Changeset 1017

Timestamp:

Aug 6, 2013 9:10:46 PM (8 years ago)

Author:

vondreele

Message:

implement excluded regions - 1st attempt

Location:

trunk

Files:

• GSASIIgrid.py (modified) (2 diffs)
• GSASIIplot.py (modified) (11 diffs)
• GSASIIpwdGUI.py (modified) (5 diffs)
• GSASIIstrIO.py (modified) (5 diffs)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIIgrid.py

@@ -101 +101 @@
 
 [ wxID_BACKCOPY,wxID_LIMITCOPY,wxID_SAMPLECOPY, wxID_BACKFLAGCOPY, wxID_SAMPLEFLAGCOPY,
-    wxID_SAMPLESAVE, wxID_SAMPLELOAD,
-] = [wx.NewId() for item in range(7)]
+    wxID_SAMPLESAVE, wxID_SAMPLELOAD,wxID_ADDEXCLREGION,
+] = [wx.NewId() for item in range(8)]
 
 [ wxID_INSTPRMRESET,wxID_CHANGEWAVETYPE,wxID_INSTCOPY, wxID_INSTFLAGCOPY, wxID_INSTLOAD,
@@ -1666 +1666 @@
         self.PrefillDataMenu(self.LimitMenu,helpType='Limits')
         self.LimitEdit = wx.Menu(title='')
-        self.LimitMenu.Append(menu=self.LimitEdit, title='File')
+        self.LimitMenu.Append(menu=self.LimitEdit, title='Edit')
         self.LimitEdit.Append(id=wxID_LIMITCOPY, kind=wx.ITEM_NORMAL,text='Copy',
             help='Copy limits to other histograms')
+        self.LimitEdit.Append(id=wxID_ADDEXCLREGION, kind=wx.ITEM_NORMAL,text='Add exclude',
+            help='Add excluded region - select a point on plot; drag to adjust')            
         self.PostfillDataMenu()
             

trunk/GSASIIplot.py

@@ -398 +398 @@
 #            wx.CallAfter(OnPlotKeyPress,event)
 #                        
+    global exclLines
     def OnPlotKeyPress(event):
         newPlot = False
@@ -573 +574 @@
                     if G2frame.qPlot:                              #qplot - convert back to 2-theta
                         xy[0] = 2.0*asind(xy[0]*wave/(4*math.pi))
-                if mouse.button==1:
-                    data[1][0] = min(xy[0],data[1][1])
-                if mouse.button==3:
-                    data[1][1] = max(xy[0],data[1][0])
+                if G2frame.ifGetExclude:
+                    excl = [0,0]
+                    excl[0] = max(data[1][0],min(xy[0],data[1][1]))
+                    excl[1] = excl[0]+0.1
+                    data.append(excl)
+                    G2frame.ifGetExclude = False
+                else:
+                    if mouse.button==1:
+                        data[1][0] = min(xy[0],data[1][1])
+                    if mouse.button==3:
+                        data[1][1] = max(xy[0],data[1][0])
                 G2frame.PatternTree.SetItemPyData(LimitId,data)
                 G2pdG.UpdateLimitsGrid(G2frame,data)
-                PlotPatterns(G2frame)
+                wx.CallAfter(PlotPatterns,G2frame)
             else:                                                   #picked a limit line
                 G2frame.itemPicked = pick
@@ -602 +610 @@
 #            print G2frame.itemPicked.get_xdata()
             lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
-            if  lineNo in [0,1]:
+            if  lineNo in [0,1] or lineNo in exclLines:
                 LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
                 data = G2frame.PatternTree.GetItemPyData(LimitId)
+                id = lineNo/2+1
+                id2 = lineNo%2
                 if G2frame.qPlot:
                     if 'C' in Parms['Type'][0]:
-                        data[1][lineNo] = 2.0*asind(wave*xpos/(4*math.pi))
+                        data[id][id2] = 2.0*asind(wave*xpos/(4*math.pi))
                     else:
-                        data[1][lineNo] = 2*math.pi*Parms['difC'][1]/xpos
+                        data[id][id2] = 2*math.pi*Parms['difC'][1]/xpos
                 else:
-                    data[1][lineNo] = xpos
+                    data[id][id2] = xpos
                 G2frame.PatternTree.SetItemPyData(LimitId,data)
                 if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
@@ -618 +628 @@
                 PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
                 data = G2frame.PatternTree.GetItemPyData(PeakId)
-#                print 'peaks',xpos
                 if event.button == 3:
                     del data[lineNo-2]
@@ -679 +688 @@
     colors=['b','g','r','c','m','k']
     Lines = []
+    exclLines = []
     if G2frame.SinglePlot:
         Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
@@ -748 +758 @@
         ifpicked = False
         LimitId = 0
-        xye = np.array(Pattern[1])
+        xye = ma.array(Pattern[1])
         if PickId:
             ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
             LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
+            limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
+            excls = limits[2:]
+            for excl in excls:
+                xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
         if G2frame.qPlot:
             Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
@@ -771 +785 @@
                     limits = 2*np.pi*difC/limits
             Lines.append(Plot.axvline(limits[1][0],color='g',dashes=(5,5),picker=3.))    
-            Lines.append(Plot.axvline(limits[1][1],color='r',dashes=(5,5),picker=3.))                    
+            Lines.append(Plot.axvline(limits[1][1],color='r',dashes=(5,5),picker=3.))
+            for i,item in enumerate(limits[2:]):
+                Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))    
+                Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
+                exclLines += [2*i+2,2*i+3]
         if G2frame.Contour:
             
@@ -782 +800 @@
         else:
             X += G2frame.Offset[1]*.005*N
+            Xum = ma.getdata(X)
             if ifpicked:
                 Z = xye[3]+offset*N
@@ -801 +820 @@
                 else:
                     if G2frame.SubBack:
-                        Plot.plot(X,Y-W,colors[N%6]+'+',picker=3.,clip_on=False)
+                        Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=3.,clip_on=False)
                         Plot.plot(X,Z-W,colors[(N+1)%6],picker=False)
                     else:
-                        Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
+                        Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False)
                         Plot.plot(X,Z,colors[(N+1)%6],picker=False)
                     Plot.plot(X,W,colors[(N+2)%6],picker=False)
@@ -1017 +1036 @@
             else:
                 G2frame.Legend = True
-            
-            
         PlotISFG(G2frame,newPlot=newPlot,type=type)
         
@@ -1287 +1304 @@
     limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
     if limitID:
-        limits = G2frame.PatternTree.GetItemPyData(limitID)
+        limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
     else:
         return

trunk/GSASIIpwdGUI.py

@@ -611 +611 @@
     '''respond to selection of PWDR Limits data tree item.
     '''
-    #Add excluded regions here
     if G2frame.dataDisplay:
         G2frame.dataFrame.Clear()
         
+    def KeyEditPeakGrid(event):
+        row = G2frame.dataDisplay.GetSelectedRows()[0]
+        if row > 1: #can't delete limits!
+            G2frame.dataDisplay.ClearSelection()
+            if event.GetKeyCode() == wx.WXK_DELETE:
+                G2frame.dataDisplay.ClearGrid()
+                del(data[row])
+                wx.CallAfter(UpdateLimitsGrid,G2frame,data)
+                G2plt.PlotPatterns(G2frame)
+                        
     def RefreshLimitsGrid(event):
         event.StopPropagation()
@@ -622 +631 @@
         new[0] = max(old[0],new[0])
         new[1] = max(new[0],min(old[1],new[1]))
-        data = [old,new]
+        if len(data) > 2:
+            excl = data[2:]
+            for item in excl:
+                item[0] = max(old[0],item[0])
+                item[1] = max(item[0],min(old[1],item[1]))
+        data = [old,new]+excl
+        G2frame.LimitsTable.SetData(data)
         G2plt.PlotPatterns(G2frame)
         
@@ -644 +659 @@
         finally:
             dlg.Destroy()
+            
+    def OnAddExcl(event):
+        G2frame.ifGetExclude = True
+        print 'Add excluded region'
         
     G2frame.LimitsTable = []
     colLabels = ['Tmin','Tmax']
     rowLabels = ['original','changed']
+    for i in range(len(data)-2):
+        rowLabels.append('exclude')
     Types = 2*[wg.GRID_VALUE_FLOAT+':10,3',]
     G2frame.LimitsTable = G2gd.Table(data,rowLabels=rowLabels,colLabels=colLabels,types=Types)
@@ -655 +676 @@
         Status = G2frame.dataFrame.CreateStatusBar()
     G2frame.Bind(wx.EVT_MENU,OnLimitCopy,id=G2gd.wxID_LIMITCOPY)
+    G2frame.Bind(wx.EVT_MENU,OnAddExcl,id=G2gd.wxID_ADDEXCLREGION)    
     G2frame.dataDisplay = G2gd.GSGrid(parent=G2frame.dataFrame)
     G2frame.dataDisplay.SetTable(G2frame.LimitsTable, True)
     G2frame.dataDisplay.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshLimitsGrid)                
+    G2frame.dataDisplay.Bind(wx.EVT_KEY_DOWN, KeyEditPeakGrid)
     G2frame.dataDisplay.SetMargins(0,0)
     G2frame.dataDisplay.AutoSizeColumns(False)
-    G2frame.dataFrame.setSizePosLeft([230,160])
+    G2frame.dataFrame.setSizePosLeft([230,260])
     
 ################################################################################
@@ -2039 +2062 @@
     powName = 'PWDR'+dataFile[4:]
     powId = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, powName)
-    fullLimits,limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,powId, 'Limits'))
+    fullLimits,limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,powId, 'Limits'))[:2]
     inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,powId, 'Instrument Parameters'))[0]
     if 'Lam' in inst:

trunk/GSASIIstrIO.py

@@ -283 +283 @@
                 except ValueError:
                     PWDRdata['wtFactor'] = 1.0          #patch
-                PWDRdata['Data'] = datum[1][1]          #powder data arrays
-                PWDRdata[data[2][0]] = data[2][1]       #Limits
+                PWDRdata['Data'] = ma.array(datum[1][1])          #masked powder data arrays
+                PWDRdata[data[2][0]] = data[2][1]       #Limits & excluded regions (if any)
                 PWDRdata[data[3][0]] = data[3][1]       #Background
                 PWDRdata[data[4][0]] = data[4][1]       #Instrument parameters
@@ -440 +440 @@
             histogram = Histograms[datum[0]]
 #            print 'found ',datum[0]
-            data[0][1][1] = histogram['Data']
+            data[0][1][1] = list(histogram['Data'])
             for datus in data[1:]:
 #                print '    read: ',datus[0]
@@ -474 +474 @@
         try:
             histogram = Histograms[datum[0]]
-            data[0][1][1] = histogram['Data']
+            data[0][1][1] = list(histogram['Data'])
             for datus in data[1:]:
                 if datus[0] in ['Background','Instrument Parameters','Sample Parameters','Reflection Lists']:
@@ -2272 +2272 @@
             controlDict[pfx+'wtFactor'] = Histogram['wtFactor']
             controlDict[pfx+'Limits'] = Histogram['Limits'][1]
+            controlDict[pfx+'Exclude'] = Histogram['Limits'][2:]
+            for excl in controlDict[pfx+'Exclude']:
+                Histogram['Data'][0] = ma.masked_inside(Histogram['Data'][0],excl[0],excl[1])
             
             Background = Histogram['Background']
@@ -2303 +2306 @@
                 Limits = controlDict[pfx+'Limits']
                 print >>pFile,' Instrument type: ',Sample['Type']
-                print >>pFile,' Histogram limits: %8.2f%s to %8.2f%s'%(Limits[0],units,Limits[1],units)     
+                print >>pFile,' Histogram limits: %8.2f%s to %8.2f%s'%(Limits[0],units,Limits[1],units)
+                if len(controlDict[pfx+'Exclude']):
+                    excls = controlDict[pfx+'Exclude']
+                    for excl in excls:
+                        print >>pFile,' Excluded region:  %8.2f%s to %8.2f%s'%(excl[0],units,excl[1],units)    
                 PrintSampleParms(Sample)
                 PrintInstParms(Inst)

trunk/GSASIIstrMath.py

@@ -1740 +1740 @@
             dMdvh = getPowderProfileDerv(parmDict,x[xB:xF],
                 varylist,Histogram,Phases,rigidbodyDict,calcControls,pawleyLookup)
-            Wt = np.sqrt(W[xB:xF])[np.newaxis,:]
+            Wt = ma.sqrt(W[xB:xF])[np.newaxis,:]
             Dy = dy[xB:xF][np.newaxis,:]
             dMdvh *= Wt
@@ -1878 +1878 @@
             xB = np.searchsorted(x,Limits[0])
             xF = np.searchsorted(x,Limits[1])
-            Histogram['Nobs'] = xF-xB
+            Histogram['Nobs'] = ma.count(x[xB:xF])
             Nobs += Histogram['Nobs']
-            Histogram['sumwYo'] = np.sum(W[xB:xF]*y[xB:xF]**2)
+            Histogram['sumwYo'] = ma.sum(W[xB:xF]*y[xB:xF]**2)
             SumwYo += Histogram['sumwYo']
             yc[xB:xF],yb[xB:xF] = getPowderProfile(parmDict,x[xB:xF],
@@ -1886 +1886 @@
             yc[xB:xF] += yb[xB:xF]
             yd[xB:xF] = y[xB:xF]-yc[xB:xF]
-            Histogram['sumwYd'] = np.sum(np.sqrt(W[xB:xF])*(yd[xB:xF]))
-            wdy = -np.sqrt(W[xB:xF])*(yd[xB:xF])
-            Histogram['wR'] = min(100.,np.sqrt(np.sum(wdy**2)/Histogram['sumwYo'])*100.)
+            Histogram['sumwYd'] = ma.sum(np.sqrt(W[xB:xF])*(yd[xB:xF]))
+            wdy = -ma.sqrt(W[xB:xF])*(yd[xB:xF])
+            Histogram['wR'] = min(100.,ma.sqrt(ma.sum(wdy**2)/Histogram['sumwYo'])*100.)
             if dlg:
                 dlg.Update(Histogram['wR'],newmsg='For histogram %d Rw=%8.3f%s'%(hId,Histogram['wR'],'%'))[0]