Changeset 4903

Timestamp:

May 17, 2021 11:23:03 AM (2 years ago)

Author:

vondreele

Message:

fix 2 issues in HessianLSQ for SVN LinAlgErrors?
fix a typo in G2plot for SASD plot display
change GetTthAzmDsp? --> GeTthAzmDsp2 in G2plot & G2Image
comment old GetTthAzmDsp? code - fails in recent python/numpy versions; replaced by GetTthAzmDsp2
change GetTthAzmG --> GetTthAzm2 in G2image

Location:

trunk

Files:

• GSASIIimage.py (modified) (3 diffs)
• GSASIImath.py (modified) (2 diffs)
• GSASIIplot.py (modified) (6 diffs)

trunk/GSASIIimage.py

@@ -595 +595 @@
     return np.array([tth,azm,G,dsp])
     
-def GetTthAzmDsp(x,y,data): #expensive
-    '''Computes a 2theta, etc. from a detector position and calibration constants - checked
-    OK for ellipses & hyperbola.
-
-    :returns: np.array(tth,azm,G,dsp) where tth is 2theta, azm is the azimutal angle,
-       G is ? and dsp is the d-space
-    '''
-    
-    def costth(xyz):
-        u = xyz/nl.norm(xyz,axis=-1)[:,:,nxs]
-        return np.dot(u,np.array([0.,0.,1.]))
+# def GetTthAzmDsp(x,y,data): #expensive
+#     '''Computes a 2theta, etc. from a detector position and calibration constants - checked
+#     OK for ellipses & hyperbola.
+
+#     :returns: np.array(tth,azm,G,dsp) where tth is 2theta, azm is the azimutal angle,
+#        G is ? and dsp is the d-space
+#     '''
+    
+#     def costth(xyz):
+#         u = xyz/nl.norm(xyz,axis=-1)[:,:,nxs]
+#         return np.dot(u,np.array([0.,0.,1.]))
         
-#zero detector 2-theta: tested with tilted images - perfect integrations
-    wave = data['wavelength']
-    dx = x-data['center'][0]
-    dy = y-data['center'][1]
-    tilt = data['tilt']
-    dist = data['distance']/npcosd(tilt)    #sample-beam intersection point
-    T = makeMat(tilt,0)
-    R = makeMat(data['rotation'],2)
-    MN = np.inner(R,np.inner(R,T))
-    dxyz0 = np.inner(np.dstack([dx,dy,np.zeros_like(dx)]),MN)    #correct for 45 deg tilt
-    dxyz0 += np.array([0.,0.,dist])
-    if data['DetDepth']:
-        ctth0 = costth(dxyz0)
-        tth0 = npacosd(ctth0)
-        dzp = peneCorr(tth0,data['DetDepth'],dist)
-        dxyz0[:,:,2] += dzp
-#non zero detector 2-theta:
-    if data['det2theta']:        
-        tthMat = makeMat(data['det2theta'],1)
-        dxyz = np.inner(dxyz0,tthMat.T)
-    else:
-        dxyz = dxyz0
-    ctth = costth(dxyz)
-    tth = npacosd(ctth)
-    dsp = wave/(2.*npsind(tth/2.))
-    azm = (npatan2d(dxyz[:,:,1],dxyz[:,:,0])+data['azmthOff']+720.)%360.        
-# G-calculation        
-    x0 = data['distance']*nptand(tilt)
-    x0x = x0*npcosd(data['rotation'])
-    x0y = x0*npsind(data['rotation'])
-    distsq = data['distance']**2
-    G = ((dx-x0x)**2+(dy-x0y)**2+distsq)/distsq       #for geometric correction = 1/cos(2theta)^2 if tilt=0.
-    return [tth,azm,G,dsp]
+# #zero detector 2-theta: tested with tilted images - perfect integrations
+#     wave = data['wavelength']
+#     dx = x-data['center'][0]
+#     dy = y-data['center'][1]
+#     tilt = data['tilt']
+#     dist = data['distance']/npcosd(tilt)    #sample-beam intersection point
+#     T = makeMat(tilt,0)
+#     R = makeMat(data['rotation'],2)
+#     MN = np.inner(R,np.inner(R,T))
+#     dxyz0 = np.inner(np.dstack([dx,dy,np.zeros_like(dx)]),MN)    #correct for 45 deg tilt
+#     dxyz0 += np.array([0.,0.,dist])
+#     if data['DetDepth']:
+#         ctth0 = costth(dxyz0)
+#         tth0 = npacosd(ctth0)
+#         dzp = peneCorr(tth0,data['DetDepth'],dist)
+#         dxyz0[:,:,2] += dzp
+# #non zero detector 2-theta:
+#     if data['det2theta']:        
+#         tthMat = makeMat(data['det2theta'],1)
+#         dxyz = np.inner(dxyz0,tthMat.T)
+#     else:
+#         dxyz = dxyz0
+#     ctth = costth(dxyz)
+#     tth = npacosd(ctth)
+#     dsp = wave/(2.*npsind(tth/2.))
+#     azm = (npatan2d(dxyz[:,:,1],dxyz[:,:,0])+data['azmthOff']+720.)%360.        
+# # G-calculation        
+#     x0 = data['distance']*nptand(tilt)
+#     x0x = x0*npcosd(data['rotation'])
+#     x0y = x0*npsind(data['rotation'])
+#     distsq = data['distance']**2
+#     G = ((dx-x0x)**2+(dy-x0y)**2+distsq)/distsq       #for geometric correction = 1/cos(2theta)^2 if tilt=0.
+#     return [tth,azm,G,dsp]
     
 def GetTth(x,y,data):
     'Give 2-theta value for detector x,y position; calibration info in data'
-    return GetTthAzmDsp(x,y,data)[0]
+    return GetTthAzmDsp2(x,y,data)[0]
     
 def GetTthAzm(x,y,data):
     'Give 2-theta, azimuth values for detector x,y position; calibration info in data'
-    return GetTthAzmDsp(x,y,data)[0:2]
+    return GetTthAzmDsp2(x,y,data)[0:2]
     
 def GetTthAzmG2(x,y,data):
@@ -717 +717 @@
 def GetDsp(x,y,data):
     'Give d-spacing value for detector x,y position; calibration info in data'
-    return GetTthAzmDsp(x,y,data)[3]
+    return GetTthAzmDsp2(x,y,data)[3]
        
 def GetAzm(x,y,data):
     'Give azimuth value for detector x,y position; calibration info in data'
-    return GetTthAzmDsp(x,y,data)[1]
+    return GetTthAzmDsp2(x,y,data)[1]
     
 def meanAzm(a,b):
@@ -1158 +1158 @@
     nJ = jLim[1]-jLim[0]
     TA = np.empty((4,nI,nJ))
-    TA[:3] = np.array(GetTthAzmG(np.reshape(tax,(nI,nJ)),np.reshape(tay,(nI,nJ)),data))     #includes geom. corr. as dist**2/d0**2 - most expensive step
+    TA[:3] = np.array(GetTthAzmG2(np.reshape(tax,(nI,nJ)),np.reshape(tay,(nI,nJ)),data))     #includes geom. corr. as dist**2/d0**2 - most expensive step
     TA[1] = np.where(TA[1]<0,TA[1]+360,TA[1])
     TA[3] = G2pwd.Polarization(data['PolaVal'][0],TA[0],TA[1]-90.)[0]

trunk/GSASIImath.py

@@ -263 +263 @@
             Amatlam = Amat*(1.+np.eye(Amat.shape[0])*lam)
             try:
+                Nzeros = 1
                 Ainv,Nzeros = pinv(Amatlam,xtol)    # Moore-Penrose SVD inversion
             except nl.LinAlgError:
@@ -412 +413 @@
         psing = list(np.where(np.abs(np.diag(nl.qr(Amat)[1])) < 1.e-14)[0])
         if not len(psing): # make sure at least the worst term is flagged
+            d = np.abs(np.diag(nl.qr(Amat)[1]))        
             psing = [np.argmin(d)]
         Amat, indices, Yvec = dropTerms(psing, Amat, indices, Yvec)

trunk/GSASIIplot.py

@@ -3591 +3591 @@
                             CalcLine = Plot.plot(X,Z/ymax,colors[1],picker=False,label=incCptn('calc'))                 #Ic
                         else:
-                            Plot.plot(X,YB,color=colors[0],marler=pP,
+                            Plot.plot(X,YB,color=colors[0],marker=pP,
                                 picker=True,pickradius=3.,clip_on=Clip_on,label=incCptn('obs'))
                             Plot.plot(X,ZB,colors[2],picker=False,label=incCptn('calc'))
@@ -7335 +7335 @@
                 if (0 <= xpix < sizexy[0]) and (0 <= ypix < sizexy[1]):
                     Int = G2frame.ImageZ[ypix][xpix]
-                tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
+                tth,azm,D,dsp = G2img.GetTthAzmDsp2(xpos,ypos,Data)
                 Q = 2.*math.pi/dsp
                 if G2frame.StrainKey:
@@ -7434 +7434 @@
                 xpos = event.xdata
                 ypos = event.ydata
-                tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
+                tth,azm,D,dsp = G2img.GetTthAzmDsp2(xpos,ypos,Data)
                 G2frame.calibDmin.SetValue(dsp)
             elif event.key in ['x',]:
@@ -7479 +7479 @@
                 # for now ignore the movement until it moves back in
                 return
-            tth,azm,D,dsp = G2img.GetTthAzmDsp(event.xdata,event.ydata,Data)
+            tth,azm,D,dsp = G2img.GetTthAzmDsp2(event.xdata,event.ydata,Data)
             itemPicked = str(G2frame.itemPicked)
             if 'Itth' in itemPicked:
@@ -7613 +7613 @@
                 itemNum = G2frame.itemPicked.itemNumber
                 tth,azm,thick = Masks['Arcs'][itemNum]
-                tthN,azmN,D,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)
+                tthN,azmN,D,dsp = G2img.GetTthAzmDsp2(Xpos,Ypos,Data)
                 if event.button == 1:
                     if pickType == 'ArcInner':
@@ -7922 +7922 @@
             if not Xpos or not Ypos or Page.toolbar.AnyActive():  #got point out of frame or zoom/pan selected
                 return
-            tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
+            tth,azm,dsp = G2img.GetTthAzmDsp2(Xpos,Ypos,Data)[:3]
             itemPicked = str(G2frame.itemPicked)
             try: