Changeset 1761 for trunk/GSASIIstrMath.py
 Timestamp:
 Mar 24, 2015 4:10:52 PM (9 years ago)
 File:

 1 edited
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trunk/GSASIIstrMath.py
r1759 r1761 1316 1316 if 0 < xfac <= 1.: 1317 1317 xn = np.array([xfac**(i+1) for i in range(6)]) 1318 exl = np.sum(xn*coef)1318 exl += np.sum(xn*coef) 1319 1319 elif xfac > 1.: 1320 1320 xfac2 = 1./np.sqrt(xfac) … … 1324 1324 def GetPwdrExtDerv(refl,im,pfx,phfx,hfx,calcControls,parmDict): 1325 1325 'Needs a doc string' 1326 delt = 0.01 1327 parmDict[phfx+'Extinction'] += delt 1328 plus = GetPwdrExt(refl,im,pfx,phfx,hfx,calcControls,parmDict) 1329 parmDict[phfx+'Extinction'] = 2.*delt 1330 minus = GetPwdrExt(refl,im,pfx,phfx,hfx,calcControls,parmDict) 1331 parmDict[phfx+'Extinction'] += delt 1332 return (plusminus)/(2.*delt) 1326 coef = np.array([0.5,0.25,0.10416667,0.036458333,0.0109375,2.8497409E3]) 1327 pi2 = np.sqrt(2./np.pi) 1328 if 'T' in calcControls[hfx+'histType']: 1329 sth2 = sind(parmDict[hfx+'2theta']/2.)**2 1330 wave = refl[14+im] 1331 else: #'C'W 1332 sth2 = sind(refl[5+im]/2.)**2 1333 wave = parmDict.get(hfx+'Lam',parmDict.get(hfx+'Lam1',1.0)) 1334 c2th = 1.2.0*sth2 1335 flv2 = refl[9+im]*(wave/parmDict[pfx+'Vol'])**2 1336 if 'X' in calcControls[hfx+'histType']: 1337 flv2 *= 0.079411*(1.0+c2th**2)/2.0 1338 xfac = flv2*parmDict[phfx+'Extinction'] 1339 dbde = 500.*flv2 1340 if xfac > 1.: 1341 dbde = flv2/(1.+xfac)**3 1342 dlde = 0. 1343 if 0 < xfac <= 1.: 1344 xn = np.array([i*flv2*xfac**i for i in [1,2,3,4,5,6]]) 1345 dlde = np.sum(xn*coef) 1346 elif xfac > 1.: 1347 xfac2 = 1./np.sqrt(xfac) 1348 dlde = flv2*pi2*xfac2*(1./xfac+0.375/xfac**2) 1349 1350 return dbde*sth2+dlde*(1.sth2) 1351 1352 1353 # delt = 0.01 1354 # parmDict[phfx+'Extinction'] += delt 1355 # plus = GetPwdrExt(refl,im,pfx,phfx,hfx,calcControls,parmDict) 1356 # parmDict[phfx+'Extinction'] = 2.*delt 1357 # minus = GetPwdrExt(refl,im,pfx,phfx,hfx,calcControls,parmDict) 1358 # parmDict[phfx+'Extinction'] += delt 1359 # return (plusminus)/(2.*delt) 1333 1360 1334 1361 def GetIntensityCorr(refl,im,uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict): … … 1716 1743 elif uniq == 'c': 1717 1744 dDijDict[phfx+'D12'] = h*k 1718 names.append()1719 1745 else: 1720 1746 dDijDict = {phfx+'D11':h**2,phfx+'D22':k**2,phfx+'D33':l**2,
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