- Timestamp:
- Jul 25, 2017 6:21:06 PM (6 years ago)
- Location:
- branch/2frame
- Files:
-
- 3 edited
-
GSASIIdataGUI.py (modified) (1 diff)
-
GSASIImpsubs.py (modified) (9 diffs)
-
GSASIIstrMath.py (modified) (18 diffs)
Legend:
- Unmodified
- Added
- Removed
-
branch/2frame/GSASIIdataGUI.py
r2942 r2944 4723 4723 G2frame.dataWindow.SetDataSize() 4724 4724 4725 which repaints the window. For routines [such as GSASII .UpdatePeakGrid()]4725 which repaints the window. For routines [such as GSASIIpwdGUI.UpdatePeakGrid()] 4726 4726 that are called repeatedly to update the entire contents of dataWindow 4727 4727 themselves, it is important to add calls to -
branch/2frame/GSASIImpsubs.py
r2941 r2944 28 28 import numpy as np 29 29 import numpy.ma as ma 30 import numpy.linalg as nl 30 31 import GSASIIpath 31 32 GSASIIpath.SetVersionNumber("$Revision: 2895 $") … … 33 34 import GSASIIstrMath as G2stMth 34 35 36 sind = lambda x: np.sin(x*np.pi/180.) 35 37 cosd = lambda x: np.cos(x*np.pi/180.) 36 38 tand = lambda x: np.tan(x*np.pi/180.) 39 #asind = lambda x: 180.*np.arcsin(x)/np.pi 37 40 #acosd = lambda x: 180.*np.arccos(x)/np.pi 38 41 #atan2d = lambda y,x: 180.*np.arctan2(y,x)/np.pi … … 40 43 ncores = None 41 44 42 def InitMP( ):45 def InitMP(allowMP=True): 43 46 '''Called in routines to initialize use of Multiprocessing 44 47 ''' … … 46 49 if ncores is not None: return 47 50 useMP = False 51 if not allowMP: 52 print('Multiprocessing disabled') 53 ncores = 0 54 return 48 55 ncores = GSASIIpath.GetConfigValue('Multiprocessing_cores',-1) 49 56 if ncores < 0: ncores = mp.cpu_count() … … 59 66 def InitDerivGlobals(im1,calcControls1,SGMT1,hfx1,phfx1,pfx1,G1,GB1,g1,SGData1, 60 67 parmDict1,wave1,shl1,x1,cw1,Ka21,A1,varylist1,dependentVars1, 61 dFdvDict1,lamRatio1,kRatio1,doPawley1 ):68 dFdvDict1,lamRatio1,kRatio1,doPawley1,pawleyLookup1): 62 69 '''Initialize for the computation of derivatives. Puts lots of junk into the global 63 70 namespace in this module, including the arrays for derivatives (when needed.) 64 71 ''' 65 72 global im,calcControls,SGMT,hfx,phfx,pfx,G,GB,g,SGData,parmDict,wave,shl,x,cw,Ka2,A 66 global varylist,dependentVars,dFdvDict,lamRatio,kRatio,doPawley 73 global varylist,dependentVars,dFdvDict,lamRatio,kRatio,doPawley,pawleyLookup 67 74 im = im1 68 75 calcControls = calcControls1 … … 88 95 kRatio = kRatio1 89 96 doPawley = doPawley1 97 pawleyLookup = pawleyLookup1 90 98 # determine the parameters that will have derivatives computed only at end 91 99 global nonatomvarylist … … 164 172 dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA,dFdAb,dFdEx = G2stMth.GetIntensityDerv(refl,im,wave,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict) 165 173 pos = refl[5+im] 174 calcKa2 = False 166 175 if 'C' in calcControls[hfx+'histType']: 167 176 tanth = tand(pos/2.0) 168 177 costh = cosd(pos/2.0) 169 calcKa2 = False170 178 if Ka2: 171 179 pos2 = refl[5+im]+lamRatio*tanth # + 360/pi * Dlam/lam * tan(th) … … 222 230 names.update({hfx+'Absorption':[dFdAb,'int'],}) 223 231 else: #'T'OF 224 dpdA,dpdZ,dpdDC,dpdDA,dpdDB,dpdV = G etReflPosDerv(refl,im,0.0,A,pfx,hfx,calcControls,parmDict)232 dpdA,dpdZ,dpdDC,dpdDA,dpdDB,dpdV = G2stMth.GetReflPosDerv(refl,im,0.0,A,pfx,hfx,calcControls,parmDict) 225 233 names = {hfx+'Scale':[dIdsh,'int'],phfx+'Scale':[dIdsp,'int'], 226 234 hfx+'difC':[dpdDC,'pos'],hfx+'difA':[dpdDA,'pos'],hfx+'difB':[dpdDB,'pos'], … … 345 353 #if calcKa2: 346 354 # depDerivDict[name][iBeg:iFin] += dFdvDict[name][iref]*corr2 355 356 ################################################################################ 357 # Fobs Squared computation 358 ################################################################################ 359 #x,ratio,shl,xB,xF,im,lamRatio,kRatio,xMask,Ka2 360 def InitFobsSqGlobals(x1,ratio1,shl1,xB1,xF1,im1,lamRatio1,kRatio1,xMask1,Ka21): 361 '''Initialize for the computation of Fobs Squared for powder histograms. 362 Puts lots of junk into the global namespace in this module. 363 ''' 364 global x,ratio,shl,xB,xF,im,lamRatio,kRatio,xMask,Ka2 365 x = ma.getdata(x1) 366 ratio = ratio1 367 shl = shl1 368 xB = xB1 369 xF = xF1 370 im = im1 371 lamRatio = lamRatio1 372 kRatio = kRatio1 373 xMask = xMask1 374 Ka2 = Ka21 375 376 def ComputeFobsSqCWbatch(profList): 377 sInt = 0 378 resList = [] 379 for refl,iref in profList: 380 icod = ComputeFobsSqCW(refl,iref) 381 if type(icod) is tuple: 382 resList.append((icod[0],iref)) 383 sInt += icod[1] 384 elif icod == -1: 385 res.append((None,iref)) 386 elif icod == -2: 387 break 388 return sInt,resList 389 390 def ComputeFobsSqTOFbatch(profList): 391 sInt = 0 392 resList = [] 393 for refl,iref in profList: 394 icod = ComputeFobsSqTOF(refl,iref) 395 if type(icod) is tuple: 396 resList.append((icod[0],iref)) 397 sInt += icod[1] 398 elif icod == -1: 399 res.append((None,iref)) 400 elif icod == -2: 401 break 402 return sInt,resList 403 404 def ComputeFobsSqCW(refl,iref): 405 yp = np.zeros(len(x)) # not masked 406 sInt = 0 407 refl8im = 0 408 Wd,fmin,fmax = G2pwd.getWidthsCW(refl[5+im],refl[6+im],refl[7+im],shl) 409 iBeg = max(xB,np.searchsorted(x,refl[5+im]-fmin)) 410 iFin = max(xB,min(np.searchsorted(x,refl[5+im]+fmax),xF)) 411 iFin2 = iFin 412 if not iBeg+iFin: #peak below low limit - skip peak 413 return 0 414 if ma.all(xMask[iBeg:iFin]): #peak entirely masked - skip peak 415 return -1 416 elif not iBeg-iFin: #peak above high limit - done 417 return -2 418 elif iBeg < iFin: 419 yp[iBeg:iFin] = refl[11+im]*refl[9+im]*G2pwd.getFCJVoigt3( 420 refl[5+im],refl[6+im],refl[7+im],shl,x[iBeg:iFin]) 421 sInt = refl[11+im]*refl[9+im] 422 if Ka2: 423 pos2 = refl[5+im]+lamRatio*tand(refl[5+im]/2.0) # + 360/pi * Dlam/lam * tan(th) 424 Wd,fmin,fmax = G2pwd.getWidthsCW(pos2,refl[6+im],refl[7+im],shl) 425 iBeg2 = max(xB,np.searchsorted(x,pos2-fmin)) 426 iFin2 = min(np.searchsorted(x,pos2+fmax),xF) 427 if iFin2 > iBeg2: 428 yp[iBeg2:iFin2] += refl[11+im]*refl[9+im]*kRatio*G2pwd.getFCJVoigt3( 429 pos2,refl[6+im],refl[7+im],shl,x[iBeg2:iFin2]) 430 sInt *= 1.+kRatio 431 refl8im = np.sum(np.where(ratio[iBeg:iFin2]>0.,yp[iBeg:iFin2]*ratio[iBeg:iFin2]/(refl[11+im]*(1.+kRatio)),0.0)) 432 return refl8im,sInt 433 434 def ComputeFobsSqTOF(refl,iref): 435 yp = np.zeros(len(x)) # not masked 436 refl8im = 0 437 Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im]) 438 iBeg = max(xB,np.searchsorted(x,refl[5+im]-fmin)) 439 iFin = max(xB,min(np.searchsorted(x,refl[5+im]+fmax),xF)) 440 if not iBeg+iFin: #peak below low limit - skip peak 441 return 0 442 if ma.all(xMask[iBeg:iFin]): #peak entirely masked - skip peak 443 return -1 444 elif not iBeg-iFin: #peak above high limit - done 445 return -2 446 if iBeg < iFin: 447 yp[iBeg:iFin] = refl[11+im]*refl[9+im]*G2pwd.getEpsVoigt( 448 refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im],x[iBeg:iFin]) 449 refl8im = np.sum(np.where(ratio[iBeg:iFin]>0.,yp[iBeg:iFin]*ratio[iBeg:iFin]/refl[11+im],0.0)) 450 return refl8im,refl[11+im]*refl[9+im] 451 ################################################################################ 452 # Powder Profile computation 453 ################################################################################ 454 def InitPwdrProfGlobals(im1,shl1,x1): 455 '''Initialize for the computation of Fobs Squared for powder histograms. 456 Puts lots of junk into the global namespace in this module. 457 ''' 458 global im,shl,x 459 im = im1 460 shl = shl1 461 x = ma.getdata(x1) 462 global cw 463 cw = np.diff(x) 464 cw = np.append(cw,cw[-1]) 465 # create local copies of ycalc array 466 if useMP: 467 global yc 468 yc = np.zeros_like(x1) 469 470 471 def ComputePwdrProfCW(profList): 472 'Compute the peaks profile for a set of CW peaks and add into the yc array' 473 for pos,refl,iBeg,iFin,kRatio in profList: 474 yc[iBeg:iFin] += refl[11+im]*refl[9+im]*kRatio*G2pwd.getFCJVoigt3( 475 pos,refl[6+im],refl[7+im],shl,x[iBeg:iFin]) 476 return yc 477 478 def ComputePwdrProfTOF(profList): 479 'Compute the peaks profile for a set of TOF peaks and add into the yc array' 480 for pos,refl,iBeg,iFin in profList: 481 yc[iBeg:iFin] += refl[11+im]*refl[9+im]*G2pwd.getEpsVoigt( 482 pos,refl[12+im],refl[13+im],refl[6+im],refl[7+im],x[iBeg:iFin])/cw[iBeg:iFin] 483 return yc 484 -
branch/2frame/GSASIIstrMath.py
r2935 r2944 13 13 import time 14 14 import copy 15 import multiprocessing as mp 15 16 import numpy as np 16 17 import numpy.ma as ma … … 26 27 import GSASIImath as G2mth 27 28 import GSASIIobj as G2obj 29 import GSASIImpsubs as G2mp 28 30 29 31 sind = lambda x: np.sin(x*np.pi/180.) … … 2924 2926 def GetFobsSq(Histograms,Phases,parmDict,calcControls): 2925 2927 'Compute the observed structure factors for Powder histograms' 2926 #starttime = time.time(); print 'start GetFobsSq' 2928 #if GSASIIpath.GetConfigValue('debug'): 2929 # starttime = time.time(); print 'start GetFobsSq' 2930 G2mp.InitMP() 2927 2931 histoList = Histograms.keys() 2928 2932 histoList.sort() 2933 Ka2 = shl = lamRatio = kRatio = None 2929 2934 for histogram in histoList: 2930 2935 if 'PWDR' in histogram[:4]: … … 2948 2953 ymb = np.where(ymb,ymb,1.0) 2949 2954 ycmb = np.array(yc-yb) 2950 ratio = 1./np.where(ycmb,ycmb/ymb,1.e10) 2955 ratio = 1./np.where(ycmb,ycmb/ymb,1.e10) 2951 2956 refLists = Histogram['Reflection Lists'] 2952 2957 for phase in refLists: … … 2960 2965 phfx = '%d:%d:'%(pId,hId) 2961 2966 refDict = refLists[phase] 2967 sumInt = 0.0 2968 nExcl = 0 2969 useMP = G2mp.useMP and len(refDict['RefList']) > 100 2970 if useMP: # yes, create a set of initialized Python processes 2971 MPpool = mp.Pool(G2mp.ncores,G2mp.InitFobsSqGlobals, 2972 [x,ratio,shl,xB,xF,im,lamRatio,kRatio,xMask,Ka2]) 2973 profArgs = [[] for i in range(G2mp.ncores)] 2974 else: 2975 G2mp.InitFobsSqGlobals(x,ratio,shl,xB,xF,im,lamRatio,kRatio,xMask,Ka2) 2976 if 'C' in calcControls[hfx+'histType']: 2977 # are we multiprocessing? 2978 for iref,refl in enumerate(refDict['RefList']): 2979 if useMP: 2980 profArgs[iref%G2mp.ncores].append((refl,iref)) 2981 else: 2982 icod= G2mp.ComputeFobsSqCW(refl,iref) 2983 if type(icod) is tuple: 2984 refl[8+im] = icod[0] 2985 sumInt += icod[1] 2986 if parmDict[phfx+'LeBail']: refl[9+im] = refl[8+im] 2987 elif icod == -1: 2988 refl[3+im] *= -1 2989 nExcl += 1 2990 elif icod == -2: 2991 break 2992 if useMP: 2993 for sInt,resList in MPpool.imap_unordered(G2mp.ComputeFobsSqCWbatch,profArgs): 2994 sumInt += sInt 2995 for refl8im,irefl in resList: 2996 if refl8im is None: 2997 refDict['RefList'][irefl][3+im] *= -1 2998 nExcl += 1 2999 else: 3000 refDict['RefList'][irefl][8+im] = refl8im 3001 if parmDict[phfx+'LeBail']: 3002 refDict['RefList'][irefl][9+im] = refDict['RefList'][irefl][8+im] 3003 MPpool.terminate() 3004 elif 'T' in calcControls[hfx+'histType']: 3005 for iref,refl in enumerate(refDict['RefList']): 3006 if useMP: 3007 profArgs[iref%G2mp.ncores].append((refl,iref)) 3008 else: 3009 icod= G2mp.ComputeFobsSqTOF(refl,iref) 3010 if type(icod) is tuple: 3011 refl[8+im] = icod[0] 3012 sumInt += icod[1] 3013 if parmDict[phfx+'LeBail']: refl[9+im] = refl[8+im] 3014 elif icod == -1: 3015 refl[3+im] *= -1 3016 nExcl += 1 3017 elif icod == -2: 3018 break 3019 if useMP: 3020 for sInt,resList in MPpool.imap_unordered(G2mp.ComputeFobsSqTOFbatch,profArgs): 3021 sumInt += sInt 3022 for refl8im,irefl in resList: 3023 if refl8im is None: 3024 refDict['RefList'][irefl][3+im] *= -1 3025 nExcl += 1 3026 else: 3027 refDict['RefList'][irefl][8+im] = refl8im 3028 if parmDict[phfx+'LeBail']: 3029 refDict['RefList'][irefl][9+im] = refDict['RefList'][irefl][8+im] 2962 3030 sumFo = 0.0 2963 3031 sumdF = 0.0 2964 3032 sumFosq = 0.0 2965 3033 sumdFsq = 0.0 2966 sumInt = 0.0 2967 nExcl = 0 2968 for refl in refDict['RefList']: 2969 if 'C' in calcControls[hfx+'histType']: 2970 yp = np.zeros_like(yb) 2971 Wd,fmin,fmax = G2pwd.getWidthsCW(refl[5+im],refl[6+im],refl[7+im],shl) 2972 iBeg = max(xB,np.searchsorted(x,refl[5+im]-fmin)) 2973 iFin = max(xB,min(np.searchsorted(x,refl[5+im]+fmax),xF)) 2974 iFin2 = iFin 2975 if not iBeg+iFin: #peak below low limit - skip peak 2976 continue 2977 if ma.all(xMask[iBeg:iFin]): #peak entirely masked - skip peak 2978 refl[3+im] *= -1 2979 nExcl += 1 2980 continue 2981 elif not iBeg-iFin: #peak above high limit - done 2982 break 2983 elif iBeg < iFin: 2984 yp[iBeg:iFin] = refl[11+im]*refl[9+im]*G2pwd.getFCJVoigt3(refl[5+im],refl[6+im],refl[7+im],shl,ma.getdata(x[iBeg:iFin])) #>90% of time spent here 2985 sumInt += refl[11+im]*refl[9+im] 2986 if Ka2: 2987 pos2 = refl[5+im]+lamRatio*tand(refl[5+im]/2.0) # + 360/pi * Dlam/lam * tan(th) 2988 Wd,fmin,fmax = G2pwd.getWidthsCW(pos2,refl[6+im],refl[7+im],shl) 2989 iBeg2 = max(xB,np.searchsorted(x,pos2-fmin)) 2990 iFin2 = min(np.searchsorted(x,pos2+fmax),xF) 2991 if iFin2 > iBeg2: 2992 yp[iBeg2:iFin2] += refl[11+im]*refl[9+im]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6+im],refl[7+im],shl,ma.getdata(x[iBeg2:iFin2])) #and here 2993 sumInt += refl[11+im]*refl[9+im]*kRatio 2994 refl[8+im] = np.sum(np.where(ratio[iBeg:iFin2]>0.,yp[iBeg:iFin2]*ratio[iBeg:iFin2]/(refl[11+im]*(1.+kRatio)),0.0)) 2995 if parmDict[phfx+'LeBail']: 2996 refl[9+im] = refl[8+im] 2997 2998 elif 'T' in calcControls[hfx+'histType']: 2999 yp = np.zeros_like(yb) 3000 Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im]) 3001 iBeg = max(xB,np.searchsorted(x,refl[5+im]-fmin)) 3002 iFin = max(xB,min(np.searchsorted(x,refl[5+im]+fmax),xF)) 3003 if not iBeg+iFin: #peak below low limit - skip peak 3004 continue 3005 if ma.all(xMask[iBeg:iFin]): #peak entirely masked - skip peak 3006 refl[3+im] *= -1 3007 nExcl += 1 3008 continue 3009 elif not iBeg-iFin: #peak above high limit - done 3010 break 3011 if iBeg < iFin: 3012 yp[iBeg:iFin] = refl[11+im]*refl[9+im]*G2pwd.getEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im],ma.getdata(x[iBeg:iFin])) #>90% of time spent here 3013 refl[8+im] = np.sum(np.where(ratio[iBeg:iFin]>0.,yp[iBeg:iFin]*ratio[iBeg:iFin]/refl[11+im],0.0)) 3014 if parmDict[phfx+'LeBail']: 3015 refl[9+im] = refl[8+im] 3016 sumInt += refl[11+im]*refl[9+im] 3034 for iref,refl in enumerate(refDict['RefList']): 3017 3035 Fo = np.sqrt(np.abs(refl[8+im])) 3018 3036 Fc = np.sqrt(np.abs(refl[9]+im)) … … 3033 3051 Histogram = Histograms[histogram] 3034 3052 Histogram['Residuals']['hId'] = Histograms[histogram]['hId'] 3035 #print 'end GetFobsSq t=',time.time()-starttime 3036 3053 #if GSASIIpath.GetConfigValue('debug'): 3054 # print 'end GetFobsSq t=',time.time()-starttime 3055 # print "Rf^2",[(i,Histogram['Residuals'][i]) for i in Histogram['Residuals'] if 'Rf^2' in i] 3056 3037 3057 def getPowderProfile(parmDict,x,varylist,Histogram,Phases,calcControls,pawleyLookup): 3038 3058 'Computes the powder pattern for a histogram based on contributions from all used phases' 3039 3040 #starttime = time.time(); print 'start getPowderProfile' 3041 3059 #if GSASIIpath.GetConfigValue('debug'): 3060 # starttime = time.time(); print 'start getPowderProfile' 3061 G2mp.InitMP() 3062 3042 3063 def GetReflSigGamCW(refl,im,wave,G,GB,phfx,calcControls,parmDict): 3043 3064 U = parmDict[hfx+'U'] … … 3067 3088 bet = parmDict[hfx+'beta-0']+parmDict[hfx+'beta-1']/refl[4+im]**4+parmDict[hfx+'beta-q']/refl[4+im]**2 3068 3089 return alp,bet 3069 3090 3070 3091 hId = Histogram['hId'] 3071 3092 hfx = ':%d:'%(hId) … … 3075 3096 cw = np.diff(x) 3076 3097 cw = np.append(cw,cw[-1]) 3077 3098 3099 shl = wave = kRatio = lamRatio = None # variables that are passed and must be initialized even when not needed 3078 3100 if 'C' in calcControls[hfx+'histType']: 3079 3101 shl = max(parmDict[hfx+'SH/L'],0.002) … … 3115 3137 StructureFactor2(refDict,G,hfx,pfx,SGData,calcControls,parmDict) 3116 3138 badPeak = False 3117 for iref,refl in enumerate(refDict['RefList']): 3118 if 'C' in calcControls[hfx+'histType']: 3139 3140 # are we multiprocessing? 3141 useMP = G2mp.useMP and len(refDict['RefList']) > 100 3142 if useMP: # yes, create a set of initialized Python processes 3143 MPpool = mp.Pool(G2mp.ncores,G2mp.InitPwdrProfGlobals,[im,shl,x]) 3144 profArgs = [[] for i in range(G2mp.ncores)] 3145 if 'C' in calcControls[hfx+'histType']: 3146 for iref,refl in enumerate(refDict['RefList']): 3119 3147 if im: 3120 3148 h,k,l,m = refl[:4] … … 3148 3176 badPeak = True 3149 3177 continue 3150 yc[iBeg:iFin] += refl[11+im]*refl[9+im]*G2pwd.getFCJVoigt3(refl[5+im],refl[6+im],refl[7+im],shl,ma.getdata(x[iBeg:iFin])) #>90% of time spent here 3178 if useMP: 3179 profArgs[iref%G2mp.ncores].append((refl[5+im],refl,iBeg,iFin,1.)) 3180 else: 3181 yc[iBeg:iFin] += refl[11+im]*refl[9+im]*G2pwd.getFCJVoigt3( 3182 refl[5+im],refl[6+im],refl[7+im],shl,ma.getdata(x[iBeg:iFin])) 3151 3183 if Ka2: 3152 3184 pos2 = refl[5+im]+lamRatio*tand(refl[5+im]/2.0) # + 360/pi * Dlam/lam * tan(th) … … 3160 3192 elif iBeg > iFin: #bad peak coeff - skip 3161 3193 continue 3162 yc[iBeg:iFin] += refl[11+im]*refl[9+im]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6+im],refl[7+im],shl,ma.getdata(x[iBeg:iFin])) #and here 3163 elif 'T' in calcControls[hfx+'histType']: 3194 if useMP: 3195 profArgs[iref%G2mp.ncores].append((pos2,refl,iBeg,iFin,kRatio)) 3196 else: 3197 yc[iBeg:iFin] += refl[11+im]*refl[9+im]*kRatio*G2pwd.getFCJVoigt3( 3198 pos2,refl[6+im],refl[7+im],shl,ma.getdata(x[iBeg:iFin])) 3199 elif 'T' in calcControls[hfx+'histType']: 3200 for iref,refl in enumerate(refDict['RefList']): 3164 3201 h,k,l = refl[:3] 3165 3202 Uniq = np.inner(refl[:3],SGMT) 3166 refl[5+im] = GetReflPos(refl,im,0.0,A,pfx,hfx,calcControls,parmDict) #corrected reflection position - #TODO - what about tabluated offset?3203 refl[5+im] = GetReflPos(refl,im,0.0,A,pfx,hfx,calcControls,parmDict) #corrected reflection position 3167 3204 Lorenz = sind(abs(parmDict[hfx+'2-theta'])/2)*refl[4+im]**4 #TOF Lorentz correction 3168 3205 # refl[5+im] += GetHStrainShift(refl,im,SGData,phfx,hfx,calcControls,parmDict) #apply hydrostatic strain shift 3169 3206 refl[6+im:8+im] = GetReflSigGamTOF(refl,im,G,GB,phfx,calcControls,parmDict) #peak sig & gam 3170 refl[12+im:14+im] = GetReflAlpBet(refl,im,hfx,parmDict) #TODO - skip if alp, bet tabulated?3207 refl[12+im:14+im] = GetReflAlpBet(refl,im,hfx,parmDict) 3171 3208 refl[11+im],refl[15+im],refl[16+im],refl[17+im] = GetIntensityCorr(refl,im,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict) 3172 3209 refl[11+im] *= Vst*Lorenz … … 3191 3228 badPeak = True 3192 3229 continue 3193 yc[iBeg:iFin] += refl[11+im]*refl[9+im]*G2pwd.getEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im],ma.getdata(x[iBeg:iFin]))/cw[iBeg:iFin] 3194 # print 'profile calc time: %.3fs'%(time.time()-time0) 3230 if useMP: 3231 profArgs[iref%G2mp.ncores].append((refl[5+im],refl,iBeg,iFin)) 3232 else: 3233 yc[iBeg:iFin] += refl[11+im]*refl[9+im]*G2pwd.getEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im],ma.getdata(x[iBeg:iFin]))/cw[iBeg:iFin] 3234 if useMP and 'C' in calcControls[hfx+'histType']: 3235 for y in MPpool.imap_unordered(G2mp.ComputePwdrProfCW,profArgs): 3236 yc += y 3237 MPpool.terminate() 3238 elif useMP: 3239 for y in MPpool.imap_unordered(G2mp.ComputePwdrProfTOF,profArgs): 3240 yc += y 3241 MPpool.terminate() 3195 3242 if badPeak: 3196 3243 print 'ouch #4 bad profile coefficients yield negative peak width; some reflections skipped' 3197 #print 'end getPowderProfile t=',time.time()-starttime 3244 #if GSASIIpath.GetConfigValue('debug'): 3245 # print 'end getPowderProfile t=',time.time()-starttime 3198 3246 return yc,yb 3199 3247 … … 3202 3250 refined parameters 3203 3251 ''' 3204 #starttime = time.time(); print 'start getPowderProfileDerv' 3205 3206 def cellVaryDerv(pfx,SGData,dpdA): 3207 if SGData['SGLaue'] in ['-1',]: 3208 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]], 3209 [pfx+'A3',dpdA[3]],[pfx+'A4',dpdA[4]],[pfx+'A5',dpdA[5]]] 3210 elif SGData['SGLaue'] in ['2/m',]: 3211 if SGData['SGUniq'] == 'a': 3212 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]],[pfx+'A5',dpdA[5]]] 3213 elif SGData['SGUniq'] == 'b': 3214 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]],[pfx+'A4',dpdA[4]]] 3215 else: 3216 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]],[pfx+'A3',dpdA[3]]] 3217 elif SGData['SGLaue'] in ['mmm',]: 3218 return [[pfx+'A0',dpdA[0]],[pfx+'A1',dpdA[1]],[pfx+'A2',dpdA[2]]] 3219 elif SGData['SGLaue'] in ['4/m','4/mmm']: 3220 return [[pfx+'A0',dpdA[0]],[pfx+'A2',dpdA[2]]] 3221 elif SGData['SGLaue'] in ['6/m','6/mmm','3m1', '31m', '3']: 3222 return [[pfx+'A0',dpdA[0]],[pfx+'A2',dpdA[2]]] 3223 elif SGData['SGLaue'] in ['3R', '3mR']: 3224 return [[pfx+'A0',dpdA[0]+dpdA[1]+dpdA[2]],[pfx+'A3',dpdA[3]+dpdA[4]+dpdA[5]]] 3225 elif SGData['SGLaue'] in ['m3m','m3']: 3226 return [[pfx+'A0',dpdA[0]]] 3227 3252 #if GSASIIpath.GetConfigValue('debug'): 3253 # starttime = time.time() 3254 # print 'starting getPowderProfileDerv' 3255 G2mp.InitMP() 3228 3256 # create a list of dependent variables and set up a dictionary to hold their derivatives 3229 3257 dependentVars = G2mv.GetDependentVars() … … 3260 3288 cw = np.append(cw,cw[-1]) 3261 3289 Ka2 = False #also for TOF! 3290 shl = wave = kRatio = lamRatio = None # variables that are passed and must be initialized even when not needed 3262 3291 if 'C' in calcControls[hfx+'histType']: 3263 3292 shl = max(parmDict[hfx+'SH/L'],0.002) … … 3269 3298 else: 3270 3299 wave = parmDict[hfx+'Lam'] 3271 #print '#1 getPowderProfileDerv t=',time.time()-starttime3272 3300 for phase in Histogram['Reflection Lists']: 3273 3301 refDict = Histogram['Reflection Lists'][phase] … … 3299 3327 # print 'sf-derv time %.3fs'%(time.time()-time0) 3300 3328 ApplyRBModelDervs(dFdvDict,parmDict,rigidbodyDict,Phase) 3301 #print '#2 getPowderProfileDerv t=',time.time()-starttime 3302 # determine the parameters that will have derivatives computed only at end 3303 nonatomvarylist = [] 3304 for name in varylist: 3305 if '::RBV;' not in name: 3306 try: 3307 aname = name.split(pfx)[1][:2] 3308 if aname not in ['Af','dA','AU','RB','AM','Xs','Xc','Ys','Yc','Zs','Zc', \ 3309 'Tm','Xm','Ym','Zm','U1','U2','U3']: continue # skip anything not an atom or rigid body param 3310 except IndexError: 3311 continue 3312 nonatomvarylist.append(name) 3313 nonatomdependentVars = [] 3314 for name in dependentVars: 3315 if '::RBV;' not in name: 3316 try: 3317 aname = name.split(pfx)[1][:2] 3318 if aname not in ['Af','dA','AU','RB','AM','Xs','Xc','Ys','Yc','Zs','Zc', \ 3319 'Tm','Xm','Ym','Zm','U1','U2','U3']: continue # skip anything not an atom or rigid body param 3320 except IndexError: 3321 continue 3322 nonatomdependentVars.append(name) 3323 #timelist = 10*[0.0] 3324 #timestart = 10*[0.0] 3325 #========================================================================================== 3326 #========================================================================================== 3329 3330 # are we multiprocessing? 3331 useMP = G2mp.useMP and len(refDict['RefList']) > 100 3332 if useMP: # yes, create a set of initialized Python processes 3333 MPpool = mp.Pool(G2mp.ncores,G2mp.InitDerivGlobals, 3334 [im,calcControls,SGMT,hfx,phfx,pfx,G,GB,g,SGData,parmDict, 3335 wave,shl,x,cw,Ka2,A,varylist,dependentVars,dFdvDict, 3336 lamRatio,kRatio,Phase['General'].get('doPawley'), 3337 pawleyLookup 3338 ]) 3339 derivArgs = [[] for i in range(G2mp.ncores)] 3340 else: # no, initialize the G2mp module 3341 G2mp.InitDerivGlobals(im,calcControls,SGMT,hfx,phfx,pfx,G,GB,g,SGData,parmDict, 3342 wave,shl,x,cw,Ka2,A,varylist,dependentVars,dFdvDict, 3343 lamRatio,kRatio,Phase['General'].get('doPawley'), 3344 pawleyLookup) 3345 # loop over all reflections 3327 3346 for iref,refl in enumerate(refDict['RefList']): 3328 #timestart[0] = time.time()3329 if im:3330 h,k,l,m = refl[:4]3331 else:3332 h,k,l = refl[:3]3333 Uniq = np.inner(refl[:3],SGMT)3334 if 'T' in calcControls[hfx+'histType']:3335 wave = refl[14+im]3336 dIdsh,dIdsp,dIdpola,dIdPO,dFdODF,dFdSA,dFdAb,dFdEx = GetIntensityDerv(refl,im,wave,Uniq,G,g,pfx,phfx,hfx,SGData,calcControls,parmDict)3337 3347 if 'C' in calcControls[hfx+'histType']: #CW powder 3338 3348 Wd,fmin,fmax = G2pwd.getWidthsCW(refl[5+im],refl[6+im],refl[7+im],shl) … … 3345 3355 elif not iBeg-iFin: #peak above high limit - done 3346 3356 break 3347 pos = refl[5+im] 3348 #itim=0;timelist[itim] += time.time()-timestart[itim]; timestart[itim+1] = time.time() 3349 if 'C' in calcControls[hfx+'histType']: 3350 tanth = tand(pos/2.0) 3351 costh = cosd(pos/2.0) 3352 lenBF = iFin-iBeg 3353 dMdpk = np.zeros(shape=(6,lenBF)) 3354 dMdipk = G2pwd.getdFCJVoigt3(refl[5+im],refl[6+im],refl[7+im],shl,ma.getdata(x[iBeg:iFin])) 3355 for i in range(5): 3356 dMdpk[i] += 100.*cw[iBeg:iFin]*refl[11+im]*refl[9+im]*dMdipk[i] 3357 dervDict = {'int':dMdpk[0],'pos':dMdpk[1],'sig':dMdpk[2],'gam':dMdpk[3],'shl':dMdpk[4],'L1/L2':np.zeros_like(dMdpk[0])} 3358 if Ka2: 3359 pos2 = refl[5+im]+lamRatio*tanth # + 360/pi * Dlam/lam * tan(th) 3360 iBeg2 = np.searchsorted(x,pos2-fmin) 3361 iFin2 = np.searchsorted(x,pos2+fmax) 3362 if iBeg2-iFin2: 3363 lenBF2 = iFin2-iBeg2 3364 dMdpk2 = np.zeros(shape=(6,lenBF2)) 3365 dMdipk2 = G2pwd.getdFCJVoigt3(pos2,refl[6+im],refl[7+im],shl,ma.getdata(x[iBeg2:iFin2])) 3366 for i in range(5): 3367 dMdpk2[i] = 100.*cw[iBeg2:iFin2]*refl[11+im]*refl[9+im]*kRatio*dMdipk2[i] 3368 dMdpk2[5] = 100.*cw[iBeg2:iFin2]*refl[11+im]*dMdipk2[0] 3369 dervDict2 = {'int':dMdpk2[0],'pos':dMdpk2[1],'sig':dMdpk2[2],'gam':dMdpk2[3],'shl':dMdpk2[4],'L1/L2':dMdpk2[5]*refl[9]} 3370 else: #'T'OF 3371 lenBF = iFin-iBeg 3372 if lenBF < 0: #bad peak coeff 3373 break 3374 dMdpk = np.zeros(shape=(6,lenBF)) 3375 dMdipk = G2pwd.getdEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im],ma.getdata(x[iBeg:iFin])) 3376 for i in range(6): 3377 dMdpk[i] += refl[11+im]*refl[9+im]*dMdipk[i] #cw[iBeg:iFin]* 3378 dervDict = {'int':dMdpk[0],'pos':dMdpk[1],'alp':dMdpk[2],'bet':dMdpk[3],'sig':dMdpk[4],'gam':dMdpk[5]} 3379 #itim=1;timelist[itim] += time.time()-timestart[itim]; timestart[itim+1] = time.time() 3380 if Phase['General'].get('doPawley'): 3381 dMdpw = np.zeros(len(x)) 3382 try: 3383 if im: 3384 pIdx = pfx+'PWLref:'+str(pawleyLookup[pfx+'%d,%d,%d,%d'%(h,k,l,m)]) 3385 else: 3386 pIdx = pfx+'PWLref:'+str(pawleyLookup[pfx+'%d,%d,%d'%(h,k,l)]) 3387 idx = varylist.index(pIdx) 3388 dMdpw[iBeg:iFin] = dervDict['int']/refl[9+im] 3389 if Ka2: #not for TOF either 3390 dMdpw[iBeg2:iFin2] += dervDict2['int']/refl[9+im] 3391 dMdv[idx] = dMdpw 3392 except: # ValueError: 3393 pass 3394 if 'C' in calcControls[hfx+'histType']: 3395 dpdA,dpdw,dpdZ,dpdSh,dpdTr,dpdX,dpdY,dpdV = GetReflPosDerv(refl,im,wave,A,pfx,hfx,calcControls,parmDict) 3396 names = {hfx+'Scale':[dIdsh,'int'],hfx+'Polariz.':[dIdpola,'int'],phfx+'Scale':[dIdsp,'int'], 3397 hfx+'U':[tanth**2,'sig'],hfx+'V':[tanth,'sig'],hfx+'W':[1.0,'sig'], 3398 hfx+'X':[1.0/costh,'gam'],hfx+'Y':[tanth,'gam'],hfx+'SH/L':[1.0,'shl'], 3399 hfx+'I(L2)/I(L1)':[1.0,'L1/L2'],hfx+'Zero':[dpdZ,'pos'],hfx+'Lam':[dpdw,'pos'], 3400 hfx+'Shift':[dpdSh,'pos'],hfx+'Transparency':[dpdTr,'pos'],hfx+'DisplaceX':[dpdX,'pos'], 3401 hfx+'DisplaceY':[dpdY,'pos'],} 3402 if 'Bragg' in calcControls[hfx+'instType']: 3403 names.update({hfx+'SurfRoughA':[dFdAb[0],'int'], 3404 hfx+'SurfRoughB':[dFdAb[1],'int'],}) 3405 else: 3406 names.update({hfx+'Absorption':[dFdAb,'int'],}) 3407 else: #'T'OF 3408 dpdA,dpdZ,dpdDC,dpdDA,dpdDB,dpdV = GetReflPosDerv(refl,im,0.0,A,pfx,hfx,calcControls,parmDict) 3409 names = {hfx+'Scale':[dIdsh,'int'],phfx+'Scale':[dIdsp,'int'], 3410 hfx+'difC':[dpdDC,'pos'],hfx+'difA':[dpdDA,'pos'],hfx+'difB':[dpdDB,'pos'], 3411 hfx+'Zero':[dpdZ,'pos'],hfx+'X':[refl[4+im],'gam'],hfx+'Y':[refl[4+im]**2,'gam'], 3412 hfx+'alpha':[1./refl[4+im],'alp'],hfx+'beta-0':[1.0,'bet'],hfx+'beta-1':[1./refl[4+im]**4,'bet'], 3413 hfx+'beta-q':[1./refl[4+im]**2,'bet'],hfx+'sig-0':[1.0,'sig'],hfx+'sig-1':[refl[4+im]**2,'sig'], 3414 hfx+'sig-2':[refl[4+im]**4,'sig'],hfx+'sig-q':[1./refl[4+im]**2,'sig'], 3415 hfx+'Absorption':[dFdAb,'int'],phfx+'Extinction':[dFdEx,'int'],} 3416 #itim=2;timelist[itim] += time.time()-timestart[itim]; timestart[itim+1] = time.time() 3417 for name in names: 3418 item = names[name] 3419 if name in varylist: 3420 dMdv[varylist.index(name)][iBeg:iFin] += item[0]*dervDict[item[1]] 3421 if Ka2 and iFin2-iBeg2: 3422 dMdv[varylist.index(name)][iBeg2:iFin2] += item[0]*dervDict2[item[1]] 3423 elif name in dependentVars: 3424 depDerivDict[name][iBeg:iFin] += item[0]*dervDict[item[1]] 3425 if Ka2 and iFin2-iBeg2: 3426 depDerivDict[name][iBeg2:iFin2] += item[0]*dervDict2[item[1]] 3427 for iPO in dIdPO: 3428 if iPO in varylist: 3429 dMdv[varylist.index(iPO)][iBeg:iFin] += dIdPO[iPO]*dervDict['int'] 3430 if Ka2 and iFin2-iBeg2: 3431 dMdv[varylist.index(iPO)][iBeg2:iFin2] += dIdPO[iPO]*dervDict2['int'] 3432 elif iPO in dependentVars: 3433 depDerivDict[iPO][iBeg:iFin] += dIdPO[iPO]*dervDict['int'] 3434 if Ka2 and iFin2-iBeg2: 3435 depDerivDict[iPO][iBeg2:iFin2] += dIdPO[iPO]*dervDict2['int'] 3436 #itim=3;timelist[itim] += time.time()-timestart[itim]; timestart[itim+1] = time.time() 3437 for i,name in enumerate(['omega','chi','phi']): 3438 aname = pfx+'SH '+name 3439 if aname in varylist: 3440 dMdv[varylist.index(aname)][iBeg:iFin] += dFdSA[i]*dervDict['int'] 3441 if Ka2 and iFin2-iBeg2: 3442 dMdv[varylist.index(aname)][iBeg2:iFin2] += dFdSA[i]*dervDict2['int'] 3443 elif aname in dependentVars: 3444 depDerivDict[aname][iBeg:iFin] += dFdSA[i]*dervDict['int'] 3445 if Ka2 and iFin2-iBeg2: 3446 depDerivDict[aname][iBeg2:iFin2] += dFdSA[i]*dervDict2['int'] 3447 for iSH in dFdODF: 3448 if iSH in varylist: 3449 dMdv[varylist.index(iSH)][iBeg:iFin] += dFdODF[iSH]*dervDict['int'] 3450 if Ka2 and iFin2-iBeg2: 3451 dMdv[varylist.index(iSH)][iBeg2:iFin2] += dFdODF[iSH]*dervDict2['int'] 3452 elif iSH in dependentVars: 3453 depDerivDict[iSH][iBeg:iFin] += dFdODF[iSH]*dervDict['int'] 3454 if Ka2 and iFin2-iBeg2: 3455 depDerivDict[iSH][iBeg2:iFin2] += dFdODF[iSH]*dervDict2['int'] 3456 cellDervNames = cellVaryDerv(pfx,SGData,dpdA) 3457 for name,dpdA in cellDervNames: 3458 if name in varylist: 3459 dMdv[varylist.index(name)][iBeg:iFin] += dpdA*dervDict['pos'] 3460 if Ka2 and iFin2-iBeg2: 3461 dMdv[varylist.index(name)][iBeg2:iFin2] += dpdA*dervDict2['pos'] 3462 elif name in dependentVars: #need to scale for mixed phase constraints? 3463 depDerivDict[name][iBeg:iFin] += dpdA*dervDict['pos'] 3464 if Ka2 and iFin2-iBeg2: 3465 depDerivDict[name][iBeg2:iFin2] += dpdA*dervDict2['pos'] 3466 dDijDict = GetHStrainShiftDerv(refl,im,SGData,phfx,hfx,calcControls,parmDict) 3467 for name in dDijDict: 3468 if name in varylist: 3469 dMdv[varylist.index(name)][iBeg:iFin] += dDijDict[name]*dervDict['pos'] 3470 if Ka2 and iFin2-iBeg2: 3471 dMdv[varylist.index(name)][iBeg2:iFin2] += dDijDict[name]*dervDict2['pos'] 3472 elif name in dependentVars: 3473 depDerivDict[name][iBeg:iFin] += dDijDict[name]*dervDict['pos'] 3474 if Ka2 and iFin2-iBeg2: 3475 depDerivDict[name][iBeg2:iFin2] += dDijDict[name]*dervDict2['pos'] 3476 #itim=4;timelist[itim] += time.time()-timestart[itim]; timestart[itim+1] = time.time() 3477 for i,name in enumerate([pfx+'mV0',pfx+'mV1',pfx+'mV2']): 3478 if name in varylist: 3479 dMdv[varylist.index(name)][iBeg:iFin] += dpdV[i]*dervDict['pos'] 3480 if Ka2 and iFin2-iBeg2: 3481 dMdv[varylist.index(name)][iBeg2:iFin2] += dpdV[i]*dervDict2['pos'] 3482 elif name in dependentVars: 3483 depDerivDict[name][iBeg:iFin] += dpdV[i]*dervDict['pos'] 3484 if Ka2 and iFin2-iBeg2: 3485 depDerivDict[name][iBeg2:iFin2] += dpdV[i]*dervDict2['pos'] 3486 if 'C' in calcControls[hfx+'histType']: 3487 sigDict,gamDict = GetSampleSigGamDerv(refl,im,wave,G,GB,SGData,hfx,phfx,calcControls,parmDict) 3488 else: #'T'OF 3489 sigDict,gamDict = GetSampleSigGamDerv(refl,im,0.0,G,GB,SGData,hfx,phfx,calcControls,parmDict) 3490 for name in gamDict: 3491 if name in varylist: 3492 dMdv[varylist.index(name)][iBeg:iFin] += gamDict[name]*dervDict['gam'] 3493 if Ka2 and iFin2-iBeg2: 3494 dMdv[varylist.index(name)][iBeg2:iFin2] += gamDict[name]*dervDict2['gam'] 3495 elif name in dependentVars: 3496 depDerivDict[name][iBeg:iFin] += gamDict[name]*dervDict['gam'] 3497 if Ka2 and iFin2-iBeg2: 3498 depDerivDict[name][iBeg2:iFin2] += gamDict[name]*dervDict2['gam'] 3499 for name in sigDict: 3500 if name in varylist: 3501 dMdv[varylist.index(name)][iBeg:iFin] += sigDict[name]*dervDict['sig'] 3502 if Ka2 and iFin2-iBeg2: 3503 dMdv[varylist.index(name)][iBeg2:iFin2] += sigDict[name]*dervDict2['sig'] 3504 elif name in dependentVars: 3505 depDerivDict[name][iBeg:iFin] += sigDict[name]*dervDict['sig'] 3506 if Ka2 and iFin2-iBeg2: 3507 depDerivDict[name][iBeg2:iFin2] += sigDict[name]*dervDict2['sig'] 3508 for name in ['BabA','BabU']: 3509 if refl[9+im]: 3510 if phfx+name in varylist: 3511 dMdv[varylist.index(phfx+name)][iBeg:iFin] += parmDict[phfx+'Scale']*dFdvDict[phfx+name][iref]*dervDict['int']/refl[9+im] 3512 if Ka2 and iFin2-iBeg2: 3513 dMdv[varylist.index(phfx+name)][iBeg2:iFin2] += parmDict[phfx+'Scale']*dFdvDict[phfx+name][iref]*dervDict2['int']/refl[9+im] 3514 elif phfx+name in dependentVars: 3515 depDerivDict[phfx+name][iBeg:iFin] += parmDict[phfx+'Scale']*dFdvDict[phfx+name][iref]*dervDict['int']/refl[9+im] 3516 if Ka2 and iFin2-iBeg2: 3517 depDerivDict[phfx+name][iBeg2:iFin2] += parmDict[phfx+'Scale']*dFdvDict[phfx+name][iref]*dervDict2['int']/refl[9+im] 3518 #itim=5;timelist[itim] += time.time()-timestart[itim]; timestart[itim+1] = time.time() 3519 if not Phase['General'].get('doPawley') and not parmDict[phfx+'LeBail']: 3520 #do atom derivatives - for RB,F,X & U so far - how do I scale mixed phase constraints? 3521 corr = 0. 3522 corr2 = 0. 3523 if refl[9+im]: 3524 corr = dervDict['int']/refl[9+im] 3525 #if Ka2 and iFin2-iBeg2: 3526 # corr2 = dervDict2['int']/refl[9+im] 3527 #itim=6;timelist[itim] += time.time()-timestart[itim]; timestart[itim+1] = time.time() 3528 for name in nonatomvarylist: 3529 dMdv[varylist.index(name)][iBeg:iFin] += dFdvDict[name][iref]*corr 3530 if Ka2 and iFin2-iBeg2: 3531 dMdv[varylist.index(name)][iBeg2:iFin2] += dFdvDict[name][iref]*corr2 3532 #itim=7;timelist[itim] += time.time()-timestart[itim]; timestart[itim+1] = time.time() 3533 for name in nonatomdependentVars: 3534 depDerivDict[name][iBeg:iFin] += dFdvDict[name][iref]*corr 3535 if Ka2 and iFin2-iBeg2: 3536 depDerivDict[name][iBeg2:iFin2] += dFdvDict[name][iref]*corr2 3537 #itim=8;timelist[itim] += time.time()-timestart[itim] 3538 # print 'profile derv time: %.3fs'%(time.time()-time0) 3357 if useMP: 3358 derivArgs[iref%G2mp.ncores].append((refl,iref,fmin,fmax,iBeg,iFin)) 3359 else: 3360 result = G2mp.ComputeDeriv(refl,iref,fmin,fmax,iBeg,iFin,dMdv,depDerivDict) 3361 if result: break 3362 if useMP: 3363 for dm,depd in MPpool.imap_unordered(G2mp.ComputeDerivMPbatch,derivArgs): 3364 dMdv += dm 3365 for i in depDerivDict: depDerivDict[i] += depd[i] 3366 MPpool.terminate() 3539 3367 # now process derivatives in constraints 3540 #print '#3 getPowderProfileDerv t=',time.time()-starttime3541 #print timelist,sum(timelist)3542 3368 dMdv = ma.array(dMdv,mask=np.outer(np.ones(len(varylist)),ma.getmaskarray(x))) #x is a MaskedArray! 3543 3369 G2mv.Dict2Deriv(varylist,depDerivDict,dMdv) 3544 #print 'end getPowderProfileDerv t=',time.time()-starttime 3370 #if GSASIIpath.GetConfigValue('debug'): 3371 # print 'end getPowderProfileDerv t=',time.time()-starttime 3545 3372 return dMdv 3546 3373 … … 4018 3845 M = np.concatenate((M,np.sqrt(pWt)*pVals)) 4019 3846 return M 4020 3847
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