Changeset 1782
- Timestamp:
- Apr 8, 2015 11:42:52 AM (8 years ago)
- Location:
- trunk
- Files:
-
- 5 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIpwdGUI.py
r1781 r1782 1343 1343 if 'Source' not in data: data['Source'] = ['CuKa','?'] 1344 1344 choice = ['TiKa','CrKa','FeKa','CoKa','CuKa','MoKa','AgKa'] 1345 lamPick = wx.ComboBox(G2frame.dataDisplay,value=data['Source'][ 0],choices=choice,style=wx.CB_READONLY|wx.CB_DROPDOWN)1345 lamPick = wx.ComboBox(G2frame.dataDisplay,value=data['Source'][1],choices=choice,style=wx.CB_READONLY|wx.CB_DROPDOWN) 1346 1346 lamPick.Bind(wx.EVT_COMBOBOX, OnLamPick) 1347 1347 waveSizer.Add(lamPick,0) … … 2954 2954 for row in rowList: 2955 2955 data[1]['RefList'][row][3+im] *= -1 #toggles mul & -mul 2956 if data[1]['RefList'][row][3+im] < 0: 2957 G2frame.refTable[phaseName].SetCellBackgroundColour(row,3+im,wx.RED) 2958 else: 2959 G2frame.refTable[phaseName].SetCellBackgroundColour(row,3+im,wx.WHITE) 2960 G2frame.refTable[phaseName].ClearSelection() 2956 2961 ShowReflTable(phaseName) 2957 2962 -
trunk/GSASIIstrIO.py
r1781 r1782 2522 2522 2523 2523 elif 'HKLF' in histogram: 2524 print >>pFile,' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections ' \2525 %(Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref'] )2524 print >>pFile,' Final refinement RF, RF^2 = %.2f%%, %.2f%% on %d reflections (%d user rejected)' \ 2525 %(Histogram['Residuals'][pfx+'Rf'],Histogram['Residuals'][pfx+'Rf^2'],Histogram['Residuals'][pfx+'Nref'],Histogram['Residuals'][pfx+'Nrej']) 2526 2526 print >>pFile,' HKLF histogram weight factor = ','%.3f'%(Histogram['wtFactor']) 2527 2527 if pfx+'Scale' in ScalExtSig: -
trunk/GSASIIstrMain.py
r1772 r1782 92 92 Rvals['Rwp'] = np.sqrt(Rvals['chisq']/Histograms['sumwYo'])*100. #to % 93 93 Rvals['GOF'] = np.sqrt(Rvals['chisq']/(Histograms['Nobs']-len(varyList))) 94 print >>printFile,' Number of function calls:',result[2]['nfev'],' Number of observations: ',Histograms['Nobs'],' Number of parameters: ',len(varyList) 94 print >>printFile,' Number of function calls:',result[2]['nfev'], \ 95 ' Number of observations: ',Histograms['Nobs'],' User rejected: ',Histograms['Nrej'], \ 96 ' Number of parameters: ',len(varyList) 95 97 print >>printFile,' Refinement time = %8.3fs, %8.3fs/cycle, for %d cycles'%(runtime,runtime/ncyc,ncyc) 96 98 print >>printFile,' wR = %7.2f%%, chi**2 = %12.6g, reduced chi**2 = %6.2f'%(Rvals['Rwp'],Rvals['chisq'],Rvals['GOF']**2) -
trunk/GSASIIstrMath.py
r1781 r1782 2618 2618 SumwYo = 0 2619 2619 Nobs = 0 2620 Nrej = 0 2620 2621 ApplyRBModels(parmDict,Phases,rigidbodyDict) 2621 2622 histoList = Histograms.keys() … … 2697 2698 sumdF2 = 0 2698 2699 nobs = 0 2700 nrej = 0 2699 2701 if calcControls['F**2']: 2700 2702 for i,ref in enumerate(refDict['RefList']): … … 2713 2715 df[i] = -w*(ref[5+im]-ref[7+im]) 2714 2716 sumwYo += (w*ref[5+im])**2 2717 else: 2718 nrej += 1 2715 2719 else: 2716 2720 for i,ref in enumerate(refDict['RefList']): … … 2730 2734 df[i] = -w*(Fo-Fc) 2731 2735 sumwYo += (w*Fo)**2 2736 else: 2737 nrej += 1 2732 2738 Histogram['Residuals']['Nobs'] = nobs 2733 2739 Histogram['Residuals']['sumwYo'] = sumwYo … … 2737 2743 Histogram['Residuals'][phfx+'Rf^2'] = 100.*sumdF2/sumFo2 2738 2744 Histogram['Residuals'][phfx+'Nref'] = nobs 2745 Histogram['Residuals'][phfx+'Nrej'] = nrej 2739 2746 Nobs += nobs 2747 Nrej += nrej 2740 2748 if dlg: 2741 2749 dlg.Update(Histogram['Residuals']['wR'],newmsg='For histogram %d Rw=%8.3f%s'%(hId,Histogram['Residuals']['wR'],'%'))[0] … … 2744 2752 Histograms['sumwYo'] = SumwYo 2745 2753 Histograms['Nobs'] = Nobs 2754 Histograms['Nrej'] = Nrej 2746 2755 Rw = min(100.,np.sqrt(np.sum(M**2)/SumwYo)*100.) 2747 2756 if dlg: -
trunk/exports/G2export_CIF.py
r1659 r1782 1207 1207 refcount = len(histblk['Data']['RefList']) 1208 1208 for ref in histblk['Data']['RefList']: 1209 if ref[3] < 0: #skip user rejected reflections (mul < 0) 1210 continue 1209 1211 s = " " 1210 1212 if hklmin is None:
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