Changeset 1784
- Timestamp:
- Apr 9, 2015 11:40:32 AM (8 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIgrid.py
r1781 r1784 144 144 ] = [wx.NewId() for item in range(12)] 145 145 146 [ wxID_SELECTPHASE,wxID_PWDHKLPLOT,wxID_PWD3DHKLPLOT,wxID_REJECTHKL, 147 ] = [wx.NewId() for item in range( 4)]146 [ wxID_SELECTPHASE,wxID_PWDHKLPLOT,wxID_PWD3DHKLPLOT,wxID_REJECTHKL,wxID_CLEARREJECT, 147 ] = [wx.NewId() for item in range(5)] 148 148 149 149 [ wxID_PDFCOPYCONTROLS, wxID_PDFSAVECONTROLS, wxID_PDFLOADCONTROLS, … … 1485 1485 self.ReflEdit.Append(id=wxID_PWD3DHKLPLOT,kind=wx.ITEM_NORMAL,text='Plot 3D HKLs', 1486 1486 help='Plot HKLs from powder pattern in 3D') 1487 self.RejectHKL = self.ReflEdit.Append(id=wxID_REJECTHKL,kind=wx.ITEM_NORMAL,text='Reject selected HKL', 1488 help='Reject selected HKL; make mul < 0') 1487 self.RejectHKL = self.ReflEdit.Append(id=wxID_REJECTHKL,kind=wx.ITEM_NORMAL,text='Reject HKL toggle', 1488 help='Reject selected HKL toggle; make mul *= -1') 1489 self.ClearReject = self.ReflEdit.Append(id=wxID_CLEARREJECT,kind=wx.ITEM_NORMAL,text='Clear rejects', 1490 help='Clear all rejected HKLs') 1489 1491 self.PostfillDataMenu() 1490 1492 … … 2259 2261 data['max cyc'] = 3 2260 2262 if 'F**2' not in data: 2261 data['F**2'] = True2263 data['F**2'] = False 2262 2264 data['minF/sig'] = 0 2263 2265 if 'Author' not in data: … … 2280 2282 2281 2283 def OnSelectData(event): 2282 choices = GetPatternTreeDataNames(G2frame,['PWDR', ])2284 choices = GetPatternTreeDataNames(G2frame,['PWDR','HKLF',]) 2283 2285 sel = [] 2284 2286 try: … … 2315 2317 SeqData = data.get('Seq Data',[]) 2316 2318 if not SeqData: 2317 lbl = ' (no powderdata selected)'2319 lbl = ' (no data selected)' 2318 2320 else: 2319 2321 lbl = ' ('+str(len(SeqData))+' dataset(s) selected)' -
trunk/GSASIIpwdGUI.py
r1783 r1784 2963 2963 ShowReflTable(phaseName) 2964 2964 2965 def OnClearReject(event): 2966 phaseName = G2frame.RefList 2967 pId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Phases') 2968 phaseId = G2gd.GetPatternTreeItemId(G2frame,pId,phaseName) 2969 General = G2frame.PatternTree.GetItemPyData(phaseId)['General'] 2970 im = General.get('Super',0) 2971 for row in range(G2frame.refTable[phaseName].GetNumberRows()): 2972 if data[1]['RefList'][row][3+im] < 0: 2973 data[1]['RefList'][row][3+im] *= -1 #toggles mul & -mul 2974 G2frame.refTable[phaseName].SetCellBackgroundColour(row,3+im,wx.WHITE) 2975 UpdateReflectionGrid(G2frame,data,True,Name) 2976 2965 2977 def MakeReflectionTable(phaseName): 2966 2978 '''Returns a wx.grid table (G2gd.Table) containing a list of all reflections … … 3115 3127 G2frame.Bind(wx.EVT_MENU, OnPlot3DHKL, id=G2gd.wxID_PWD3DHKLPLOT) 3116 3128 G2frame.Bind(wx.EVT_MENU,OnRejectHKL, id=G2gd.wxID_REJECTHKL) 3129 G2frame.Bind(wx.EVT_MENU,OnClearReject, id=G2gd.wxID_CLEARREJECT) 3117 3130 G2frame.dataFrame.SelectPhase.Enable(False) 3118 3131 else: … … 3124 3137 G2frame.Bind(wx.EVT_MENU, OnPlot3DHKL, id=G2gd.wxID_PWD3DHKLPLOT) 3125 3138 G2frame.dataFrame.RejectHKL.Enable(False) 3139 G2frame.dataFrame.ClearReject.Enable(False) 3126 3140 G2frame.dataFrame.SelectPhase.Enable(False) 3127 3141 -
trunk/GSASIIstrMath.py
r1782 r1784 2703 2703 if ref[6+im] > 0: 2704 2704 ref[11+im] = SCExtinction(ref,im,phfx,hfx,pfx,calcControls,parmDict,varylist)[0] 2705 w = 1.0/ref[6+im] 2705 w = 1.0/ref[6+im] # 1/sig(F^2) 2706 2706 ref[7+im] = parmDict[phfx+'Scale']*ref[9+im]*ref[11+im] #correct Fc^2 for extinction 2707 2707 ref[8+im] = ref[5+im]/(parmDict[phfx+'Scale']*ref[11+im]) … … 2714 2714 nobs += 1 2715 2715 df[i] = -w*(ref[5+im]-ref[7+im]) 2716 sumwYo += (w*ref[5+im])**2 2716 sumwYo += (w*ref[5+im])**2 #w*Fo^2 2717 2717 else: 2718 2718 nrej += 1 … … 2725 2725 Fo = np.sqrt(ref[5+im]) 2726 2726 Fc = np.sqrt(ref[7+im]) 2727 w = 2.0* Fo/ref[6+im]2727 w = 2.0*(Fo/ref[6+im])**2 # 1/sig(F)? 2728 2728 if w*Fo >= calcControls['minF/sig'] and ref[3+im] > 0: #min cutoff & user rejection 2729 2729 sumFo += Fo … … 2739 2739 Histogram['Residuals']['sumwYo'] = sumwYo 2740 2740 SumwYo += sumwYo 2741 Histogram['Residuals']['wR'] = min(100.,np.sqrt(np.sum(df**2)/ Histogram['Residuals']['sumwYo'])*100.)2741 Histogram['Residuals']['wR'] = min(100.,np.sqrt(np.sum(df**2)/sumwYo)*100.) 2742 2742 Histogram['Residuals'][phfx+'Rf'] = 100.*sumdF/sumFo 2743 2743 Histogram['Residuals'][phfx+'Rf^2'] = 100.*sumdF2/sumFo2
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