Changeset 2049
 Timestamp:
 Nov 13, 2015 12:10:39 PM (6 years ago)
 Location:
 trunk
 Files:

 2 edited
Legend:
 Unmodified
 Added
 Removed

trunk/GSASIIpwd.py
r2023 r2049 1324 1324 table as well as selected items in the background. 1325 1325 1326 :param str FitPgm: type of fit to perform. At present "LSQ" is the only 1327 option that works 1326 :param str FitPgm: type of fit to perform. At present this is ignored. 1328 1327 :param list Peaks: a list of peaks. Each peak entry is a list with 8 values: 1329 1328 four values followed by a refine flag where the values are: position, intensity, … … 1613 1612 Rvals = {} 1614 1613 badVary = [] 1615 if FitPgm == 'LSQ': 1616 try: 1617 result = so.leastsq(errPeakProfile,values,Dfun=devPeakProfile,full_output=True,ftol=Ftol,col_deriv=True, 1618 args=(x[xBeg:xFin],y[xBeg:xFin],w[xBeg:xFin],dataType,parmDict,varyList,bakType,dlg)) 1619 ncyc = int(result[2]['nfev']/2) 1620 finally: 1621 if dlg: dlg.Destroy() 1622 runtime = time.time()begin 1623 chisq = np.sum(result[2]['fvec']**2) 1624 Values2Dict(parmDict, varyList, result[0]) 1625 Rvals['Rwp'] = np.sqrt(chisq/np.sum(w[xBeg:xFin]*y[xBeg:xFin]**2))*100. #to % 1626 Rvals['GOF'] = chisq/(xFinxBeglen(varyList)) #reduced chi^2 1627 print 'Number of function calls:',result[2]['nfev'],' Number of observations: ',xFinxBeg,' Number of parameters: ',len(varyList) 1628 if ncyc: 1629 print 'fitpeak time = %8.3fs, %8.3fs/cycle'%(runtime,runtime/ncyc) 1630 print 'Rwp = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f'%(Rvals['Rwp'],chisq,Rvals['GOF']) 1631 sig = [0]*len(varyList) 1632 if len(varyList) == 0: break # if nothing was refined 1633 try: 1634 sig = np.sqrt(np.diag(result[1])*Rvals['GOF']) 1635 if np.any(np.isnan(sig)): 1636 print '*** Least squares aborted  some invalid esds possible ***' 1637 break #refinement succeeded  finish up! 1638 except ValueError: #result[1] is None on singular matrix 1639 print '**** Refinement failed  singular matrix ****' 1640 Ipvt = result[2]['ipvt'] 1641 for i,ipvt in enumerate(Ipvt): 1642 if not np.sum(result[2]['fjac'],axis=1)[i]: 1643 print 'Removing parameter: ',varyList[ipvt1] 1644 badVary.append(varyList[ipvt1]) 1645 del(varyList[ipvt1]) 1646 break 1647 else: # nothing removed 1614 result = so.leastsq(errPeakProfile,values,Dfun=devPeakProfile,full_output=True,ftol=Ftol,col_deriv=True, 1615 args=(x[xBeg:xFin],y[xBeg:xFin],w[xBeg:xFin],dataType,parmDict,varyList,bakType,dlg)) 1616 ncyc = int(result[2]['nfev']/2) 1617 runtime = time.time()begin 1618 chisq = np.sum(result[2]['fvec']**2) 1619 Values2Dict(parmDict, varyList, result[0]) 1620 Rvals['Rwp'] = np.sqrt(chisq/np.sum(w[xBeg:xFin]*y[xBeg:xFin]**2))*100. #to % 1621 Rvals['GOF'] = chisq/(xFinxBeglen(varyList)) #reduced chi^2 1622 print 'Number of function calls:',result[2]['nfev'],' Number of observations: ',xFinxBeg,' Number of parameters: ',len(varyList) 1623 if ncyc: 1624 print 'fitpeak time = %8.3fs, %8.3fs/cycle'%(runtime,runtime/ncyc) 1625 print 'Rwp = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f'%(Rvals['Rwp'],chisq,Rvals['GOF']) 1626 sig = [0]*len(varyList) 1627 if len(varyList) == 0: break # if nothing was refined 1628 try: 1629 sig = np.sqrt(np.diag(result[1])*Rvals['GOF']) 1630 if np.any(np.isnan(sig)): 1631 print '*** Least squares aborted  some invalid esds possible ***' 1632 break #refinement succeeded  finish up! 1633 except ValueError: #result[1] is None on singular matrix 1634 print '**** Refinement failed  singular matrix ****' 1635 Ipvt = result[2]['ipvt'] 1636 for i,ipvt in enumerate(Ipvt): 1637 if not np.sum(result[2]['fjac'],axis=1)[i]: 1638 print 'Removing parameter: ',varyList[ipvt1] 1639 badVary.append(varyList[ipvt1]) 1640 del(varyList[ipvt1]) 1648 1641 break 1649 elif FitPgm == 'BFGS': 1650 print 'Other program here' 1651 return {} 1652 1642 else: # nothing removed 1643 break 1644 if dlg: dlg.Destroy() 1653 1645 sigDict = dict(zip(varyList,sig)) 1654 1646 yb[xBeg:xFin] = getBackground('',parmDict,bakType,dataType,x[xBeg:xFin])[0] 
trunk/GSASIIpwdGUI.py
r2024 r2049 424 424 425 425 def OnLSQPeakFit(event): 426 if not G2frame.GSASprojectfile: #force a save of the gpx file so SaveState can w irte in the same directory426 if not G2frame.GSASprojectfile: #force a save of the gpx file so SaveState can write in the same directory 427 427 G2frame.OnFileSaveas(event) 428 428 OnPeakFit('LSQ')
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