Changeset 2740

Timestamp:

Mar 4, 2017 5:22:27 PM (6 years ago)

Author:

vondreele

Message:

fix issue with optimizing PDFs without Sample Bkg.
Finish implementing diff PDFs

Location:

trunk

Files:

• GSASIIplot.py (modified) (1 diff)
• GSASIIpwd.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (7 diffs)

trunk/GSASIIplot.py

@@ -2562 +2562 @@
     PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
     numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
-    name = G2frame.PatternTree.GetItemText(PatternId)[4:]
     if G2frame.SinglePlot:
         if 'G(R)' not in data:
             return
         PlotList = [data[plotType],]
+        name = PlotList[0][2]
     else:
         PlotList = []

trunk/GSASIIpwd.py

@@ -368 +368 @@
     nR = len(xydata['GofR'][1][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)/(mul*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(ft.fft(xydata['FofQ'][1][1],mul*nR)[:nR])
     if data.get('noRing',True):

trunk/GSASIIpwdGUI.py

@@ -4630 +4630 @@
         rms = Min(xstart)
         print('  Optimizing corrections to improve G(r) at low r')
-        if data['Sample Bkg.']['Refine']:
+        if data['Sample Bkg.'].get('Refine',False):
 #            data['Flat Bkg'] = 0.
             print('  start: Ruland={:.3f}, Sample Bkg mult={:.3f} (RMS:{:.4f})'.format(
@@ -4637 +4637 @@
             print('  start: Flat Bkg={:.1f}, BackRatio={:.3f}, Ruland={:.3f} (RMS:{:.4f})'.format(
                 data['Flat Bkg'],data['BackRatio'],data['Ruland'],rms))
-    if data['Sample Bkg.']['Refine']:
+    if data['Sample Bkg.'].get('Refine',False):
         res = opt.minimize(Min,xstart,bounds=([0.01,1],[1.2*bakMul,0.8*bakMul]),
                     method='L-BFGS-B',options={'maxiter':maxCycles},tol=0.001)
@@ -4649 +4649 @@
         else:
             msg = 'Not Converged'
-        if data['Sample Bkg.']['Refine']:
+        if data['Sample Bkg.'].get('Refine',False):
             print('  end:   Ruland={:.3f}, Sample Bkg mult={:.3f} (RMS:{:.4f}) *** {} ***\n'.format(
                 data['Ruland'],data['Sample Bkg.']['Mult'],res['fun'],msg))
@@ -4678 +4678 @@
         the min & max values are between 0 and 1. 
         '''
-        if Data['Sample Bkg.']['Refine']:
+        if Data['Sample Bkg.'].get('Refine',False):
             R,S = arg
             Data['Sample Bkg.']['Mult'] = S
@@ -4696 +4696 @@
         '''Get the current ['Flat Bkg','BackRatio','Ruland'] with scaling
         '''
-        if data['Sample Bkg.']['Refine']:
-            return [max(10*data['Ruland'],.05),data['Sample']['Mult']]            
+        if data['Sample Bkg.'].get('Refine',False):
+                return [max(10*data['Ruland'],.05),data['Sample']['Mult']]
         try:
             F = data['Flat Bkg']/BkgMax
@@ -4707 +4707 @@
         scaled, refined values and plot corrected region of G(r) 
         '''
-        if data['Sample Bkg.']['Refine']:
+        if data['Sample Bkg.'].get('Refine',False):
             R,S = arg
             data['Sample Bkg.']['Mult'] = S
@@ -5083 +5083 @@
             data['diffGRname'] = grName.GetValue()
             if data['diffGRname']:
+                data['delt-G(R)'] = copy.deepcopy(data['G(R)'])
                 id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,data['diffGRname'])
                 pId = G2gd.GetPatternTreeItemId(G2frame,id,'PDF Controls')
-                subData = G2frame.PatternTree.GetItemPyData(pId)['G(R)'][1]
-                if subData[0].shape != data['G(R)'][1][0].shape:
+                subData = G2frame.PatternTree.GetItemPyData(pId)['G(R)']
+                if subData[1][0].shape != data['G(R)'][1][0].shape:
                     print 'Error - G(R) not same length'
-                data['delt-G(R)'] = [subData[0],data['G(R)'][1][0]-subData[1]]
+                data['delt-G(R)'][1] = np.array([subData[1][0],data['G(R)'][1][1]-subData[1][1]])
+                data['delt-G(R)'][2] += ('-\n'+subData[2])
                 G2plt.PlotISFG(G2frame,data,newPlot=True,plotType='delt-G(R)')