Changeset 362 for trunk/GSASIIstruct.py

Timestamp:

Sep 4, 2011 8:04:31 AM (11 years ago)

Author:

vondreele

Message:

add shift factor to LS controls

File:

• trunk/GSASIIstruct.py (modified) (6 diffs)

trunk/GSASIIstruct.py

@@ -44 +44 @@
         Controls = dictionary of control items
     '''
+    Controls = {'deriv type':'analytical','min dM/M':0.0001,'shift factor':1.}
     file = open(GPXfile,'rb')
     while True:
@@ -52 +53 @@
         datum = data[0]
         if datum[0] == 'Controls':
-            Controls = datum[1]
+            Controls.update(datum[1])
     file.close()
     return Controls
@@ -60 +61 @@
     print ' Derivative type: ',Controls['deriv type']
     print ' Minimum delta-M/M for convergence: ','%.2g'%(Controls['min dM/M'])
+    print ' Initial shift factor: ','%.3f'%(Controls['shift factor'])
     
 def GetPhaseNames(GPXfile):
@@ -1201 +1203 @@
         tanth = tand(refl[5]/2.)
         if calcControls[phfx+'SizeType'] == 'isotropic':
-            gam = 1.8*wave/(np.pi*parmDict[phfx+'Size:0']*costh)
-            gamDict[phfx+'Size:0'] = -gam/parmDict[phfx+'Size:0']
+            gam = 180.*wave/(np.pi*parmDict[phfx+'Size:0']*costh)
+            gamDict[phfx+'Size:0'] = gam/parmDict[phfx+'Size:0']
         elif calcControls[phfx+'SizeType'] == 'uniaxial':
             H = np.array(refl[:3])
@@ -1209 +1211 @@
             Si = parmDict[phfx+'Size:0']
             Sa = parmDict[phfx+'Size:1']
-            gami = (1.8*wave/np.pi)/(Si*Sa)
+            gami = (180.*wave/np.pi)/(Si*Sa)
             sqtrm = np.sqrt((cosP*Sa)**2+(sinP*Si)**2)
             gam = gami*sqtrm/costh            
             gamDict[phfx+'Size:0'] = gami*Si*sinP**2/(sqtrm*costh)-gam/Si
-            gamDict[phfx+'Size:1'] = gami*Sa*cosP**2/(sqtrm*costh)-gam/Sa         
+            gamDict[phfx+'Size:1'] = gam/Sa-gami*Sa*cosP**2/(sqtrm*costh)         
         else:           #ellipsoidal crystallites - do numerically?
             H = np.array(refl[:3])
@@ -1489 +1491 @@
         dlg.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
         Ftol = Controls['min dM/M']
+        Factor = Controls['shift factor']
         try:
             if Controls['deriv type'] == 'analytic':
-                result = so.leastsq(errRefine,values,Dfun=dervRefine,full_output=True,ftol=Ftol,col_deriv=True,
+                result = so.leastsq(errRefine,values,Dfun=dervRefine,full_output=True,
+                    ftol=Ftol,col_deriv=True,factor=Factor,
                     args=([Histograms,Phases],parmDict,varyList,calcControls,pawleyLookup,dlg))
                 ncyc = int(result[2]['nfev']/2)                
             else:           #'numeric'
-                result = so.leastsq(errRefine,values,full_output=True,ftol=Ftol,epsfcn=1.e-8,
+                result = so.leastsq(errRefine,values,full_output=True,ftol=Ftol,epsfcn=1.e-8,factor=Factor,
                     args=([Histograms,Phases],parmDict,varyList,calcControls,pawleyLookup,dlg))
                 ncyc = int(result[2]['nfev']/len(varyList))