fixes to deformation stuff

Author: vondreele

GSASII/GSASIIlattice.py

@@ -2526,9 +2526,8 @@ def GenRBCoeff(sytsym,RBsym,L):
     cubic = False
     if sytsym in ['23','m3','432','-43m','m3m']:
         cubic = True
-    for iord in range(L+1):
-        if not iord: continue
-        for n in range(iord+1):
+    for iord in range(1,L+1):
+        for n in range(-iord,iord+1):
             rbChk,sgn = RBChk(sytsym,iord,n)
             if rbChk:
                 if cubic:
@@ -2553,7 +2552,7 @@ def GenShCoeff(sytsym,L):
     cubic = False
     if sytsym in ['23','m3','432','-43m','m3m','53m']:
         cubic = True
-    for n in range(L+1):
+    for n in range(-L,L+1):
         rbChk,sgn = RBChk(sytsym,L,n)
         if rbChk:
             if cubic:
@@ -2901,34 +2900,34 @@ def H2ThPh2(H,Bmat):
     Az = atan2d(Hcart[:,1],Hcart[:,0])
     return R,Az,Pl
 
-def H2ThPh(H,Bmat,Q):
-    '''Convert HKL to spherical polar & azimuth angles
-
-    :param array H: array of hkl as [n,3]
-    :param [3,3] array Bmat: inv crystal to Cartesian transformation
-    :param array Q: quaternion for rotation of HKL to new polar axis
-    :returns array Th: HKL azimuth angles
-    :returns array Ph: HKL polar angles
-    '''
-    # A,V = G2mth.Q2AVdeg(Q)
-    # QR,R = G2mth.make2Quat(V,np.array([0.,0.,1.0]))
-    # QA = G2mth.AVdeg2Q(A,np.array([0.,0.,1.0]))
-    # Q2 = G2mth.prodQQ(QR,QA)
-    Qmat = G2mth.Q2Mat(Q)
-    CH1 = np.inner(H,Bmat.T)
-    CH = np.inner(CH1,Qmat.T)
-    N = nl.norm(CH,axis=1)
-    CH /= N[:,nxs]
-    H3 = np.array([0,0,1.])
-    DHR = np.inner(CH,H3)
-    Ph = np.where(DHR <= 1.0,acosd(DHR),0.0)    #polar angle 0<=Ph<=180.; correct
-    TH = CH*np.array([1.,1.,0.])[nxs,:]     #projection of CH onto xy plane
-    N = nl.norm(TH,axis=1)
-    N = np.where(N > 1.e-5,N,1.)
-    TH /= N[:,nxs]
-    Th = atan2d(TH[:,1],TH[:,0])                #azimuth angle 0<=Th<360<
-    Th = np.where(Th<0.,Th+360.,Th)
-    return Th,Ph        #azimuth,polar angles
+# def H2ThPh(H,Bmat,Q):
+#     '''Convert HKL to spherical polar & azimuth angles - wrong!
+
+#     :param array H: array of hkl as [n,3]
+#     :param [3,3] array Bmat: inv crystal to Cartesian transformation
+#     :param array Q: quaternion for rotation of HKL to new polar axis
+#     :returns array Th: HKL azimuth angles
+#     :returns array Ph: HKL polar angles
+#     '''
+#     # A,V = G2mth.Q2AVdeg(Q)
+#     # QR,R = G2mth.make2Quat(V,np.array([0.,0.,1.0]))
+#     # QA = G2mth.AVdeg2Q(A,np.array([0.,0.,1.0]))
+#     # Q2 = G2mth.prodQQ(QR,QA)
+#     Qmat = G2mth.Q2Mat(Q)
+#     CH1 = np.inner(H,Bmat.T)
+#     CH = np.inner(CH1,Qmat.T)
+#     N = nl.norm(CH,axis=1)
+#     CH /= N[:,nxs]
+#     H3 = np.array([0,0,1.])
+#     DHR = np.inner(CH,H3)
+#     Ph = np.where(DHR <= 1.0,acosd(DHR),0.0)    #polar angle 0<=Ph<=180.; correct
+#     TH = CH*np.array([1.,1.,0.])[nxs,:]     #projection of CH onto xy plane
+#     N = nl.norm(TH,axis=1)
+#     N = np.where(N > 1.e-5,N,1.)
+#     TH /= N[:,nxs]
+#     Th = atan2d(TH[:,1],TH[:,0])                #azimuth angle 0<=Th<360<
+#     Th = np.where(Th<0.,Th+360.,Th)
+#     return Th,Ph        #azimuth,polar angles
 
 def SetUVvec(Neigh):
     ''' Set deformation coordinate choices from neighbors; called in G2phsGUI/UpdateDeformation

GSASII/GSASIIphsGUI.py

@@ -12134,7 +12134,7 @@ def NeSizer(deformation,orbSizer,dId,orb,Indx):
 
         def Dsizer(deformation,orbSizer,dId,orb,Indx):
             orbSizer.Add(wx.StaticText(deformation,label=item+':'))
-            orbSizer.Add(G2G.ValidatedTxtCtrl(deformation,orb[1][item],0,nDig=(8,3),xmin=-2.,xmax=2.))
+            orbSizer.Add(G2G.ValidatedTxtCtrl(deformation,orb[1][item],0,nDig=(8,5),xmin=-1.,xmax=1.))
             Tcheck = wx.CheckBox(deformation,-1,'Refine?')
             Tcheck.SetValue(orb[1][item][1])
             Tcheck.Bind(wx.EVT_CHECKBOX,OnDeformRef)
@@ -12163,9 +12163,9 @@ def OnNewHarm(event):
                     if name not in Hkeys:   #new names found
                         notFound = False
                         Harm[1].update({name:[0.0,False]})
-                        if '0' not in name:
-                            negname = name.replace(',',',-')
-                            Harm[1].update({negname:[0.0,False]})
+                        # if '0' not in name:
+                        #     negname = name.replace(',',',-')
+                        #     Harm[1].update({negname:[0.0,False]})
                 Order += 1
             wx.CallAfter(UpdateDeformation,dId)
 

GSASII/GSASIIstrMath.py

@@ -448,15 +448,16 @@ def MakeSpHarmFF(HKL,Amat,Bmat,SHCdict,Tdata,hType,FFtables,ORBtables,BLtables,F
     def MakePolar(Orient,QB):
         QA = G2mth.invQ(Orient)       #rotates about chosen axis
         Q = G2mth.prodQQ(QB,QA)     #might be switched? QB,QA is order for plotting
-        return G2lat.H2ThPh(np.reshape(HKL,(-1,3)),Bmat,Q)
+        M = np.inner(G2mth.Q2Mat(Q),Bmat)
+        return G2lat.H2ThPh2(np.reshape(HKL,(-1,3)),M)
 
     dFFdS = {}
     atFlg = []
-    Th,Ph = G2lat.H2ThPh(np.reshape(HKL,(-1,3)),Bmat,[1.,0.,0.,1.])
+    Th,Ph = G2lat.H2ThPh2(np.reshape(HKL,(-1,3)),Bmat)
     SQR = np.repeat(SQ,HKL.shape[1])
     for iAt,Atype in enumerate(Tdata):
         if 'Q' in Atype:
-            Th,Ph = G2lat.H2ThPh(np.reshape(HKL,(-1,3)),Bmat,[1.,0.,0.,1.])
+            Th,Ph = G2lat.H2ThPh2(np.reshape(HKL,(-1,3)),Bmat)
             atFlg.append(1.0)
             SHdat = SHCdict[iAt]
             symAxis = np.array(SHdat['symAxis'])