Changeset 447

Timestamp:

Dec 20, 2011 11:46:45 AM (12 years ago)

Author:

vondreele

Message:

Add another variation on background - individual peaks (not finished)
fix image calibration problem

Location:

trunk

Files:

• GSASIIimage.py (modified) (1 diff)
• GSASIIpwd.py (modified) (4 diffs)
• GSASIIpwdGUI.py (modified) (4 diffs)

trunk/GSASIIimage.py

@@ -205 +205 @@
         xpix += Zmax%w2-w
         ypix += Zmax/w2-w
-        return xpix,ypix,np.ravel(Z)[Zmax],np.ravel(Z)[Zmin]
+        return xpix,ypix,np.ravel(Z)[Zmax],max(0.0001,np.ravel(Z)[Zmin])   #avoid neg/zero minimum
     else:
         return 0,0,0,0      

trunk/GSASIIpwd.py

@@ -953 +953 @@
         backVals = Background[0][3:]
         backNames = ['Back:'+str(i) for i in range(len(backVals))]
-        Debye = Background[1]
+        Debye = Background[1]           #also has background peaks stuff
         backDict = dict(zip(backNames,backVals))
         backVary = []
         if bakFlag:
             backVary = backNames
+
         backDict['nDebye'] = Debye['nDebye']
         debyeDict = {}
@@ -970 +971 @@
                 debyeVary.append(item[0])
         backDict.update(debyeDict)
-        backVary += debyeVary    
+        backVary += debyeVary 
+   
+        peaksDict = {}
+        peaksList = []
+        for i in range(Debye['nPeaks']):
+            peaksNames = ['BkPkpos:'+str(i),'BkPkint:'+str(i),'BkPksig:'+str(i),'BkPkgam:'+str(i)]
+            peaksDict.update(dict(zip(peaksNames,Debye['peaksList'][i][::2])))
+            peaksList += zip(peaksNames,Debye['peaksList'][i][1::2])
+        peaksVary = []
+        for item in peaksList:
+            if item[1]:
+                peaksVary.append(item[0])
+        backDict.update(peaksDict)
+        backVary += peaksVary    
         return bakType,backDict,backVary            
         
@@ -989 +1003 @@
                     val = parmList[name+str(iDb)]
                     Background[1]['debyeTerms'][iDb][2*i] = val
+                iDb += 1
+            except KeyError:
+                break
+        iDb = 0
+        while True:
+            names = ['BkPkpos:','BkPkint:','BkPksig:','BkPkgam:']
+            try:
+                for i,name in enumerate(names):
+                    val = parmList[name+str(iDb)]
+                    Background[1]['peaksList'][iDb][2*i] = val
                 iDb += 1
             except KeyError:
@@ -1020 +1044 @@
                     ip = parms.index(parm)
                     ptstr += ptfmt%(Background[1]['debyeTerms'][int(id)][2*ip])
+            print names
+            print ptstr
+            print sigstr
+        if Background[1]['nPeaks']:
+            parms = ['BkPkpos','BkPkint','BkPksig','BkPkgam']
+            print 'Peaks in background coefficients'
+            ptfmt = "%12.5f"
+            names =   'names :'
+            ptstr =  'values:'
+            sigstr = 'esds  :'
+            for item in sigDict:
+                if 'BkPk' in item:
+                    names += '%12s'%(item)
+                    sigstr += ptfmt%(sigDict[item])
+                    parm,id = item.split(':')
+                    ip = parms.index(parm)
+                    ptstr += ptfmt%(Background[1]['peaksList'][int(id)][2*ip])
             print names
             print ptstr

trunk/GSASIIpwdGUI.py

@@ -257 +257 @@
         
 def UpdateBackground(self,data):
-    if len(data) < 2:       #add Debye diffuse scattering here
-        data.append({'nDebye':0,'debyeTerms':[]})
+    if len(data) < 2:       #add Debye diffuse & peaks scattering here
+        data.append({'nDebye':0,'debyeTerms':[],'nPeaks':0,'peaksList':[]})
+    if 'nPeaks' not in data[1]:
+        data[1].update({'nPeaks':0,'peaksList':[]})
     ValObj = {}
             
@@ -374 +376 @@
                         elif key == 78:  #'N'
                             for row in range(debyeGrid.GetNumberRows()): data[1]['debyeTerms'][row][col]=False
+
         
         debSizer = wx.BoxSizer(wx.VERTICAL)
@@ -399 +402 @@
             debyeGrid.AutoSizeColumns(False)
             debSizer.Add(debyeGrid)        
-        return debSizer      
+        return debSizer
+      
+    def PeaksSizer():
+
+        def OnPeaks(event):
+            data[1]['nPeaks'] = int(peaks.GetValue())
+            M = len(data[1]['peaksList'])
+            N = data[1]['nPeaks']
+            if N > M:       #add terms
+                for i in range(M,N): 
+                    data[1]['peaksList'].append([1.0,False,1.0,False,0.10,False,0.10,False])
+            elif N < M:     #delete terms
+                for i in range(N,M):
+                    del(data[1]['peaksList'][-1])
+            UpdateBackground(self,data)
+
+        def KeyEditPeakGrid(event):
+            colList = peaksGrid.GetSelectedCols()
+            if event.GetKeyCode() == wx.WXK_RETURN:
+                event.Skip(True)
+            elif event.GetKeyCode() == wx.WXK_CONTROL:
+                event.Skip(True)
+            elif event.GetKeyCode() == wx.WXK_SHIFT:
+                event.Skip(True)
+            elif colList:
+                peaksGrid.ClearSelection()
+                key = event.GetKeyCode()
+                for col in colList:
+                    if peaksTable.GetTypeName(0,col) == wg.GRID_VALUE_BOOL:
+                        if key == 89: #'Y'
+                            for row in range(peaksGrid.GetNumberRows()): data[1]['peaksList'][row][col]=True
+                        elif key == 78:  #'N'
+                            for row in range(peaksGrid.GetNumberRows()): data[1]['peaksList'][row][col]=False
+
+        peaksSizer = wx.BoxSizer(wx.VERTICAL)
+        topSizer = wx.BoxSizer(wx.HORIZONTAL)
+        topSizer.Add(wx.StaticText(self.dataDisplay,-1,' Peaks in background: '),0,wx.ALIGN_CENTER_VERTICAL)
+        topSizer.Add(wx.StaticText(self.dataDisplay,-1,' No. peaks: '),0,wx.ALIGN_CENTER_VERTICAL)
+        peaks = wx.ComboBox(self.dataDisplay,-1,value=str(data[1]['nPeaks']),choices=[str(i) for i in range(12)],
+            style=wx.CB_READONLY|wx.CB_DROPDOWN)
+        peaks.Bind(wx.EVT_COMBOBOX,OnPeaks)
+        topSizer.Add(peaks,0,wx.ALIGN_CENTER_VERTICAL)
+        topSizer.Add((5,0),0)
+        peaksSizer.Add(topSizer)
+        if data[1]['nPeaks']:
+            peaksSizer.Add(wx.StaticText(self.dataDisplay,-1,' Peak list:'),0,wx.ALIGN_CENTER_VERTICAL)       
+            rowLabels = []
+            for i in range(len(data[1]['peaksList'])): rowLabels.append(str(i))
+            colLabels = ['pos','refine','int','refine','sig','refine','gam','refine']
+            Types = [wg.GRID_VALUE_FLOAT+':10,2',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,3',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,3',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL]
+            peaksTable = G2gd.Table(data[1]['peaksList'],rowLabels=rowLabels,colLabels=colLabels,types=Types)
+            peaksGrid = G2gd.GSGrid(parent=self.dataDisplay)
+            peaksGrid.SetTable(peaksTable, True)
+            peaksGrid.Bind(wx.EVT_KEY_DOWN, KeyEditPeakGrid)
+            peaksGrid.AutoSizeColumns(False)
+            peaksSizer.Add(peaksGrid)        
+        return peaksSizer
                 
     if self.dataDisplay:
@@ -415 +477 @@
     mainSizer.Add((0,5),0)
     mainSizer.Add(DebyeSizer())
+    mainSizer.Add((0,5),0)
+    mainSizer.Add(PeaksSizer())
     mainSizer.Layout()    
     self.dataDisplay.SetSizer(mainSizer)