Changeset 997

Timestamp:

Jul 17, 2013 4:11:37 PM (9 years ago)

Author:

vondreele

Message:

implement export of hkl files extracted from powder data

Location:

trunk

Files:

• GSASII.py (modified) (2 diffs)
• GSASIIpwd.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (1 diff)

trunk/GSASII.py

@@ -1068 +1068 @@
             text='Export HKLs...')
         self.ExportHKL.append(item)
-        item.Enable(False)
         self.Bind(wx.EVT_MENU, self.OnExportHKL, id=item.GetId())
 
@@ -2139 +2138 @@
         
     def OnExportHKL(self,event):
-        event.Skip()
+        dlg = wx.FileDialog(self, 'Choose output reflection list file name', '.', '', 
+            '(*.*)|*.*',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT|wx.CHANGE_DIR)
+        try:
+            if dlg.ShowModal() == wx.ID_OK:
+                self.peaklistfile = dlg.GetPath()
+                self.peaklistfile = G2IO.FileDlgFixExt(dlg,self.peaklistfile)
+                file = open(self.peaklistfile,'w')                
+                item, cookie = self.PatternTree.GetFirstChild(self.root)
+                while item:
+                    name = self.PatternTree.GetItemText(item)
+                    if 'PWDR' in name:
+                        item2, cookie2 = self.PatternTree.GetFirstChild(item)
+                        while item2:
+                            name2 = self.PatternTree.GetItemText(item2)
+                            if name2 == 'Reflection Lists':
+                                data = self.PatternTree.GetItemPyData(item2)
+                                phases = data.keys()
+                                for phase in phases:
+                                    peaks = data[phase]
+                                    file.write("%s %s %s \n" % (name,phase,' Reflection List'))
+                                    file.write('%s \n'%(' h  k  l  m  2-theta wid F**2'))                
+                                    for peak in peaks:
+                                        FWHM = G2pwd.getgamFW(peak[7],peak[6])
+                                        file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.3f \n" % \
+                                            (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[5],FWHM,peak[8]))
+                            item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)                            
+                    item, cookie = self.PatternTree.GetNextChild(self.root, cookie)                            
+                file.close()
+        finally:
+            dlg.Destroy()
         
     def OnExportPDF(self,event):

trunk/GSASIIpwd.py

@@ -443 +443 @@
     sig = lambda Th,U,V,W: 1.17741*math.sqrt(max(0.001,U*tand(Th)**2+V*tand(Th)+W))*math.pi/180.
     gam = lambda Th,X,Y: (X/cosd(Th)+Y*tand(Th))*math.pi/180.
-    gamFW = lambda s,g: math.exp(math.log(s**5+2.69269*s**4*g+2.42843*s**3*g**2+4.47163*s**2*g**3+0.07842*s*g**4+g**5)/5.)
     s = sig(TTh/2.,Inst['U'][1],Inst['V'][1],Inst['W'][1])*100.
     g = gam(TTh/2.,Inst['X'][1],Inst['Y'][1])*100.
-    return gamFW(g,s)    
+    return getgamFW(g,s)
+    
+def getgamFW(g,s):
+    'needs a doc string'
+    gamFW = lambda s,g: math.exp(math.log(s**5+2.69269*s**4*g+2.42843*s**3*g**2+4.47163*s**2*g**3+0.07842*s*g**4+g**5)/5.)
+    return gamFW(g,s)
                 
 def getFCJVoigt(pos,intens,sig,gam,shl,xdata):    

trunk/GSASIIpwdGUI.py

@@ -1981 +1981 @@
             G2plt.PlotPatterns(G2frame)
         
-        
     if G2frame.dataDisplay:
         G2frame.dataFrame.Clear()