Changeset 700

Timestamp:

Aug 8, 2012 2:46:15 PM (10 years ago)

Author:

vondreele

Message:

implement I100 column in Reflection Lists
a bit more of strain fitting

Location:

trunk

Files:

• GSASIIimage.py (modified) (5 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)

trunk/GSASIIimage.py

@@ -13 +13 @@
 import numpy as np
 import numpy.linalg as nl
+import copy
 import GSASIIpath
 GSASIIpath.SetVersionNumber("$Revision$")
@@ -386 +387 @@
     
 def ImageRecalibrate(self,data):
-    import copy
     import ImageCalibrants as calFile
     print 'Image recalibration:'
@@ -420 +420 @@
         Ring,delt = makeRing(dsp,ellipse,pixLimit,cutoff,scalex,scaley,self.ImageZ)
         if Ring:
-            numZ = len(Ring)
+#            numZ = len(Ring)
             data['rings'].append(np.array(Ring))
             data['ellipses'].append(copy.deepcopy(ellipse+('r',)))
@@ -750 +750 @@
     
 #    print 'Masks:',Masks
-    wave = Controls['wavelength']
-    dist = Controls['distance']
-    center = Controls['center']
-    rot = Controls['rotation']
-    tilt = Controls['tilt']
-    imSize = Controls['size']
-    pixSize = Controls['pixelSize']
-    azmOff = Controls['azmthOff']
+    StaControls = copy.deepcopy(Controls)
+    StaControls['distance'] += StrSta['Sample z']*cosd(StrSta['Sample phi'])
+    pixSize = StaControls['pixelSize']
     scalex = 1000./pixSize[0]
     scaley = 1000./pixSize[1]
 
     for ring in StrSta['d-zero']:
-        ellipse = GetEllipse(ring['Dset'],Controls)
+        ellipse = GetEllipse(ring['Dset'],StaControls)
         Ring,delt = makeRing(ring['Dset'],ellipse,ring['pixLimit'],ring['cutoff'],scalex,scaley,Image)
         Ring = np.array(Ring).T
         ring['ImxyObs'] = np.array(Ring[:2])      #need to apply masks to this to eliminate bad points
         [x,y] = np.array(makeIdealRing(ellipse)).T
-        Tth,azm = GetTthAzm(x,y,Controls)
-        th = Tth/2.
-        th += np.sum(StrSta['strain']*calcFij(StrAta['phi'],0.,azm,th))
-        Tth = th*2.
+        if len(x):
+            Tth,azm = GetTthAzm(x,y,StaControls)
+            azm += Controls['azmthOff']     #account for detector rotation
+            th = Tth/2.
+            th += 180.*np.sum(StrSta['strain']*calcFij(StrSta['Sample phi'],0.,azm,th))/(np.pi*1.e6) #in degrees
+            Tth = th*2.
         
 
@@ -791 +788 @@
         [c*d,c*e,c**2]])
     return -Fij*nptand(th)
-        
+
+def FitStrain(rings,p0,wave):
+    from scipy.optimize import leastsq
+
+    def StrainPrint(ValSig):
+        print 'Strain tensor:'
+        ptlbls = 'names :'
+        ptstr =  'values:'
+        sigstr = 'esds  :'
+        for name,fmt,value,sig in ValSig:
+            ptlbls += "%s" % (name.rjust(12))
+            ptstr += fmt % (value)
+            if sig:
+                sigstr += fmt % (sig)
+            else:
+                sigstr += 12*' '
+        print ptlbls
+        print ptstr
+        print sigstr
+        
+    def strainCalc(E,xyd,wave):
+        x,y,dsp = xyd
+        tth = 2.0*npasind(wave/(2.*dsp))
+        

trunk/GSASIIpwdGUI.py

@@ -1860 +1860 @@
         if len(data) > 1:
             G2frame.dataFrame.SelectPhase.Enable(True)
-        refList = [refl[:11] for refl in data[G2frame.RefList]]
+        refList = np.array([refl[:11] for refl in data[G2frame.RefList]])
+        Icorr = np.array([refl[13] for refl in data[G2frame.RefList]])
+        I100 = refList.T[8]*Icorr
+        I100 *= 100.0/np.max(I100)
+        refList = np.vstack((refList.T,I100)).T
     for i in range(len(refList)): rowLabels.append(str(i))
     if HKLF:
         colLabels = ['H','K','L','mul','d','Fosq','sig','Fcsq','FoTsq','FcTsq','phase',]
     else:
-        colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq','phase',]
-    Types = 4*[wg.GRID_VALUE_LONG,]+4*[wg.GRID_VALUE_FLOAT+':10,4',]+2*[wg.GRID_VALUE_FLOAT+':10,2',]+[wg.GRID_VALUE_FLOAT+':10,3',]
+        colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq','phase','I100',]
+    Types = 4*[wg.GRID_VALUE_LONG,]+4*[wg.GRID_VALUE_FLOAT+':10,4',]+ \
+        2*[wg.GRID_VALUE_FLOAT+':10,2',]+[wg.GRID_VALUE_FLOAT+':10,3',]+ \
+        [wg.GRID_VALUE_FLOAT+':10,2',]
     G2frame.PeakTable = G2gd.Table(refList,rowLabels=rowLabels,colLabels=colLabels,types=Types)
     G2frame.dataFrame.SetLabel('Reflection List for '+phaseName)
@@ -1874 +1880 @@
     G2frame.dataDisplay.SetMargins(0,0)
     G2frame.dataDisplay.AutoSizeColumns(False)
-    G2frame.dataFrame.setSizePosLeft([555,350])
-
+    G2frame.dataDisplay.Fit()
+    size = G2frame.dataDisplay.GetSize()
+    G2frame.dataFrame.setSizePosLeft([size[0]+32,350])
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