Changeset 1186

Timestamp:

Jan 9, 2014 11:09:53 AM (9 years ago)

Author:

vondreele

Message:

fix esd calc in image calib & strain refine
put in Dcalc for strain = ave dcalc around ring

Location:

trunk

Files:

• GSASIIimage.py (modified) (3 diffs)
• GSASIIimgGUI.py (modified) (1 diff)
• GSASIIpwd.py (modified) (1 diff)

trunk/GSASIIimage.py

@@ -195 +195 @@
     p0 = [parmDict[key] for key in varyList]
     result = leastsq(ellipseCalcD,p0,args=(rings.T,varyList,parmDict),full_output=True,ftol=1.e-8)
-    chisq = np.sum(result[2]['fvec']**2)
+    chisq = np.sum(result[2]['fvec']**2)/(rings.shape[0]-len(p0))   #reduced chi^2 = M/(Nobs-Nvar)
     parmDict.update(zip(varyList,result[0]))
     vals = list(result[0])
@@ -899 +899 @@
         V = 1.+np.sum(np.sum(E*calcFij(90.,phi,azm,th0).T/1.e6,axis=2),axis=1)
         ring['ImtaCalc'] = np.array([V*ring['Dset'],azm])
+        ring['Dcalc'] = np.mean(ring['ImtaCalc'][0])
 
 def calcFij(omg,phi,azm,th):
@@ -952 +953 @@
     result = leastsq(strainCalc,p0,args=(rings,dset,wave,phi),full_output=True)
     vals = list(result[0])
-    chisq = np.sum(result[2]['fvec']**2)
+    chisq = np.sum(result[2]['fvec']**2)/(rings.shape[1]-3)     #reduced chi^2 = M/(Nobs-Nvar)
     sig = list(np.sqrt(chisq*np.diag(result[1])))
     ValSig = zip(names,fmt,vals,sig)

trunk/GSASIIimgGUI.py

@@ -1500 +1500 @@
             dZero.Bind(wx.EVT_KILL_FOCUS,OnDzero)
             Indx[dZero.GetId()] = id
-            dzeroSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,label=(' d-zero calc: %.5f'%(dzero['Dcalc']))),
+            dzeroSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,label=(' d-zero ave: %.5f'%(dzero['Dcalc']))),
                 0,wx.ALIGN_CENTER_VERTICAL)
                 

trunk/GSASIIpwd.py

@@ -1368 +1368 @@
             Values2Dict(parmDict, varyList, result[0])
             Rwp = np.sqrt(chisq/np.sum(w[xBeg:xFin]*y[xBeg:xFin]**2))*100.      #to %
-            GOF = chisq/(xFin-xBeg-len(varyList))
+            GOF = chisq/(xFin-xBeg-len(varyList))       #reduced chi^2
             print 'Number of function calls:',result[2]['nfev'],' Number of observations: ',xFin-xBeg,' Number of parameters: ',len(varyList)
             print 'fitpeak time = %8.3fs, %8.3fs/cycle'%(runtime,runtime/ncyc)