.001) # avoid neg sigma
gamName = 'gam' + str(iPeak)
if gamName in varyList:
gam = parmDict[gamName]
else:
gam = X / costh + Y * tanth
dgdX = 1.0 / costh
dgdY = tanth
gam = max(gam, 0.001) # avoid neg gamma
Wd, fmin, fmax = gsas.getWidthsCW(pos, sig, gam, shl)
iBeg = np.searchsorted(xdata, pos - fmin)
iFin = np.searchsorted(xdata, pos + fmin)
if not iBeg + iFin: # peak below low limit
iPeak += 1
continue
elif not iBeg - iFin: # peak above high limit
break
dMdpk = np.zeros(shape=(6, len(xdata)))
dMdipk = gsas.getdFCJVoigt3(pos, sig, gam, shl, xdata[iBeg:iFin])
for i in range(1, 5):
dMdpk[i][iBeg:iFin] += 100.*cw[iBeg:iFin] * intens * dMdipk[i]
dMdpk[0][iBeg:iFin] += 100.*cw[iBeg:iFin] * dMdipk[0]
dervDict = {'int':dMdpk[0], 'pos':dMdpk[1], 'sig':dMdpk[2], 'gam':dMdpk[3], 'shl':dMdpk[4]}
for parmName in ['pos', 'int', 'sig', 'gam']:
try:
idx = varyList.index(parmName + str(iPeak))
dMdv[idx] = dervDict[parmName]
except ValueError:
pass
if 'U' in varyList:
dMdv[varyList.index('U')] += dsdU * dervDict['sig']
if 'V' in varyList:
dMdv[varyList.index('V')] += dsdV * dervDict['sig']
if 'W' in varyList:
dMdv[varyList.index('W')] += dsdW * dervDict['sig']
if 'X' in varyList:
dMdv[varyList.index('X')] += dgdX * dervDict['gam']
if 'Y' in varyList:
dMdv[varyList.index('Y')] += dgdY * dervDict['gam']
if 'SH/L' in varyList:
dMdv[varyList.index('SH/L')] += dervDict['shl'] # problem here
if 'I(L2)/I(L1)' in varyList:
dMdv[varyList.index('I(L2)/I(L1)')] += dervDict['L1/L2']
iPeak += 1
except KeyError: # no more peaks to process
break
return dMdv
def getPeakProfileDerv(parmDict, xdata, varyList, bakType):
# needs to return np.array([dMdx1,dMdx2,...]) in same order as varylist = backVary,insVary,peakVary order
dMdv = np.zeros(shape=(len(varyList), len(xdata)))
dMdb = getBackgroundDerv('', parmDict, bakType, xdata)
if 'Back:0' in varyList: #background derivs are in front if present
dMdv[0:len(dMdb)] = dMdb
cw = np.diff(xdata)
cw = np.append(cw, cw[-1])
U = parmDict['U']
V = parmDict['V']
W = parmDict['W']
X = parmDict['X']
Y = parmDict['Y']
# shl = max(parmDict['SH/L'], 0.002)
shl = 0.002
Ka2 = False
iPeak = 0
while True:
try:
pos = parmDict['pos' + str(iPeak)]
theta = (pos - parmDict['Zero']) / 2.0
intens = parmDict['int' + str(iPeak)]
sigName = 'sig' + str(iPeak)
tanth = tand(theta)
costh = cosd(theta)
if sigName in varyList:
sig = parmDict[sigName]
else:
sig = U * tanth**2 + V * tanth + W
dsdU = tanth**2
dsdV = tanth
dsdW = 1.0
sig = max(sig, 0.001) # avoid neg sigma
gamName = 'gam' + str(iPeak)
if gamName in varyList:
gam = parmDict[gamName]
else:
gam = X / costh + Y * tanth
dgdX = 1.0 / costh
dgdY = tanth
gam = max(gam, 0.001) # avoid neg gamma
Wd, fmin, fmax = gsas.getWidthsCW(pos, sig, gam, shl)
iBeg = np.searchsorted(xdata, pos - fmin)
iFin = np.searchsorted(xdata, pos + fmin)
if not iBeg + iFin: # peak below low limit
iPeak += 1
continue
elif not iBeg - iFin: # peak above high limit
break
dMdpk = np.zeros(shape=(6, len(xdata)))
dMdipk = gsas.getdFCJVoigt3(pos, sig, gam, shl, xdata[iBeg:iFin])
for i in range(1, 5):
dMdpk[i][
iBeg:iFin] += 100. * cw[iBeg:iFin] * intens * dMdipk[i]
dMdpk[0][iBeg:iFin] += 100. * cw[iBeg:iFin] * dMdipk[0]
dervDict = {
'int': dMdpk[0],
'pos': dMdpk[1],
'sig': dMdpk[2],
'gam': dMdpk[3],
'shl': dMdpk[4]
}
for parmName in ['pos', 'int', 'sig', 'gam']:
try:
idx = varyList.index(parmName + str(iPeak))
dMdv[idx] = dervDict[parmName]
except ValueError:
pass
if 'U' in varyList:
dMdv[varyList.index('U')] += dsdU * dervDict['sig']
if 'V' in varyList:
dMdv[varyList.index('V')] += dsdV * dervDict['sig']
if 'W' in varyList:
dMdv[varyList.index('W')] += dsdW * dervDict['sig']
if 'X' in varyList:
dMdv[varyList.index('X')] += dgdX * dervDict['gam']
if 'Y' in varyList:
dMdv[varyList.index('Y')] += dgdY * dervDict['gam']
if 'SH/L' in varyList:
dMdv[varyList.index('SH/L')] += dervDict['shl'] # problem here
if 'I(L2)/I(L1)' in varyList:
dMdv[varyList.index('I(L2)/I(L1)')] += dervDict['L1/L2']
iPeak += 1
except KeyError: # no more peaks to process
break
return dMdv
