Changeset 2651 for trunk

Timestamp:

Jan 20, 2017 4:21:28 PM (8 years ago)

Author:

vondreele

Message:

in peakfit add binsperFWHM calc for dach peak fit with warnings if too small

Location:

trunk

Files:

• GSASIIctrls.py (modified) (1 diff)
• GSASIIpwd.py (modified) (5 diffs)

trunk/GSASIIctrls.py ¶

@@ -1381 +1381 @@
         if toggle:
             tSizer = wx.FlexGridSizer(cols=2,hgap=5,vgap=5)
-            tSizer.Add(wx.StaticText(self,label=' Set Stride:'),0,WACV)
+            tSizer.Add(wx.StaticText(self,label=' Apply stride:'),0,WACV)
             numbs = [str(i+1) for i in range(9)]+[str(2*i+10) for i in range(6)]
             self.stride = wx.ComboBox(self,value='1',choices=numbs,style=wx.CB_READONLY|wx.CB_DROPDOWN)

trunk/GSASIIpwd.py ¶

@@ -1640 +1640 @@
                         peak[2*j] = G2mth.getTOFgamma(parmDict,dsp)
                         
-    def PeaksPrint(dataType,parmDict,sigDict,varyList):
+    def PeaksPrint(dataType,parmDict,sigDict,varyList,ptsperFW):
         print 'Peak coefficients:'
         if 'C' in dataType:
@@ -1652 +1652 @@
             else:
                 head += name.center(10)+'esd'.center(10)
+        head += 'bins'.center(8)
         print head
         if 'C' in dataType:
@@ -1670 +1671 @@
                     else:
                         ptstr += 10*' '
+            ptstr += '%9.2f'%(ptsperFW[i])
             print '%s'%(('Peak'+str(i+1)).center(8)),ptstr
                 
@@ -1696 +1698 @@
     yb *= 0.
     yd *= 0.
+    cw = x[1:]-x[:-1]
     xBeg = np.searchsorted(x,Limits[0])
     xFin = np.searchsorted(x,Limits[1])
@@ -1756 +1759 @@
     GetInstParms(parmDict,Inst,varyList,Peaks)
     if insVary: InstPrint(Inst,sigDict)
-    GetPeaksParms(Inst,parmDict,Peaks,varyList)    
-    if peakVary: PeaksPrint(dataType,parmDict,sigDict,varyList)
+    GetPeaksParms(Inst,parmDict,Peaks,varyList)
+    binsperFWHM = []
+    for peak in Peaks:
+        FWHM = getFWHM(peak[0],Inst)
+        try:
+            binsperFWHM.append(FWHM/cw[x.searchsorted(peak[0])])
+        except IndexError:
+            binsperFWHM.append(0.)
+    if peakVary: PeaksPrint(dataType,parmDict,sigDict,varyList,binsperFWHM)
+    if min(binsperFWHM) < 3.:
+        print '*** Warning: calculated peak widths are too narrow to refine profile coefficients ***'
+        if 'T' in Inst['Type'][0]:
+            print ' Manually increase sig-0, 1, or 2 in Instrument Parameters'
+        else:
+            print ' Manually increase W in Instrument Parameters'
     return sigDict,result,sig,Rvals,varyList,parmDict,fullvaryList,badVary