Changeset 2367 for trunk

Timestamp:

Jul 9, 2016 10:45:12 AM (9 years ago)

Author:

vondreele

Message:

add display of inverse pole figure for each histogram - works but are they valid?

Location:

trunk

Files:

• GSASIIddataGUI.py (modified) (2 diffs)
• GSASIIlattice.py (modified) (2 diffs)
• GSASIIplot.py (modified) (6 diffs)
• GSASIIspc.py (modified) (1 diff)

trunk/GSASIIddataGUI.py ¶

@@ -101 +101 @@
         
         plotSizer = wx.BoxSizer(wx.VERTICAL)
-        choice = ['None','Mustrain','Size','Preferred orientation']
+        choice = ['None','Mustrain','Size','Preferred orientation','Inv. pole figure']
         plotSel = wx.RadioBox(DData,wx.ID_ANY,'Select plot type:',choices=choice,
             majorDimension=1,style=wx.RA_SPECIFY_COLS)
@@ -115 +115 @@
             poAxis.Bind(wx.EVT_KILL_FOCUS,OnPOhkl)
             POhklSizer.Add(poAxis,0,WACV)
-            plotSizer.Add(POhklSizer)            
+            plotSizer.Add(POhklSizer)
+        elif generalData['Data plot type'] == 'Inv. pole figure':
+            pass    #might need something here?      
         return plotSizer
        

trunk/GSASIIlattice.py ¶

@@ -371 +371 @@
     return A,B
     
-
 def cell2AB(cell):
     """Computes orthogonalization matrix from unit cell constants
@@ -392 +391 @@
     B = nl.inv(A)
     return A,B
+    
+def HKL2SpAng(H,cell,SGData):
+    """Computes spherical coords for hkls; view along 001
+
+    :param array H: arrays of hkl
+    :param tuple cell: a,b,c, alpha, beta, gamma (degrees)
+    :param dict SGData: space group dictionary
+    :returns: arrays of r,phi,psi (radius,inclination,azimuth) about 001 
+    """
+    A,B = cell2AB(cell)
+    xH = np.inner(B,H)
+    r = np.sqrt(np.sum(xH**2,axis=0))
+    phi = acosd(xH[2]/r)
+    psi = atan2d(xH[1],xH[0])
+    phi = np.where(phi>90.,180.-phi,phi)
+#    GSASIIpath.IPyBreak()
+    return r,phi,psi
     
 def U6toUij(U6):

trunk/GSASIIplot.py ¶

@@ -3012 +3012 @@
     '''
     
-    PatternId = G2frame.PatternId
+    import scipy.interpolate as si
     generalData = data['General']
     SGData = generalData['SGData']
@@ -3019 +3019 @@
         ptx.pyqlmninit()
         Start = False
-#    MuStrKeys = G2spc.MustrainNames(SGData)
     cell = generalData['Cell'][1:]
     A,B = G2lat.cell2AB(cell[:6])
@@ -3026 +3025 @@
     phase = generalData['Name']
     plotType = generalData['Data plot type']
-    plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
+    plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.','Inv. pole figure':''}
     for ptype in plotDict:
         G2frame.G2plotNB.Delete(ptype)
@@ -3060 +3059 @@
     Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
     try:        #temp patch instead of 'mustrain' for old files with 'microstrain'
-        coeff = useList[hist][plotDict[plotType]]
+        if plotDict[plotType]:
+            coeff = useList[hist][plotDict[plotType]]
     except KeyError:
         return
@@ -3143 +3143 @@
             Plot.set_ylabel(r'Y, $\mu$strain')
             Plot.set_zlabel(r'Z, $\mu$strain')
-    else:
+    elif plotType in ['Preferred orientation',]:
         h,k,l = generalData['POhkl']
         if coeff[0] == 'MD':
@@ -3163 +3163 @@
             Plot.set_xlabel(r'$\psi$',fontsize=16)
             Plot.set_ylabel('MRD',fontsize=14)
+    elif plotType in ['Inv. pole figure',]:
+        Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root,hist)
+        rId = G2gd.GetPatternTreeItemId(G2frame,Id,'Reflection Lists')
+        RefData = G2frame.PatternTree.GetItemPyData(rId)[phase]
+        Type = RefData['Type']
+        Refs = RefData['RefList'].T
+        ns = 0
+        if RefData['Super']:
+            ns = 1
+        if 'C' in Type:
+            obsRMD = Refs[12+ns]
+        else:
+            obsRMD = Refs[15+ns]
+        ObsIVP = []
+        Phi = []
+        Beta = []
+        Rmd = []
+        refSets = [G2spc.GenHKLf(hkl,SGData)[2] for hkl in Refs[:3].T]
+        refSets = [[np.fromstring(item.strip('[]').replace('-0','0'),sep=' ')    \
+            for item in list(set([str(ref) for ref in refSet]))] for refSet in refSets]
+        for ir,refSet in enumerate(refSets):
+            refSet = [np.where(ref[2]<0,-1*ref,ref) for ref in refSet]
+            refSets[ir] = refSet
+            r,beta,phi = G2lat.HKL2SpAng(refSet,cell[:6],SGData)    #radius, inclination, azimuth
+#            beta,phi = G2lat.CrsAng(np.array(refSet),cell[:6],SGData)
+            phi *= np.pi/180.
+            beta *= np.pi/180.
+            Phi += list(phi)
+            Beta += list(beta)
+            Rmd += len(phi)*[obsRMD[ir],]
+        Beta = np.abs(np.array(Beta))
+        Phi = np.array(Phi)
+        Phi=np.where(Phi<0.,Phi+2.*np.pi,Phi)
+        Rmd = np.array(Rmd)
+        Rmd = np.where(Rmd<0.,0.,Rmd)
+        y,x = np.sin(Beta)*np.cos(Phi),np.sin(Beta)*np.sin(Phi)        
+        sq2 = 1.0/math.sqrt(2.0)
+        npts = 201
+        X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
+        R,P = np.sqrt(X**2+Y**2).flatten(),npatan2d(X,Y).flatten()
+        P=np.where(P<0.,P+360.,P)
+        R = np.where(R <= 1.,2.*npatand(R),0.0)
+        Z = np.zeros_like(R)
+#        GSASIIpath.IPyBreak()
+        try:
+            lut = si.SmoothSphereBivariateSpline(Beta,Phi,Rmd,s=len(Beta))
+            Z = [lut(r*np.pi/180.,p*np.pi/180.) for r,p in zip(list(R),list(P))]
+        except AttributeError:
+            print 'scipy needs to be 0.11.0 or newer'
+            return        
+        Z = np.reshape(Z,(npts,npts))
+        try:
+            CS = Plot.contour(Y,X,Z,aspect='equal')
+            Plot.clabel(CS,fontsize=9,inline=1)
+        except ValueError:
+            pass
+        Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
+        Plot.plot(x,y,'+')
+        Page.figure.colorbar(Img)
+        Plot.axis('off')
+        Plot.set_title('0 0 1 Inverse pole figure for %s'%(phase))
+        Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
+        
     Page.canvas.draw()
     

trunk/GSASIIspc.py ¶

@@ -1153 +1153 @@
     else:
         return zip(XYZEquiv,Idup,Cell)
+        
+def GenHKL(HKL,SGData):
+    ''' Generates all equivlent reflections including Friedel pairs
+    :param HKL:  [h,k,l] must be integral values
+    :param SGData: space group data obtained from SpcGroup
+    :returns: array Uniq: equivalent reflections
+    '''
+    
+    Ops = SGData['SGOps']
+    OpM = np.array([op[0] for op in Ops])
+    Uniq = np.inner(OpM,HKL)
+    Uniq = list(Uniq)+list(-1*Uniq)
+    return np.array(Uniq)
 
 def GenHKLf(HKL,SGData):