Changeset 1222

Timestamp:

Feb 16, 2014 5:52:50 AM (10 years ago)

Author:

vondreele

Message:

Image calibrants changed to include (optionally) the space group for each phase so that space group reflections can be skipped.n G2imagGUI & G2image changed to reflect this.

Location:

trunk

Files:

• GSASIIimage.py (modified) (5 diffs)
• GSASIIimgGUI.py (modified) (1 diff)
• ImageCalibrants.py (modified) (3 diffs)

trunk/GSASIIimage.py

@@ -29 +29 @@
 import GSASIIlattice as G2lat
 import GSASIIpwd as G2pwd
+import GSASIIspc as G2spc
 import fellipse as fel
 
@@ -489 +490 @@
     skip = data['calibskip']
     dmin = data['calibdmin']
-    Bravais,Cells = calFile.Calibrants[data['calibrant']][:2]
+    Bravais,SGs,Cells = calFile.Calibrants[data['calibrant']][:3]
     HKL = []
-    for bravais,cell in zip(Bravais,Cells):
+    for bravais,sg,cell in zip(Bravais,SGs,Cells):
         A = G2lat.cell2A(cell)
-        hkl = G2lat.GenHBravais(dmin,bravais,A)
-        HKL += hkl
+        if sg:
+            SGData = G2spc.SpcGroup(sg)[1]
+            hkl = G2pwd.getHKLpeak(dmin,SGData,A)
+            for h in hkl: print h
+            HKL += hkl
+        else:
+            hkl = G2lat.GenHBravais(dmin,bravais,A)
+            for h in hkl: print h
+            HKL += hkl
     HKL = G2lat.sortHKLd(HKL,True,False)
     varyList = ['dist','det-X','det-Y','tilt','phi']
@@ -593 +601 @@
     dmin = data['calibdmin']
 #generate reflection set
-    Bravais,Cells = calFile.Calibrants[data['calibrant']][:2]
+    Bravais,SGs,Cells = calFile.Calibrants[data['calibrant']][:3]
     HKL = []
-    for bravais,cell in zip(Bravais,Cells):
+    for bravais,sg,cell in zip(Bravais,SGs,Cells):
         A = G2lat.cell2A(cell)
-        hkl = G2lat.GenHBravais(dmin,bravais,A)[skip:]
-        HKL += hkl
-    HKL = G2lat.sortHKLd(HKL,True,False)
+        if sg:
+            SGData = G2spc.SpcGroup(sg)[1]
+            hkl = G2pwd.getHKLpeak(dmin,SGData,A)
+            for h in hkl: print h
+            HKL += hkl
+        else:
+            hkl = G2lat.GenHBravais(dmin,bravais,A)
+            for h in hkl: print h
+            HKL += hkl
+    HKL = G2lat.sortHKLd(HKL,True,False)[skip:]
     wave = data['wavelength']
 #set up 1st ring
     elcent,phi,radii = ellipse              #from fit of 1st ring
     dsp = HKL[0][3]
+    print '1st ring: try %.4f'%(dsp)
     tth = 2.0*asind(wave/(2.*dsp))
     Ring0 = makeRing(dsp,ellipse,3,cutoff,scalex,scaley,self.ImageZ)
@@ -626 +642 @@
 #check get same ellipse parms either way
 #now do next ring; estimate either way & do a FitDetector each way; best fit is correct one
-    dsp = HKL[1][3]
-    tth = 2.0*asind(wave/(2.*dsp))
-    ellipsep = GetEllipse2(tth,0.,dist,centp,tilt,phi)
-    print fmt%('plus ellipse :',ellipsep[0][0],ellipsep[0][1],ellipsep[1],ellipsep[2][0],ellipsep[2][1])
-    Ringp = makeRing(dsp,ellipsep,3,cutoff,scalex,scaley,self.ImageZ)
-    parmDict = {'dist':dist,'det-X':centp[0],'det-Y':centp[1],
-        'tilt':tilt,'phi':phi,'wave':wave,'dep':0.0}
-    varyList = ['dist','det-X','det-Y','tilt','phi']
-    if len(Ringp) > 10:
-        chip = FitDetector(np.array(Ring0+Ringp),varyList,parmDict,True)
-        tiltp = parmDict['tilt']
-        phip = parmDict['phi']
-        centp = [parmDict['det-X'],parmDict['det-Y']]
-    else:
-        chip = 1e6
-    ellipsem = GetEllipse2(tth,0.,dist,centm,-tilt,phi)
-    print fmt%('minus ellipse:',ellipsem[0][0],ellipsem[0][1],ellipsem[1],ellipsem[2][0],ellipsem[2][1])
-    Ringm = makeRing(dsp,ellipsem,3,cutoff,scalex,scaley,self.ImageZ)
-    if len(Ringm) > 10:
-        parmDict['tilt'] *= -1
-        chim = FitDetector(np.array(Ring0+Ringm),varyList,parmDict,True)
-        tiltm = parmDict['tilt']
-        phim = parmDict['phi']
-        centm = [parmDict['det-X'],parmDict['det-Y']]
-    else:
-        chim = 1e6
+    fail = True
+    i2 = 1
+    while fail:
+        dsp = HKL[i2][3]
+        print '2nd ring: try %.4f'%(dsp)
+        tth = 2.0*asind(wave/(2.*dsp))
+        ellipsep = GetEllipse2(tth,0.,dist,centp,tilt,phi)
+        print fmt%('plus ellipse :',ellipsep[0][0],ellipsep[0][1],ellipsep[1],ellipsep[2][0],ellipsep[2][1])
+        Ringp = makeRing(dsp,ellipsep,3,cutoff,scalex,scaley,self.ImageZ)
+        parmDict = {'dist':dist,'det-X':centp[0],'det-Y':centp[1],
+            'tilt':tilt,'phi':phi,'wave':wave,'dep':0.0}
+        varyList = ['dist','det-X','det-Y','tilt','phi']
+        if len(Ringp) > 10:
+            chip = FitDetector(np.array(Ring0+Ringp),varyList,parmDict,True)
+            tiltp = parmDict['tilt']
+            phip = parmDict['phi']
+            centp = [parmDict['det-X'],parmDict['det-Y']]
+            fail = False
+        else:
+            chip = 1e6
+        ellipsem = GetEllipse2(tth,0.,dist,centm,-tilt,phi)
+        print fmt%('minus ellipse:',ellipsem[0][0],ellipsem[0][1],ellipsem[1],ellipsem[2][0],ellipsem[2][1])
+        Ringm = makeRing(dsp,ellipsem,3,cutoff,scalex,scaley,self.ImageZ)
+        if len(Ringm) > 10:
+            parmDict['tilt'] *= -1
+            chim = FitDetector(np.array(Ring0+Ringm),varyList,parmDict,True)
+            tiltm = parmDict['tilt']
+            phim = parmDict['phi']
+            centm = [parmDict['det-X'],parmDict['det-Y']]
+            fail = False
+        else:
+            chim = 1e6
+        if fail:
+            i2 += 1
     if chip < chim:
         data['tilt'] = tiltp
@@ -670 +694 @@
     if data['DetDepthRef']:
         varyList.append('dep')
-    data['rings'] = []
-    data['ellipses'] = []
+#    data['rings'] = []
+#    data['ellipses'] = []
     for i,H in enumerate(HKL):
         dsp = H[3]

trunk/GSASIIimgGUI.py

@@ -790 +790 @@
         def OnNewCalibrant(event):
             data['calibrant'] = calSel.GetValue()
-            data['calibskip'] = calFile.Calibrants[data['calibrant']][2]
-            limits = calFile.Calibrants[data['calibrant']][3]
+            data['calibskip'] = calFile.Calibrants[data['calibrant']][3]
+            limits = calFile.Calibrants[data['calibrant']][4]
             data['calibdmin'],data['pixLimit'],data['cutoff'] = limits
             pixLimit.SetValue(str(limits[1]))

trunk/ImageCalibrants.py

@@ -8 +8 @@
 Each entry in ``ImageCalibrants`` consists of::
 
-  'key':([Bravais num,],[(a,b,c,alpha,beta,gamma),],no. lines skipped,(dmin,pixLimit,cutOff))
+  'key':([Bravais num,],[space group,],[(a,b,c,alpha,beta,gamma),],no. lines skipped,(dmin,pixLimit,cutOff))
+  (The space group may be an empty string)
 
 as an example::
 
-  'LaB6  SRM660a':([2,],[(4.1569162,4.1569162,4.1569162,90,90,90),],0,(1.0,10,10)),
+  'LaB6  SRM660a':([2,],['',][(4.1569162,4.1569162,4.1569162,90,90,90),],0,(1.0,10,10)),
 
 or where "Bravais num" and "(a,b,...)" are repeated in the case of mixtures:: 
 
-  'LaB6 & CeO2':([2,0], [(4.1569,4.1569,4.1569,90,90,90),(5.4117,5.4117,5.4117,90,90,90)], 0, (1.0,2,1)),
+  'LaB6 & CeO2':([2,0],['',''] [(4.1569,4.1569,4.1569,90,90,90),(5.4117,5.4117,5.4117,90,90,90)], 0, (1.0,2,1)),
 
 To expand this list with locally needed additions, do not modify this file,
@@ -24 +25 @@
 
   Calibrants={
-    'LaB6 skip 2 lines':([2,],[(4.1569162,4.1569162,4.1569162,90,90,90),],2,(1.0,10,10)),
+    'LaB6 skip 2 lines':([2,],['',],[(4.1569162,4.1569162,4.1569162,90,90,90),],2,(1.0,10,10)),
   }
 
@@ -34 +35 @@
 """
 Calibrants={
-'':([0,],[(0,0,0,0,0,0),],0,(1.0,10,10)),
-'LaB6  SRM660a':([2,],[(4.1569162,4.1569162,4.1569162,90,90,90),],0,(1.0,10,10)),
-'LaB6  SRM660a skip 1':([2,],[(4.1569162,4.1569162,4.1569162,90,90,90),],1,(1.0,10,10)),
-'LaB6  SRM660': ([2,],[(4.15695,4.15695,4.15695,90,90,90),],0,(1.0,10,10)),
-'Si    SRM640c':([0,],[(5.4311946,5.4311946,5.4311946,90,90,90),],0,(1.,10,10)),
-'CeO2  SRM674b':([0,],[(5.411651,5.411651,5.411651,90,90,90),],0,(1.0,2,1)),
-'Al2O3 SRM676a':([3,],[(4.759091,4.759091,12.991779,90,90,120),],0,(1.0,5,5)),
-'Ni   @ 298K':([0,],[(3.52475,3.52475,3.52475,90,90,90),],0,(1.0,10,10)),
-'NaCl @ 298K':([0,],[(5.6402,5.6402,5.6402,90,90,90),],0,(1.0,10,10)),
-'NaCl even hkl only':([2,],[(2.8201,2.8201,2.8201,90,90,90),],0,(1.0,10,10)),
-'Ag behenate':([6,],[(1.0,1.0,58.380,90,90,90),],0,(7.0,5,1)),
-'Spun Si 3600 line/mm grating':([6,],[(1.0,1.0,2777.78,90,90,90),],2,(200.,5,1)),
-'Spun Si 7200 line/mm grating':([6,],[(1.0,1.0,1388.89,90,90,90),],1,(200.,5,1)),
-'Pt   @ 298K':([0,],[(3.9231,3.9231,3.9231,90,90,90),],0,(1.0,5,1)),
-'LaB6 & CeO2':([2,0],[(4.1569162,4.1569162,4.1569162,90,90,90),(5.411651,5.411651,5.411651,90,90,90)],0,(1.0,2,1)),
+'':([0,],['',],[(0,0,0,0,0,0),],0,(1.0,10,10)),
+'LaB6  SRM660a':([2,],[''],[(4.1569162,4.1569162,4.1569162,90,90,90),],0,(1.0,10,10)),
+'LaB6  SRM660a skip 1':([2,],[''],[(4.1569162,4.1569162,4.1569162,90,90,90),],1,(1.0,10,10)),
+'LaB6  SRM660': ([2,],[''],[(4.15695,4.15695,4.15695,90,90,90),],0,(1.0,10,10)),
+'Si    SRM640c':([0,],[''],[(5.4311946,5.4311946,5.4311946,90,90,90),],0,(1.,10,10)),
+'CeO2  SRM674b':([0,],[''],[(5.411651,5.411651,5.411651,90,90,90),],0,(1.0,2,1)),
+'Al2O3 SRM676a':([3,],[''],[(4.759091,4.759091,12.991779,90,90,120),],0,(1.0,5,5)),
+'Ni   @ 298K':([0,],[''],[(3.52475,3.52475,3.52475,90,90,90),],0,(1.0,10,10)),
+'NaCl @ 298K':([0,],[''],[(5.6402,5.6402,5.6402,90,90,90),],0,(1.0,10,10)),
+'NaCl even hkl only':([2,],[''],[(2.8201,2.8201,2.8201,90,90,90),],0,(1.0,10,10)),
+'Ag behenate':([6,],[''],[(1.0,1.0,58.380,90,90,90),],0,(7.0,5,1)),
+'Spun Si 3600 line/mm grating':([6,],[''],[(1.0,1.0,2777.78,90,90,90),],2,(200.,5,1)),
+'Spun Si 7200 line/mm grating':([6,],[''],[(1.0,1.0,1388.89,90,90,90),],1,(200.,5,1)),
+'Pt   @ 298K':([0,],[''],[(3.9231,3.9231,3.9231,90,90,90),],0,(1.0,5,1)),
+'LaB6 & CeO2':([2,0],['','',],[(4.1569162,4.1569162,4.1569162,90,90,90),(5.411651,5.411651,5.411651,90,90,90)],0,(1.0,2,1)),
 }