Changeset 1950

Timestamp:

Aug 4, 2015 3:51:43 PM (7 years ago)

Author:

vondreele

Message:

more work on SS special pos.

File:

• trunk/GSASIIspc.py (modified) (12 diffs)

trunk/GSASIIspc.py

@@ -1430 +1430 @@
     return CSuinel[indx[1]]
     
+#def GetSSfxuinel(waveType,nH,XYZ,SGData,SSGData,debug=False):
+#    
+#    def fracCrenel(tau,Toff,Twid):
+#        Tau = (tau-Toff)%1.
+#        A = np.where(Tau<Twid,1.,0.)
+#        return A
+#        
+#    def fracFourier(tau,nH,fsin,fcos):
+#        SA = np.sin(2.*nH*np.pi*tau)
+#        CB = np.cos(2.*nH*np.pi*tau)
+#        A = SA[np.newaxis,np.newaxis,:]*fsin[:,:,np.newaxis]
+#        B = CB[np.newaxis,np.newaxis,:]*fcos[:,:,np.newaxis]
+#        return A+B
+#        
+#    def posFourier(tau,nH,psin,pcos):
+#        SA = np.sin(2*nH*np.pi*tau)
+#        CB = np.cos(2*nH*np.pi*tau)
+#        A = SA[np.newaxis,np.newaxis,:]*psin[:,:,np.newaxis]
+#        B = CB[np.newaxis,np.newaxis,:]*pcos[:,:,np.newaxis]
+#        return A+B    
+#
+#    def posSawtooth(tau,Toff,slopes):
+#        Tau = (tau-Toff[:,np.newaxis])%1.
+#        A = slopes[:,:,np.newaxis]*Tau
+#        return A
+#    
+#    def posZigZag(tau,Toff,slopes):
+#        Tau = (tau-Toff[:,np.newaxis])%1.
+#        A = np.where(Tau <= 0.5,slopes[:,:,np.newaxis]*Tau,slopes[:,:,np.newaxis]*(1.-Tau))
+#        return A
+#        
+#    print 'super space group: ',SSGData['SSpGrp']
+#    CSI = {'Sfrac':[[[1,0],[2,0]],[[1.,0.],[1.,0.]]],
+#        'Spos':[[[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],
+#            [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]],    #sin & cos
+#        'Sadp':[[[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0], 
+#            [7,0,0],[8,0,0],[9,0,0],[10,0,0],[11,0,0],[12,0,0]],
+#            [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.],
+#            [1.,0.,0.],[1.,0.,0.],[1.,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]],
+#        'Smag':[[[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],
+#            [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]],}
+#    xyz = np.array(XYZ)%1.
+#    xyzt = np.array(XYZ+[0,])%1.
+#    SGOps = copy.deepcopy(SGData['SGOps'])
+#    siteSym = SytSym(XYZ,SGData)[0].strip()
+#    print 'siteSym: ',siteSym
+#    if siteSym == '1':   #"1" site symmetry
+#        if debug:
+#            return CSI,None,None,None,None
+#        else:
+#            return CSI
+#    elif siteSym == '-1':   #"-1" site symmetry
+#        CSI['Sfrac'][0] = [[1,0],[0,0]]
+#        CSI['Spos'][0] = [[1,0,0],[2,0,0],[3,0,0], [0,0,0],[0,0,0],[0,0,0]]
+#        CSI['Sadp'][0] = [[0,0,0],[0,0,0],[0,0,0],[0,0,0],[0,0,0],[0,0,0], 
+#        [1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0]]
+#        if debug:
+#            return CSI,None,None,None,None
+#        else:
+#            return CSI
+#    SSGOps = copy.deepcopy(SSGData['SSGOps'])
+#    #expand ops to include inversions if any
+#    if SGData['SGInv']:
+#        for op,sop in zip(SGData['SGOps'],SSGData['SSGOps']):
+#            SGOps.append([-op[0],-op[1]%1.])
+#            SSGOps.append([-sop[0],-sop[1]%1.])
+#    #build set of sym ops around special poasition        
+#    SSop = []
+#    Sop = []
+#    Sdtau = []
+#    for iop,Op in enumerate(SGOps):         
+#        nxyz = (np.inner(Op[0],xyz)+Op[1])%1.
+#        if np.allclose(xyz,nxyz,1.e-4) and iop and MT2text(Op).replace(' ','') != '-X,-Y,-Z':
+#            SSop.append(SSGOps[iop])
+#            Sop.append(SGOps[iop])
+#            ssopinv = nl.inv(SSGOps[iop][0])
+#            mst = ssopinv[3][:3]
+#            epsinv = ssopinv[3][3]
+#            Sdtau.append(np.sum(mst*(XYZ-SGOps[iop][1])-epsinv*SSGOps[iop][1][3]))
+#    SdIndx = np.argsort(np.array(Sdtau))     # just to do in sensible order
+#    OpText =  [MT2text(s).replace(' ','') for s in Sop]         #debug?
+#    SSOpText = [SSMT2text(ss).replace(' ','') for ss in SSop]   #debug?
+#    print 'special pos super operators: ',SSOpText
+#    #setup displacement arrays
+#    tau = np.linspace(0,1,49,True)
+#    delt2 = np.eye(2)*0.001
+#    delt4 = np.eye(4)*0.001
+#    delt6 = np.eye(6)*0.001
+#    delt12 = np.eye(12)*0.0001
+#    #make modulation arrays - one parameter at a time
+#    #site fractions
+#    CSI['Sfrac'] = [np.zeros((2),dtype='i'),np.ones(2)]
+#    if 'Crenel' in waveType:
+#        dF = fracCrenel(tau,delt2[:1],delt2[1:]).squeeze()
+#    else:
+#        dF = fracFourier(tau,nH,delt2[:1],delt2[1:]).squeeze()
+#    dFT = np.zeros_like(dF)
+#    #positions        
+#    if 'Fourier' in waveType:
+#        dX = posFourier(tau,nH,delt6[:3],delt6[3:]) #+np.array(XYZ)[:,np.newaxis,np.newaxis]
+#          #3x6x12 modulated position array (X,Spos,tau)& force positive
+#        CSI['Spos'] = [np.zeros((6,3),dtype='i'),np.zeros((6,3))]
+#    elif waveType == 'Sawtooth':
+#        CSI['Spos'] = [np.array([[1,],[2,],[3,],[4,]]),np.array([[1.0,],[1.0,],[1.0,],[1.0,]])]
+#    elif waveType == 'ZigZag':
+#        CSI['Spos'] = [np.array([[1,],[2,],[3,],[4,]]),np.array([[1.0,],[1.0,],[1.0,],[1.0,]])]
+#    #anisotropic thermal motion
+#    dU = posFourier(tau,nH,delt12[:6],delt12[6:])                  #Uij modulations - 6x12x12 array
+#    CSI['Sadp'] = [np.zeros((12,3),dtype='i'),np.zeros((12,3))]
+#        
+#    FSC = np.ones(2,dtype='i')
+#    VFSC = np.ones(2)
+#    XSC = np.ones(6,dtype='i')
+#    USC = np.ones(12,dtype='i')
+#    dFTP = []
+#    dXTP = []
+#    dUTP = []
+#    for i in SdIndx:
+#        sop = Sop[i]
+#        ssop = SSop[i]
+#        fsc = np.ones(2,dtype='i')
+#        xsc = np.ones(6,dtype='i')
+#        ssopinv = nl.inv(ssop[0])
+#        mst = ssopinv[3][:3]
+#        epsinv = ssopinv[3][3]
+#        sdet = nl.det(sop[0])
+#        ssdet = nl.det(ssop[0])
+#        dtau = mst*(XYZ-sop[1])-epsinv*ssop[1][3]
+#        dT = 1.0
+#        if np.any(dtau%.5):
+#            dT = np.tan(np.pi*np.sum(dtau%.5))
+#        tauT = np.inner(mst,XYZ-sop[1])+epsinv*(tau-ssop[1][3])
+#        if waveType == 'Fourier':
+#            dXT = posFourier(np.sort(tauT),nH,delt6[:3],delt6[3:])   #+np.array(XYZ)[:,np.newaxis,np.newaxis]
+#        elif waveType == 'Sawtooth':
+#            dXT = posSawtooth(tauT,delt4[0],delt4[1:])+np.array(XYZ)[:,np.newaxis,np.newaxis]
+#        elif waveType == 'ZigZag':
+#            dXT = posZigZag(tauT,delt4[0],delt4[1:])+np.array(XYZ)[:,np.newaxis,np.newaxis]            
+#        dXT = np.inner(sop[0],dXT.T)
+#        dXT = np.swapaxes(dXT,1,2)
+#        dXT[:,:3,:] *= ssdet
+#        dXTP.append(dXT)
+#        if waveType == 'Fourier':
+#            if np.any(dtau%.5) and ('1/2' in SSGData['modSymb'] or '1' in SSGData['modSymb']):
+#                CSI['Spos'] = [[[1,0,0],[2,0,0],[3,0,0], [1,0,0],[2,0,0],[3,0,0]],
+#                    [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]]                    
+#                if '(x)' in siteSym:
+#                    CSI['Spos'][1][3:] = [1./dT,0.,0.],[-dT,0.,0.],[-dT,0.,0.]
+#                    if 'm' in siteSym and len(SdIndx) == 1:
+#                        CSI['Spos'][1][3:] = [-dT,0.,0.],[1./dT,0.,0.],[1./dT,0.,0.]
+#                elif '(y)' in siteSym:
+#                    CSI['Spos'][1][3:] = [-dT,0.,0.],[1./dT,0.,0.],[-dT,0.,0.]
+#                    if 'm' in siteSym and len(SdIndx) == 1:
+#                        CSI['Spos'][1][3:] = [1./dT,0.,0.],[-dT,0.,0.],[1./dT,0.,0.]
+#                elif '(z)' in siteSym:
+#                    CSI['Spos'][1][3:] = [-dT,0.,0.],[-dT,0.,0.],[1./dT,0.,0.]
+#                    if 'm' in siteSym and len(SdIndx) == 1:
+#                        CSI['Spos'][1][3:] = [1./dT,0.,0.],[1./dT,0.,0.],[-dT,0.,0.]
+#                for i in range(3):
+#                    if not XSC[i]:
+#                        CSI['Spos'][0][i] = [0,0,0]
+#                        CSI['Spos'][1][i] = [0.,0.,0.]
+#                        CSI['Spos'][0][i+3] = [0,0,0]
+#                        CSI['Spos'][1][i+3] = [0.,0.,0.]
+#            else:
+#                for i in range(3):
+#                    if np.allclose(dX[i,i,:],dXT[i,i,:]*sdet):
+#                        xsc[i] = 1
+#                    else:
+#                        xsc[i] = 0
+#                    if np.allclose(dX[i,i+3,:],dXT[i,i+3,:]):
+#                        xsc[i+3] = 1
+#                    else:
+#                        xsc[i+3] = 0
+#            XSC &= xsc
+#            
+#        fsc = np.ones(2,dtype='i')
+#        if 'Crenel' in waveType:
+#            dFT = fracCrenel(tauT,delt2[:1],delt2[1:]).squeeze()
+#            fsc = [1,1]
+#        else:
+#            dFT = fracFourier(tauT,nH,delt2[:1],delt2[1:]).squeeze()
+#            dFT = nl.det(sop[0])*dFT
+#            dFT = dFT[:,np.argsort(tauT)]
+#            dFT[0] *= ssdet
+#            dFT[1] *= sdet
+#            dFTP.append(dFT)
+#        
+#            if np.any(dtau%.5) and ('1/2' in SSGData['modSymb'] or '1' in SSGData['modSymb']):
+#                fsc = [1,1]
+#                CSI['Sfrac'] = [[[1,0],[1,0]],[[1.,0.],[1/dT,0.]]]
+#                for i in range(2):
+#                    if not FSC[i]:
+#                        CSI['Sfrac'][0][i] = [0,0]
+#                        CSI['Sfrac'][1][i] = [0.,0.]
+#            else:
+#                for i in range(2):
+#                    if np.allclose(dF[i,:],dFT[i,:],atol=1.e-6):
+#                        fsc[i] = 1
+#                    else:
+#                        fsc[i] = 0
+#        FSC &= fsc
+#            
+#        usc = np.ones(12,dtype='i')
+#        dUT = posFourier(tauT,nH,delt12[:6],delt12[6:])                  #Uij modulations - 6x12x49 array
+#        dUijT = np.rollaxis(np.rollaxis(np.array(Uij2U(dUT)),3),3)    #convert dUT to 12x49x3x3 
+#        dUijT = np.rollaxis(np.inner(np.inner(sop[0],dUijT),sop[0].T),3)
+#        dUT = np.array(U2Uij(dUijT))
+#        dUT = dUT[:,:,np.argsort(tauT)]
+#        dUTP.append(dUT)
+#        if np.any(dtau%.5) and ('1/2' in SSGData['modSymb'] or '1' in SSGData['modSymb']):
+#            CSI['Sadp'] = [[[1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0], 
+#            [1,0,0],[2,0,0],[3,0,0],[4,0,0],[5,0,0],[6,0,0]],
+#            [[1.,0.,0.],[1.,0.,0.],[1.,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.],
+#            [1./dT,0.,0.],[1./dT,0.,0.],[1./dT,0.,0.], [1.,0.,0.],[1.,0.,0.],[1.,0.,0.]]]
+#            if '(x)' in siteSym:
+#                CSI['Sadp'][1][9:] = [-dT,0.,0.],[-dT,0.,0.],[1./dT,0.,0.]
+#            elif '(y)' in siteSym:
+#                CSI['Sadp'][1][9:] = [-dT,0.,0.],[1./dT,0.,0.],[-dT,0.,0.]
+#            elif '(z)' in siteSym:
+#                CSI['Sadp'][1][9:] = [1./dT,0.,0.],[-dT,0.,0.],[-dT,0.,0.]
+#            for i in range(6):
+#                if not USC[i]:
+#                    CSI['Sadp'][0][i] = [0,0,0]
+#                    CSI['Sadp'][1][i] = [0.,0.,0.]
+#                    CSI['Sadp'][0][i+6] = [0,0,0]
+#                    CSI['Sadp'][1][i+6] = [0.,0.,0.]
+#        else:
+#                        
+#            for i in range(6):
+#                if np.allclose(dU[i,i,:],dUT[i,i,:]*sdet):
+#                    usc[i] = 1
+#                else:
+#                    usc[i] = 0
+#                if np.allclose(dU[i,i+6,:],dUT[i,i+6,:]):
+#                    usc[i+6] = 1
+#                else:
+#                    usc[i+6] = 0
+#            if '4/m' in siteSym and np.any(dUT[0,1,:]):
+#                CSI['Sadp'][0][6:8] = [[12,0,0],[12,0,0]]
+#                if ssop[1][3]:
+#                    CSI['Sadp'][1][6:8] = [[1.,0.,0.],[-1.,0.,0.]]
+#                    usc[9] = 1
+#                else:
+#                    CSI['Sadp'][1][6:8] = [[1.,0.,0.],[1.,0.,0.]]
+#                    usc[9] = 0
+#            elif '4' in siteSym and np.any(dUT[0,1,:]):
+#                CSI['Sadp'][0][6:8] = [[12,0,0],[12,0,0]]
+#                CSI['Sadp'][0][:2] = [[11,0,0],[11,0,0]]
+#                if ssop[1][3]:
+#                    CSI['Sadp'][1][:2] = [[1.,0.,0.],[-1.,0.,0.]]
+#                    CSI['Sadp'][1][6:8] = [[1.,0.,0.],[-1.,0.,0.]]
+#                    usc[3] = 1
+#                    usc[9] = 1
+#                else:
+#                    CSI['Sadp'][1][:2] = [[1.,0.,0.],[1.,0.,0.]]
+#                    CSI['Sadp'][1][6:8] = [[1.,0.,0.],[1.,0.,0.]]
+#                    usc[3] = 0                
+#                    usc[9] = 0
+#            print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,usc
+#        USC &= usc
+#    print dtau
+#    print FSC
+#    print XSC
+#    print USC
+#    if not np.any(dtau%.5):
+#        n = -1
+#        for i,U in enumerate(USC):
+#            if U:
+#                n += 1
+#                CSI['Sadp'][0][i][0] = n+1
+#                CSI['Sadp'][1][i][0] = 1.0
+#        if waveType == 'Fourier':
+#            n = -1
+#            for i,X in enumerate(XSC):
+#                if X:
+#                    n += 1
+#                    CSI['Spos'][0][i][0] = n+1
+#                    CSI['Spos'][1][i][0] = 1.0
+#        n = -1
+#        for i,F in enumerate(FSC):
+#            if F:
+#                n += 1
+#                CSI['Sfrac'][0][i] = n+1
+#                CSI['Sfrac'][1][i] = 1.0
+#            else:
+#                CSI['Sfrac'][0][i] = 0
+#                CSI['Sfrac'][1][i] = 0.            
+#    if debug:
+#        return CSI,[tau,tauT],[dF,dFTP],[dX,dXTP],[dU,dUTP]
+#    else:
+#        return CSI
+#
 def GetSSfxuinel(waveType,nH,XYZ,SGData,SSGData,debug=False):
     
@@ -1444 +1737 @@
     
     def fracCrenel(tau,Toff,Twid):
-        Tau = (tau-Toff)%1.
-        A = np.where(Tau<Twid,1.,0.)
+        Tau = (tau-Toff[:,np.newaxis])%1.
+        A = np.where(Tau<Twid[:,np.newaxis],1.,0.)
         return A
         
@@ -1463 +1756 @@
 
     def posSawtooth(tau,Toff,slopes):
-        Tau = (tau-Toff[:,np.newaxis])%1.
-        A = slopes[:,:,np.newaxis]*Tau
+        Tau = (tau-Toff)%1.
+        A = slopes[:,np.newaxis]*Tau
         return A
     
     def posZigZag(tau,Toff,slopes):
-        Tau = (tau-Toff[:,np.newaxis])%1.
-        A = np.where(Tau <= 0.5,slopes[:,:,np.newaxis]*Tau,slopes[:,:,np.newaxis]*(1.-Tau))
+        Tau = (tau-Toff)%1.
+        A = np.where(Tau <= 0.5,slopes[:,np.newaxis]*Tau,slopes[:,np.newaxis]*(1.-Tau))
         return A
         
@@ -1531 +1824 @@
         
     def DoXYZ():
+        delt4 = np.ones(4)*0.001
         delt6 = np.eye(6)*0.001
         if 'Fourier' in waveType:
@@ -1537 +1831 @@
             CSI = [np.zeros((6,3),dtype='i'),np.zeros((6,3))]
         elif waveType == 'Sawtooth':
-            CSI = [np.array([[1,],[2,],[3,],[4,]]),np.array([[1.0,],[1.0,],[1.0,],[1.0,]])]
+            dX = posSawtooth(tau,delt4[0],delt4[1:])
+            CSI = [np.array([[1,0,0],[2,0,0],[3,0,0],[4,0,0]]),
+                np.array([[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0]])]
         elif waveType == 'ZigZag':
-            CSI = [np.array([[1,],[2,],[3,],[4,]]),np.array([[1.0,],[1.0,],[1.0,],[1.0,]])]
+            dX = posZigZag(tau,delt4[0],delt4[1:])
+            CSI = [np.array([[1,0,0],[2,0,0],[3,0,0],[4,0,0]]),
+                np.array([[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0],[1.0,.0,.0]])]
         XSC = np.ones(6,dtype='i')
         dXTP = []
@@ -1561 +1859 @@
                 dXT = posSawtooth(tauT,delt4[0],delt4[1:])+np.array(XYZ)[:,np.newaxis,np.newaxis]
             elif waveType == 'ZigZag':
-                dXT = posZigZag(tauT,delt4[0],delt4[1:])+np.array(XYZ)[:,np.newaxis,np.newaxis]            
-            dXT = np.inner(sop[0],dXT.T)
-            dXT = np.swapaxes(dXT,1,2)
-            dXT[:,:3,:] *= ssdet
+                dXT = posZigZag(tauT,delt4[0],delt4[1:])+np.array(XYZ)[:,np.newaxis,np.newaxis] 
+            dXT = np.inner(sop[0],dXT.T)    # X modulations array(3x6x49) -> array(3x49x6)
+            dXT = np.swapaxes(dXT,1,2)      # back to array(3x6x49)
+            dXT[:,:3,:] *= (ssdet*sdet)            # modify the sin component
             dXTP.append(dXT)
+#            print np.sum(dX**2,axis=-1)*1e5
+#            print np.sum(dXT**2,axis=-1)*1e5
             if waveType == 'Fourier':
                 if np.any(dtau%.5) and ('1/2' in SSGData['modSymb'] or '1' in SSGData['modSymb']):
@@ -1586 +1886 @@
                         CSI[0] = [[1,0,0],[1,0,0],[2,0,0], [1,0,0],[1,0,0],[2,0,0]]
                         CSI[1][3:] = [[1./dT,0.,0.],[1./dT,0.,0.],[-dT,0.,0.]]
-                elif np.allclose(dX[0,0,:],dXT[0,1,:]*sdet):
-                    if 'xy' in siteSym or '+-0' in siteSym:
-                        CSI[0][3:5] = [[12,0,0],[12,0,0]]
-                        CSI[1][3:5] = [[1.,0,0],[-sdet,0,0]]
+                elif '(xy)' in siteSym or '(+-0)' in siteSym:
+                    mul = 1
+                    if '(xy)' in siteSym:
+                        mul = -1
+                    if np.allclose(dX[0,0,:],dXT[1,0,:]*mul):
+                        CSI[0][3:5] = [[11,0,0],[11,0,0]]
+                        CSI[1][3:5] = [[1.,0,0],[mul,0,0]]
                         xsc[3:5] = 0
+                    if np.allclose(dX[0,3,:],dXT[0,4,:]*mul):
+                        CSI[0][:2] = [[12,0,0],[12,0,0]]
+                        CSI[1][:2] = [[1.,0,0],[mul,0,0]]
+                        xsc[:2] = 0
                 else:
                     for i in range(3):
-                        if np.allclose(dX[i,i,:],dXT[i,i,:]*sdet):
-                            xsc[i] = 1
-                        else:
+                        if not np.allclose(dX[i,i,:],dXT[i,i,:]):
                             xsc[i] = 0
-                        if np.allclose(dX[i,i+3,:],dXT[i,i+3,:]):
-                            xsc[i+3] = 1
-                        else:
+                        if not np.allclose(dX[i,i+3,:],dXT[i,i+3,:]):
                             xsc[i+3] = 0
                 XSC &= xsc
                 print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,xsc
-        n = -1
-        print XSC
-        for i,X in enumerate(XSC):
-            if X:
-                n += 1
-                CSI[0][i][0] = n+1
-                CSI[1][i][0] = 1.0
+        if waveType == 'Fourier':
+            n = -1
+            print XSC
+            for i,X in enumerate(XSC):
+                if X:
+                    n += 1
+                    CSI[0][i][0] = n+1
+                    CSI[1][i][0] = 1.0
         
         return CSI,dX,dXTP
         
     def DoUij():
+        tau = np.linspace(0,1,49,True)
         delt12 = np.eye(12)*0.0001
         dU = posFourier(tau,nH,delt12[:6],delt12[6:])                  #Uij modulations - 6x12x12 array
@@ -1635 +1940 @@
             dUT = posFourier(tauT,nH,delt12[:6],delt12[6:])                  #Uij modulations - 6x12x49 array
             dUijT = np.rollaxis(np.rollaxis(np.array(Uij2U(dUT)),3),3)    #convert dUT to 12x49x3x3 
-            dUijT = np.rollaxis(np.inner(np.inner(sop[0],dUijT),sop[0].T),3)
-            dUT = np.array(U2Uij(dUijT))
+            dUijT = np.rollaxis(np.inner(np.inner(sop[0],dUijT),sop[0].T),3) #transform by sop - 3x3x12x49
+            dUT = np.array(U2Uij(dUijT))    #convert to 6x12x49
             dUT = dUT[:,:,np.argsort(tauT)]
             dUTP.append(dUT)
@@ -1666 +1971 @@
             else:                        
                 for i in range(6):
-                    if np.allclose(dU[i,i,:],-dUT[i,i,:]):
-                        usc[i] = 1
-                    else:
+                    if not np.allclose(dU[i,i,:],dUT[i,i,:]*sdet):  #sin part
                         usc[i] = 0
-                    if np.allclose(dU[i,i+6,:],dUT[i,i+6,:]):
-                        usc[i+6] = 1
-                    else:
+                    if not np.allclose(dU[i,i+6,:],dUT[i,i+6,:]):   #cos part
                         usc[i+6] = 0
-                if np.any(dUT[0,1,:]):
+                if np.any(dUT[1,0,:]):
                     if '4/m' in siteSym:
                         CSI[0][6:8] = [[12,0,0],[12,0,0]]
@@ -1702 +2003 @@
                     elif 'xy' in siteSym or '+-0' in siteSym:
                         if np.allclose(dU[0,0,:],dUT[0,1,:]*sdet):
-                            print np.allclose(dU[0,0,:],dUT[0,1,:]*sdet),sdet
                             CSI[0][4:6] = [[12,0,0],[12,0,0]]
                             CSI[0][6:8] = [[11,0,0],[11,0,0]]
@@ -1712 +2012 @@
                 print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,usc
             USC &= usc
+        print USC
         if not np.any(dtau%.5):
             n = -1
@@ -1790 +2091 @@
     CSI['Sadp'][0] = orderParms(CSI['Sadp'][0])            
     if debug:
-        return CSI,[tau,tau],[dF,dFTP],[dX,dXTP],[dU,dUTP]
+        return CSI,tau,[dF,dFTP],[dX,dXTP],[dU,dUTP]
     else:
         return CSI