Changeset 2519

Timestamp:

Nov 9, 2016 2:48:37 PM (7 years ago)

Author:

vondreele

Message:

bug fix in PDF calculations
add option to suppress G(0) ringing in PDF

Location:

trunk

Files:

• GSASIImapvars.py (modified) (1 diff)
• GSASIIpwd.py (modified) (3 diffs)
• GSASIIpwdGUI.py (modified) (4 diffs)

trunk/GSASIImapvars.py

@@ -1046 +1046 @@
         except KeyError:
             continue
-        parmDict.update(zip(varlist,
-                            np.dot(invmultarr,np.array(valuelist)))
-                        )
+        parmDict.update(zip(varlist,np.dot(invmultarr,np.array(valuelist))))
 
 #======================================================================

trunk/GSASIIpwd.py

@@ -289 +289 @@
     import scipy.fftpack as ft
     Ibeg = np.searchsorted(xydata['Sample'][1][0],limits[0])
-    Ifin = np.searchsorted(xydata['Sample'][1][0],limits[1])
+    Ifin = np.searchsorted(xydata['Sample'][1][0],limits[1])+1
     #subtract backgrounds - if any & use PWDR limits
 #    GSASIIpath.IPyBreak()
@@ -302 +302 @@
             xycontainer += (xydata['Container Bkg.'][1][1][Ibeg:Ifin]+
                 data['Container Bkg.']['Add'])*data['Container Bkg.']['Mult']
-        xydata['IofQ'][1][1] += xycontainer
+        xydata['IofQ'][1][1] += xycontainer[Ibeg:Ifin]
     #get element data & absorption coeff.
     ElList = data['ElList']
@@ -366 +366 @@
     xydata['GofR'] = copy.deepcopy(xydata['FofQ'])
     nR = len(xydata['GofR'][1][1])
-    xydata['GofR'][1][1] = -dq*np.imag(ft.fft(xydata['FofQ'][1][1],4*nR)[:nR])
-    xydata['GofR'][1][0] = 0.5*np.pi*np.linspace(0,nR,nR)/qLimits[1]
+    xydata['GofR'][1][1] = -dq*np.imag(ft.fft(xydata['FofQ'][1][1],8*nR)[:nR])
+    xydata['GofR'][1][0] = 0.25*np.pi*np.linspace(0,nR,nR)/qLimits[1]
+    if data.get('noRing',True):
+        xydata['GofR'][1][1] = np.where(xydata['GofR'][1][0]<0.5,0.,xydata['GofR'][1][1])
     return auxPlot
     

trunk/GSASIIpwdGUI.py

@@ -4647 +4647 @@
     if 'BackRatio' not in data:
         data['BackRatio'] = 0.
+    if 'noRing' not in data:
+        data['noRing'] = False
     
     def FillFileSizer(fileSizer,key):
@@ -4906 +4908 @@
         SQmin.SetValue('%.1f'%(data['QScaleLim'][0]))
         auxPlot = ComputePDF(data)
-        G2plt.PlotISFG(G2frame,newPlot=True)        
+        G2plt.PlotISFG(G2frame,newPlot=True)
+        
+    def OnNoRing(event):
+        data['noRing'] = not data['noRing']
+        auxPlot = ComputePDF(data)
+        G2plt.PlotISFG(G2frame,newPlot=True)
+                
 
     def GetFileList(fileType):
@@ -5167 +5175 @@
     sqBox.Add(lorch,0,WACV)
     sqBox.Add(wx.StaticText(G2frame.dataDisplay,label=' Scaling q-range: '),0,WACV)
-    SQmin = wx.TextCtrl(G2frame.dataDisplay,value='%.1f'%(data['QScaleLim'][0]))
+    SQmin = wx.TextCtrl(G2frame.dataDisplay,value='%.1f'%(data['QScaleLim'][0]),size=wx.Size(50,20))
     SQmin.Bind(wx.EVT_TEXT_ENTER,OnSQmin)        
     SQmin.Bind(wx.EVT_KILL_FOCUS,OnSQmin)    
     sqBox.Add(SQmin,0)
     sqBox.Add(wx.StaticText(G2frame.dataDisplay,label=' to '),0,WACV)
-    SQmax = wx.TextCtrl(G2frame.dataDisplay,value='%.1f'%(data['QScaleLim'][1]))
+    SQmax = wx.TextCtrl(G2frame.dataDisplay,value='%.1f'%(data['QScaleLim'][1]),size=wx.Size(50,20))
     SQmax.Bind(wx.EVT_TEXT_ENTER,OnSQmax)        
     SQmax.Bind(wx.EVT_KILL_FOCUS,OnSQmax)
@@ -5179 +5187 @@
     sqBox.Add(resetQ,0)
     resetQ.Bind(wx.EVT_CHECKBOX, OnResetQ)
-    
+    noRing = wx.CheckBox(parent=G2frame.dataDisplay,label='Suppress G(0) ringing?')
+    noRing.SetValue(data['noRing'])
+    noRing.Bind(wx.EVT_CHECKBOX, OnNoRing)
+    sqBox.Add(noRing,0)
     mainSizer.Add(sqBox,0)
+    #Rmax
 
     mainSizer.Layout()