Changeset 3712

Timestamp:

Oct 30, 2018 8:50:07 AM (5 years ago)

Author:

vondreele

Message:

add new configuration item: PDF_Rmax maximum radius for G(r) calculations; rarely changed by user
Change PDF GUI Rmax to be for the max r for G(r) plot - no longer r max for calculation
This speeds up optimization
Fix problems with PDF peak table - principally the rowlabels needed to be str not int - crashed wx 4.0 & gave bizarre effects in wx 3.

Location:

trunk

Files:

• GSASIIplot.py (modified) (3 diffs)
• GSASIIpwd.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (6 diffs)
• config_example.py (modified) (1 diff)

trunk/GSASIIplot.py

@@ -4104 +4104 @@
             del Peaks['Peaks'][lineNo-2]
         G2frame.itemPicked = None
-        G2pdG.UpdatePDFPeaks(G2frame,Peaks,data)
-        PlotISFG(G2frame,data,peaks=Peaks,newPlot=False)
+        wx.CallAfter(G2pdG.UpdatePDFPeaks,G2frame,Peaks,data)
+        wx.CallAfter(PlotISFG,G2frame,data,peaks=Peaks,newPlot=False)
 
     # PlotISFG continues here
@@ -4172 +4172 @@
         Plot.set_xlabel(r'r,$\AA$',fontsize=14)
         Plot.set_ylabel(r'G(r), $\AA^{-2}$',fontsize=14)
+        if lim is not None:
+            lim[0] = list([lim[0][0],data['Rmax']])
+            Plot.set_xlim(lim[0])
     else:
         Plot.set_xlabel(r'$Q,\AA^{-1}$',fontsize=14)
@@ -4275 +4278 @@
                 Yb = [0.,-10.*np.pi*numbDen]
                 Plot.plot(Xb,Yb,color='k',dashes=(5,5))
+                Plot.set_xlim([0.,PDFdata['Rmax']])
             elif plotType == 'F(Q)':
                 Plot.axhline(0.,color='k')

trunk/GSASIIpwd.py

@@ -373 +373 @@
     xydata['GofR'] = copy.deepcopy(xydata['FofQ'])
     nR = len(xydata['GofR'][1][1])
-    mul = int(round(2.*np.pi*nR/(data.get('Rmax',100.)*qLimits[1])))
+    Rmax = GSASIIpath.GetConfigValue('PDF_Rmax',100.)
+    mul = int(round(2.*np.pi*nR/(Rmax*qLimits[1])))
+#    mul = int(round(2.*np.pi*nR/(data.get('Rmax',100.)*qLimits[1])))
     xydata['GofR'][1][0] = 2.*np.pi*np.linspace(0,nR,nR,endpoint=True)/(mul*qLimits[1])
     xydata['GofR'][1][1] = -dq*np.imag(fft.fft(xydata['FofQ'][1][1],mul*nR)[:nR])

trunk/GSASIIpwdGUI.py

@@ -6507 +6507 @@
         sqBox.Add(resetQ,0,WACV)
         resetQ.Bind(wx.EVT_BUTTON, OnResetQ)
-        sqBox.Add(wx.StaticText(G2frame.dataWindow,label=' Rmax: '),0,WACV)
+        sqBox.Add(wx.StaticText(G2frame.dataWindow,label=' Plot Rmax: '),0,WACV)
         rmax = G2G.ValidatedTxtCtrl(G2frame.dataWindow,data,'Rmax',nDig=(10,1),min=10.,max=200.,
             typeHint=float,OnLeave=AfterChangeNoRefresh,size=wx.Size(50,20))
@@ -6580 +6580 @@
             G2frame.ErrorDialog('Nothing to copy controls to','There must be more than one "PDF" pattern')
             return
-        od = {'label_1':'Only refine flag','value_1':False}
+        od = {'label_1':'Only refine flag','value_1':False,'label_2':'Only Lorch flag','value_2':False}
         dlg = G2G.G2MultiChoiceDialog(G2frame,'Copy PDF controls','Copy controls from '+Source+' to:',TextList,extraOpts=od)
         try:
@@ -6590 +6590 @@
                     if od['value_1']:
                         olddata['Sample Bkg.']['Refine'] = data['Sample Bkg.']['Refine']    #only one flag
+                    elif od['value_2']:
+                        olddata['Lorch'] = data['Lorch']    #only one flag                        
                     else:
                         sample = olddata['Sample']
@@ -6689 +6691 @@
             G2plt.PlotISFG(G2frame,data,newPlot=True,plotType='G(R)')
         else:
-            G2plt.PlotISFG(G2frame,data,newPlot=False)
+            G2plt.PlotISFG(G2frame,data,newPlot=True)
         
     def OnComputeAllPDF(event):
@@ -6862 +6864 @@
             peaks['Background'][2] = refbk.GetValue()
         
-        backBox = wx.wx.BoxSizer(wx.HORIZONTAL)
+        backBox = wx.BoxSizer(wx.HORIZONTAL)
         backBox.Add(wx.StaticText(G2frame.dataWindow,label=' Background slope: '),0,WACV)
         slope = G2G.ValidatedTxtCtrl(G2frame.dataWindow,peaks['Background'][1],1,nDig=(10,3),
@@ -6903 +6905 @@
         Types = 3*[wg.GRID_VALUE_FLOAT+':10,3',]+[wg.GRID_VALUE_CHOICE+': ,P,M,S,PM,PS,MS,PMS',]+     \
             2*[wg.GRID_VALUE_STRING,]+[wg.GRID_VALUE_FLOAT+':10,3',]
-        rowLabels = range(len(peaks['Peaks']))
+        rowLabels = [str(i) for i in range(len(peaks['Peaks']))]
         peakTable = G2G.Table(peaks['Peaks'],rowLabels=rowLabels,colLabels=colLabels,types=Types)
         PDFPeaks = G2G.GSGrid(G2frame.dataWindow)
-        PDFPeaks.SetTable(peakTable,False)
-        PDFPeaks.SetMargins(0,0)
-        PDFPeaks.SetRowLabelSize(40)
+        PDFPeaks.SetTable(peakTable,True)
         PDFPeaks.AutoSizeColumns(False)
         PDFPeaks.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, PeaksRefine)

trunk/config_example.py

@@ -193 +193 @@
 line colors in order of obs., calc., back., diff., color5 & color6 separated by spaces; 6 items required.
 '''
+
+PDF_Rmax = 100.
+'''Maximum radius for G(r) calculations: range is from 10-200A; default is 100A
+'''