Changeset 5265
- Timestamp:
- Apr 16, 2022 9:13:35 PM (11 months ago)
- Location:
- trunk
- Files:
-
- 3 edited
-
GSASIIdataGUI.py (modified) (1 diff)
-
GSASIIpwd.py (modified) (6 diffs)
-
GSASIIpwdGUI.py (modified) (5 diffs)
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIdataGUI.py
r5264 r5265 7941 7941 G2frame.GPXtree.SetItemPyData(item,data) 7942 7942 #end patch 7943 if GSASIIpath.GetConfigValue('debug'):7944 import importlib as imp7945 imp.reload(G2pdG)7946 print('reloading G2pdG')7943 # if GSASIIpath.GetConfigValue('debug'): 7944 # import importlib as imp 7945 # imp.reload(G2pdG) 7946 # print('reloading G2pdG') 7947 7947 G2pdG.UpdatePeakGrid(G2frame,data) 7948 7948 G2plt.PlotPatterns(G2frame) -
trunk/GSASIIpwd.py
r5264 r5265 52 52 print ('pydiffax is not available for this platform') 53 53 import GSASIIfiles as G2fil 54 import LaueFringe as LF54 #import LaueFringe as LF 55 55 56 56 # trig functions in degrees … … 1409 1409 yb = getBackground('',parmDict,bakType,dataType,xdata,fixback)[0] 1410 1410 yc = np.zeros_like(yb) 1411 if parmDict.get('LaueFringe',False): 1412 if 'Lam1' in parmDict.keys(): 1413 lam = parmDict['Lam1'] 1414 lam2 = parmDict['Lam2'] 1415 Ka2 = True 1416 lamRatio = 360*(lam2-lam)/(np.pi*lam) 1417 kRatio = parmDict['I(L2)/I(L1)'] 1418 else: 1419 lam = parmDict['Lam'] 1420 Ka2 = False 1421 shol = 0 1422 # loop over peaks 1423 iPeak = -1 1424 cells = parmDict['ncell'] 1425 while True: 1426 iPeak += 1 1427 try: 1428 pos = parmDict['pos'+str(iPeak)] 1429 #tth = (pos-parmDict['Zero']) 1430 intens = parmDict['int'+str(iPeak)] 1431 damp = parmDict['damp'+str(iPeak)] 1432 asym = parmDict['asym'+str(iPeak)] 1433 sig = parmDict['sig'+str(iPeak)] 1434 gam = parmDict['gam'+str(iPeak)] 1435 fmin = 4 # for now make peaks 4 degrees wide 1436 fmin = min(0.9*abs(xdata[-1] - xdata[0]),fmin) # unless the data range is smaller 1437 iBeg = np.searchsorted(xdata,pos-fmin/2) 1438 iFin = np.searchsorted(xdata,pos+fmin/2) 1439 if not iBeg+iFin: # skip peak below low limit 1440 continue 1441 elif not iBeg-iFin: # got peak above high limit (peaks sorted, so we can stop) 1442 break 1443 LF.LaueFringePeakCalc(xdata,yc,lam,pos,intens,damp,asym,sig,gam,shol,cells,fmin) 1444 if Ka2: 1445 pos2 = pos+lamRatio*tand(pos/2.0) # + 360/pi * Dlam/lam * tan(th) 1446 iBeg = np.searchsorted(xdata,pos2-fmin) 1447 iFin = np.searchsorted(xdata,pos2+fmin) 1448 if iBeg-iFin: 1449 LF.LaueFringePeakCalc(xdata,yc,lam2,pos2,intens*kRatio,damp,asym,sig,gam,shol,cells,fmin) 1450 except KeyError: #no more peaks to process 1451 return yb+yc 1452 elif 'C' in dataType: 1411 # if parmDict.get('LaueFringe',False): 1412 # if 'Lam1' in parmDict.keys(): 1413 # lam = parmDict['Lam1'] 1414 # lam2 = parmDict['Lam2'] 1415 # Ka2 = True 1416 # lamRatio = 360*(lam2-lam)/(np.pi*lam) 1417 # kRatio = parmDict['I(L2)/I(L1)'] 1418 # else: 1419 # lam = parmDict['Lam'] 1420 # Ka2 = False 1421 # shol = 0 1422 # # loop over peaks 1423 # iPeak = -1 1424 # cells = parmDict['ncell'] 1425 # while True: 1426 # iPeak += 1 1427 # try: 1428 # pos = parmDict['pos'+str(iPeak)] 1429 # #tth = (pos-parmDict['Zero']) 1430 # intens = parmDict['int'+str(iPeak)] 1431 # damp = parmDict['damp'+str(iPeak)] 1432 # asym = parmDict['asym'+str(iPeak)] 1433 # sig = parmDict['sig'+str(iPeak)] 1434 # gam = parmDict['gam'+str(iPeak)] 1435 # fmin = 4 # for now make peaks 4 degrees wide 1436 # fmin = min(0.9*abs(xdata[-1] - xdata[0]),fmin) # unless the data range is smaller 1437 # iBeg = np.searchsorted(xdata,pos-fmin/2) 1438 # iFin = np.searchsorted(xdata,pos+fmin/2) 1439 # if not iBeg+iFin: # skip peak below low limit 1440 # continue 1441 # elif not iBeg-iFin: # got peak above high limit (peaks sorted, so we can stop) 1442 # break 1443 # LF.LaueFringePeakCalc(xdata,yc,lam,pos,intens,damp,asym,sig,gam,shol,cells,fmin) 1444 # if Ka2: 1445 # pos2 = pos+lamRatio*tand(pos/2.0) # + 360/pi * Dlam/lam * tan(th) 1446 # iBeg = np.searchsorted(xdata,pos2-fmin) 1447 # iFin = np.searchsorted(xdata,pos2+fmin) 1448 # if iBeg-iFin: 1449 # LF.LaueFringePeakCalc(xdata,yc,lam2,pos2,intens*kRatio,damp,asym,sig,gam,shol,cells,fmin) 1450 # except KeyError: #no more peaks to process 1451 # return yb+yc 1452 # elif 'C' in dataType: 1453 if 'C' in dataType: 1453 1454 shl = max(parmDict['SH/L'],0.002) 1454 1455 Ka2 = False … … 1646 1647 ip = names.index(parm) 1647 1648 dMdv[varyList.index(name)] = dMdpk[4*int(Id)+ip] 1648 if parmDict.get('LaueFringe',False):1649 for i,name in enumerate(varyList):1650 if not np.all(dMdv[i] == 0): continue1651 deltaParmDict = parmDict.copy()1652 delta = max(parmDict[name]/1e5,0.001)1653 deltaParmDict[name] += delta1654 intArrP = getPeakProfile(dataType,deltaParmDict,xdata,fixback,varyList,bakType)1655 deltaParmDict[name] -= 2*delta1656 intArrM = getPeakProfile(dataType,deltaParmDict,xdata,fixback,varyList,bakType)1657 dMdv[i] = 0.5 * (intArrP - intArrM) / delta1658 return dMdv1649 # if parmDict.get('LaueFringe',False): 1650 # for i,name in enumerate(varyList): 1651 # if not np.all(dMdv[i] == 0): continue 1652 # deltaParmDict = parmDict.copy() 1653 # delta = max(parmDict[name]/1e5,0.001) 1654 # deltaParmDict[name] += delta 1655 # intArrP = getPeakProfile(dataType,deltaParmDict,xdata,fixback,varyList,bakType) 1656 # deltaParmDict[name] -= 2*delta 1657 # intArrM = getPeakProfile(dataType,deltaParmDict,xdata,fixback,varyList,bakType) 1658 # dMdv[i] = 0.5 * (intArrP - intArrM) / delta 1659 # return dMdv 1659 1660 if 'C' in dataType: 1660 1661 shl = max(parmDict['SH/L'],0.002) … … 2466 2467 raise Exception('Instrumental profile terms cannot be varied '+ 2467 2468 'after setPeakInstPrmMode(False) is used') 2468 fitFunc = errPeakProfile2469 dervFunc = devPeakProfile2470 2469 parmDict['LaueFringe'] = False 2471 if FitPgm == 'LaueFringe': 2472 #====================================================================== 2473 print('Debug: reload LaueFringe') # TODO: remove me 2474 import imp 2475 imp.reload(LF) 2476 # TODO: remove ^^^^ 2477 #====================================================================== 2478 for v in ('U','V','W','X','Y','Z','alpha','alpha-0','alpha-1', 2479 'beta-0','beta-1','beta-q','sig-0','sig-1','sig-2','sig-q',): 2480 if v in varyList: 2481 raise Exception('Instrumental profile terms cannot be varied '+ 2482 'in Laue Fringe fits') 2483 parmDict['LaueFringe'] = True 2484 #fitFunc = LF.errLaueFit 2485 #dervFunc = None 2486 elif 'analytic' not in controls.get('deriv type',''): 2487 dervFunc = None 2470 # if FitPgm == 'LaueFringe': 2471 # #====================================================================== 2472 # print('Debug: reload LaueFringe') # TODO: remove me 2473 # import imp 2474 # imp.reload(LF) 2475 # # TODO: remove ^^^^ 2476 # #====================================================================== 2477 # for v in ('U','V','W','X','Y','Z','alpha','alpha-0','alpha-1', 2478 # 'beta-0','beta-1','beta-q','sig-0','sig-1','sig-2','sig-q',): 2479 # if v in varyList: 2480 # raise Exception('Instrumental profile terms cannot be varied '+ 2481 # 'in Laue Fringe fits') 2482 # parmDict['LaueFringe'] = True 2488 2483 2489 2484 while not noFit: … … 2492 2487 Rvals = {} 2493 2488 badVary = [] 2494 result = so.leastsq( fitFunc,values,Dfun=dervFunc,full_output=True,ftol=Ftol,col_deriv=True,2489 result = so.leastsq(errPeakProfile,values,Dfun=devPeakProfile,full_output=True,ftol=Ftol,col_deriv=True, 2495 2490 args=(x[xBeg:xFin],y[xBeg:xFin],fixback[xBeg:xFin],wtFactor*w[xBeg:xFin],dataType,parmDict,varyList,bakType,dlg)) 2496 2491 ncyc = int(result[2]['nfev']/2) … … 2524 2519 if dlg: dlg.Destroy() 2525 2520 yb[xBeg:xFin] = getBackground('',parmDict,bakType,dataType,x[xBeg:xFin],fixback[xBeg:xFin])[0] 2526 # if FitPgm == 'LaueFringe':2527 # yc[xBeg:xFin] = LF.getLauePeakProfile(dataType,parmDict,x[xBeg:xFin],fixback[xBeg:xFin],varyList,bakType)2528 # else:2529 # yc[xBeg:xFin] = getPeakProfile(dataType,parmDict,x[xBeg:xFin],fixback[xBeg:xFin],varyList,bakType)2530 2521 yc[xBeg:xFin] = getPeakProfile(dataType,parmDict,x[xBeg:xFin],fixback[xBeg:xFin],varyList,bakType) 2531 2522 yd[xBeg:xFin] = y[xBeg:xFin]-yc[xBeg:xFin] -
trunk/GSASIIpwdGUI.py
r5264 r5265 835 835 G2frame.OnFileSaveas(event) 836 836 FitPgm = 'LSQ' 837 if data.get('FitPgm',0) == 1:838 FitPgm = 'LaueFringe'837 # if data.get('FitPgm',0) == 1: 838 # FitPgm = 'LaueFringe' 839 839 wx.CallAfter(OnPeakFit,FitPgm) 840 840 … … 845 845 reflGrid.DisableCellEditControl() 846 846 FitPgm = 'LSQ' 847 if data.get('FitPgm',0) == 1:848 FitPgm = 'LaueFringe'847 # if data.get('FitPgm',0) == 1: 848 # FitPgm = 'LaueFringe' 849 849 wx.CallAfter(OnPeakFit,FitPgm,oneCycle=True) 850 850 … … 952 952 wtFactor = Pattern[0]['wtFactor'] 953 953 bxye = GetFileBackground(G2frame,data,background,scale=False) 954 peaks['LaueFringe'] = peaks.get('LaueFringe',{})955 peaks['LaueFringe']['satellites'] = []956 954 overallInfo = [] 957 import LaueFringe as LF 958 lines = peaks['LaueFringe'].get('Show') 959 if 'Laue' in FitPgm: 960 overallInfo = [{'ncell':peaks['LaueFringe']['ncell']}] # add overall info 961 if lines: 962 for i in peaks['peaks']: 963 pks = list(range(-lines,0)) + list(range(1,lines+1)) 964 peaks['LaueFringe']['satellites'].extend( 965 LF.LaueSatellite(i[0],peaks['LaueFringe']['ncell'],pks)) 966 #====================================================================== 967 print('Debug: reload G2pwd') # TODO: remove me 968 import imp 969 imp.reload(G2pwd) 970 imp.reload(G2plt) 971 # TODO: remove ^^^^ 955 # peaks['LaueFringe'] = peaks.get('LaueFringe',{}) 956 # peaks['LaueFringe']['satellites'] = [] 957 # import LaueFringe as LF 958 # lines = peaks['LaueFringe'].get('Show') 959 # if 'Laue' in FitPgm: 960 # overallInfo = [{'ncell':peaks['LaueFringe']['ncell']}] # add overall info 961 # if lines: 962 # for i in peaks['peaks']: 963 # pks = list(range(-lines,0)) + list(range(1,lines+1)) 964 # peaks['LaueFringe']['satellites'].extend( 965 # LF.LaueSatellite(i[0],peaks['LaueFringe']['ncell'],pks)) 966 # #====================================================================== 967 # print('Debug: reload G2pwd') # TODO: remove me 968 # import imp 969 # imp.reload(G2pwd) 970 # imp.reload(G2plt) 971 # # TODO: remove ^^^^ 972 972 #====================================================================== 973 973 if noFit: … … 1142 1142 'recompute & plot the peaks any time a value in the table is edited' 1143 1143 FitPgm = 'LSQ' 1144 if data.get('FitPgm',0) == 1:1145 FitPgm = 'LaueFringe'1144 # if data.get('FitPgm',0) == 1: 1145 # FitPgm = 'LaueFringe' 1146 1146 OnPeakFit(FitPgm,noFit=True) 1147 1147 … … 1234 1234 mainSizer.Add(topSizer,0,wx.EXPAND) 1235 1235 G2G.HorizontalLine(mainSizer,G2frame.dataWindow) 1236 if 'C' in Inst['Type'][0]:1237 topSizer = wx.BoxSizer(wx.HORIZONTAL)1238 topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Fitting mode: '),0,WACV)1239 pkType = G2G.G2ChoiceButton(G2frame.dataWindow,('Powder diffraction','Laue fringes'),1240 indLoc=data,indKey='FitPgm',1241 onChoice=updateMe)1242 topSizer.Add(pkType,0,WACV)1243 if data['FitPgm']:1244 topSizer.Add((15,-1))1245 if 'LaueFringe' not in data:1246 data['LaueFringe'] = {'ncell':20}1247 elif 'ncell' not in data['LaueFringe']:1248 data['LaueFringe']['ncell'] = 201249 siz = G2G.G2SpinWidget(G2frame.dataWindow,data['LaueFringe'] ,'ncell',1250 'Laue ncell',1251 onChange=RefreshPeakGrid,onChangeArgs=[None])1252 topSizer.Add(siz,0,WACV)1253 data['LaueFringe']['Show'] = data['LaueFringe'].get('Show',0)1254 #ch = G2G.G2CheckBox(G2frame.dataWindow,' Show',data['LaueFringe'],'Show',1255 # OnChange=RefreshPeakGrid)1256 topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Show '),0,WACV)1257 ch = G2G.EnumSelector(G2frame.dataWindow,data['LaueFringe'],'Show',1258 ['None','1','2','3','4','5','6'],list(range(7)),1259 OnChange=RefreshPeakGrid)1260 topSizer.Add(ch,0,WACV)1261 topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' satellites'),0,WACV)1262 mainSizer.Add(topSizer)1236 # if 'C' in Inst['Type'][0]: 1237 # topSizer = wx.BoxSizer(wx.HORIZONTAL) 1238 # topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Fitting mode: '),0,WACV) 1239 # pkType = G2G.G2ChoiceButton(G2frame.dataWindow,('Powder diffraction','Laue fringes'), 1240 # indLoc=data,indKey='FitPgm', 1241 # onChoice=updateMe) 1242 # topSizer.Add(pkType,0,WACV) 1243 # if data['FitPgm']: 1244 # topSizer.Add((15,-1)) 1245 # if 'LaueFringe' not in data: 1246 # data['LaueFringe'] = {'ncell':20} 1247 # elif 'ncell' not in data['LaueFringe']: 1248 # data['LaueFringe']['ncell'] = 20 1249 # siz = G2G.G2SpinWidget(G2frame.dataWindow,data['LaueFringe'] ,'ncell', 1250 # 'Laue ncell', 1251 # onChange=RefreshPeakGrid,onChangeArgs=[None]) 1252 # topSizer.Add(siz,0,WACV) 1253 # data['LaueFringe']['Show'] = data['LaueFringe'].get('Show',0) 1254 # #ch = G2G.G2CheckBox(G2frame.dataWindow,' Show',data['LaueFringe'],'Show', 1255 # # OnChange=RefreshPeakGrid) 1256 # topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Show '),0,WACV) 1257 # ch = G2G.EnumSelector(G2frame.dataWindow,data['LaueFringe'],'Show', 1258 # ['None','1','2','3','4','5','6'],list(range(7)), 1259 # OnChange=RefreshPeakGrid) 1260 # topSizer.Add(ch,0,WACV) 1261 # topSizer.Add(wx.StaticText(G2frame.dataWindow,label=' satellites'),0,WACV) 1262 # mainSizer.Add(topSizer) 1263 1263 mainSizer.Add(reflGrid,0,wx.ALL,10) 1264 1264 G2frame.dataWindow.SetSizer(mainSizer)
Note: See TracChangeset
for help on using the changeset viewer.
