Changeset 3830

Timestamp:

Feb 27, 2019 10:20:33 AM (5 years ago)

Author:

vondreele

Message:

modify makeRing to allow optionally a multiplier on number of steps around diffraction ring.
Used to make 5x (i.e. 0.2mm steps) number of steps for ring intensity plot
fix error in modulated magnetic centering ops 4th dimension
math for making mag modulations now correct in SStructureFactor

Location:

trunk

Files:

• GSASIIimage.py (modified) (3 diffs)
• GSASIIspc.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (4 diffs)

trunk/GSASIIimage.py

@@ -229 +229 @@
         return 0,0,0,0      
     
-def makeRing(dsp,ellipse,pix,reject,scalex,scaley,image):
+def makeRing(dsp,ellipse,pix,reject,scalex,scaley,image,mul=1):
     'Needs a doc string'
     def ellipseC():
@@ -245 +245 @@
     sphi = sind(phi-90.)
     ring = []
-    C = int(ellipseC())         #ring circumference
+    C = int(ellipseC())*mul         #ring circumference in mm
     azm = []
     for i in range(0,C,1):      #step around ring in 1mm increments
@@ -1129 +1129 @@
         if len(Ring):
             ellipse = FitEllipse(R['ImxyObs'].T)
-            ringxy,ringazm = makeRing(ring['Dcalc'],ellipse,0,0.,scalex,scaley,Image)
+            ringxy,ringazm = makeRing(ring['Dcalc'],ellipse,0,0.,scalex,scaley,Image,5)
             ring['ImxyCalc'] = np.array(ringxy).T[:2]
             ringint = np.array([float(Image[int(x*scalex),int(y*scaley)]) for y,x in np.array(ringxy)[:,:2]])
             ringint /= np.mean(ringint)
-            print (' %s %.3f %s %.3f'%('d-spacing',ring['Dcalc'],'sig(MRD):',np.sqrt(np.var(ringint))))
+            print (' %s %.3f %s %.3f %s %d'%('d-spacing',ring['Dcalc'],'sig(MRD):',np.sqrt(np.var(ringint)),'# points:',len(ringint)))
             RingsAI.append(np.array(zip(ringazm,ringint)).T)
     return RingsAI

trunk/GSASIIspc.py

@@ -1662 +1662 @@
     for icen,cen in enumerate(SGData['SGCen']):
         SSCen[icen,0:3] = cen
-    SSGData['SSGCen'] = SSCen
+    if 'BNSlattsym' in SGData and '_' in SGData['BNSlattsym'][0]:
+        Ncen = len(SGData['SGCen'])
+        for icen in range(Ncen//2,Ncen):
+            SSCen[icen,3] = 0.5
+    SSGData['SSGCen'] = SSCen%1.
     SSGData['SSGOps'] = []
     for iop,op in enumerate(SGData['SGOps']):

trunk/GSASIIstrMath.py

@@ -1483 +1483 @@
     '''
     phfx = pfx.split(':')[0]+hfx
-    g = nl.inv(G)
     ast = np.sqrt(np.diag(G))
-    ainv = np.sqrt(np.diag(g))
     GS = G/np.outer(ast,ast)
-    Ginv = g/np.outer(ainv,ainv)
     uAmat = G2lat.Gmat2AB(GS)[0]
     Mast = twopisq*np.multiply.outer(ast,ast)    
@@ -1496 +1493 @@
     SSGMT = np.array([ops[0].T for ops in SSGData['SSGOps']])
     SSGT = np.array([ops[1] for ops in SSGData['SSGOps']])
+    SSCen = SSGData['SSGCen']
     FFtables = calcControls['FFtables']
     BLtables = calcControls['BLtables']
@@ -1511 +1509 @@
     modQ = np.array([parmDict[pfx+'mV0'],parmDict[pfx+'mV1'],parmDict[pfx+'mV2']])
 
-    if parmDict[pfx+'isMag']:       #TODO: fix the math
+    if parmDict[pfx+'isMag']:       #This part correct for making modulated mag moments on equiv atoms
         GSdata = np.inner(Gdata.T,np.swapaxes(SGMT,1,2))  #apply sym. ops.--> Natm,Nops,Nxyz
-        MSmod = np.array([np.roll(Mmod,int(ngl*ssgt[3]),2) for ssgt in SSGT])   #Nops,Natm,Ntau,Mxyz
+        MSmod = np.array([np.roll(Mmod+Gdata.T[:,nxs,:],-int(round(ngl*ssgt[3])),2) for ssgt in SSGT])   #Nops,Natm,Ntau,Mxyz
         if SGData['SGInv'] and not SGData['SGFixed']:   #inversion if any
             GSdata = np.hstack((GSdata,-GSdata))      
             MSmod = np.vstack((MSmod,-MSmod))
-        GSdata = np.hstack([GSdata for icen in range(Ncen)])        #dup over cell centering
-        MSmod = np.vstack([MSmod for icen in range(Ncen)])        #dup over cell centering - right??
+        GSdata = np.hstack([GSdata for cen in SSCen])        #dup over cell centering - Natm,Nops,Mxyz
+        MSmod = np.vstack([np.roll(MSmod,-int(round(ngl*cen[3])),2) for cen in SSCen])        #dup over cell centering - right??
         
-        GSdata = GSdata[:,:,nxs,:]+np.swapaxes(MSmod,0,1)         #Natm,Nops,Ntau,Mxyz
-        GSdata = SGData['MagMom'][nxs,:,nxs,nxs]*GSdata   #flip vectors according to spin flip * det(opM)
-        mXYZ = np.array([[xyz[0] for xyz in list(G2spc.GenAtom(xyz,SGData,All=True,Move=True))] for xyz in (Xdata+dXdata).T])
-        mXYZ = np.array(np.inner(mXYZ,modQ)*ngl,dtype=int)
-        RGSdata = np.array([[np.roll(GSdata[i,j],mXYZ[i,j],0) for j in range(mXYZ.shape[1])] for i in range(mXYZ.shape[0])])
-        Kdata = np.inner(RGSdata,uAmat).T     #Cartesian unit vectors
-        SMag = np.sqrt(np.sum(Kdata**2,axis=0))
-        Kdata /= SMag      #mxyz,ntau,nops,natm
+#another try - keep MSmod separated & calc Kdata without modulation
+        GSdata = SGData['MagMom'][nxs,:,nxs]*GSdata   #flip vectors according to spin flip * det(opM)
+        Kdata = np.inner(GSdata,uAmat).T     #Cartesian unit vectors
+        SMag = np.sqrt(np.sum(Kdata**2,axis=0))     #magnitude of fixed part of moment
+        Kdata /= SMag      #mxyz,nops,natm- unit Cart. vector for fixed component of moment
+        
+# GSMdata has modulation        
+        GSMdata = np.swapaxes(MSmod,0,1)         #Natm,Nops,Ntau,Mxyz
+        mXYZ = np.array([[xyz[0] for xyz in list(G2spc.GenAtom(xyz,SGData,All=True,Move=True))] for xyz in (Xdata+dXdata).T])%1.
+        mXYZ = np.array(np.rint(ngl*np.inner(mXYZ,modQ)),dtype=int)
+        RGSdata = np.array([[np.roll(GSMdata[i,j],-mXYZ[i,j],0) for j in range(mXYZ.shape[1])] for i in range(mXYZ.shape[0])])
+        KMdata = np.inner(RGSdata,uAmat).T     #Cartesian unit vectors
+        SMMag = np.sqrt(np.sum(KMdata**2,axis=0))
+        KMdata /= SMMag      #mxyz,ntau,nops,natm
 
     FF = np.zeros(len(Tdata))
@@ -1603 +1607 @@
             HM = np.inner(Bmat,HP.T)                             #put into cartesian space
             HM = HM/np.sqrt(np.sum(HM**2,axis=0))               #Gdata = MAGS & HM = UVEC in magstrfc.for both OK
-            eDotK = np.sum(HM[:,:,nxs,nxs,nxs]*Kdata[:,nxs,:,:,:],axis=0)
-            Q = HM[:,:,nxs,nxs,nxs]*eDotK[nxs,:,:,:,:]-Kdata[:,nxs,:,:,:] #Mxyz,Nref,Ntau,Nop,Natm
+#            eDotK = np.sum(HM[:,:,nxs,nxs]*Kdata[:,nxs,:,:],axis=0)
+            eDotKM = np.sum(HM[:,:,nxs,nxs,nxs]*KMdata[:,nxs,:,:,:],axis=0)
+#            Q = HM[:,:,nxs,nxs]*eDotK[nxs,:,:,:]-Kdata[:,nxs,:,:] #Mxyz,Nref,Nop,Natm
+            QM = HM[:,:,nxs,nxs,nxs]*eDotKM[nxs,:,:,:,:]-KMdata[:,nxs,:,:,:] #Mxyz,Nref,Nop,Natm
 
-            fam = (Q*TMcorr[nxs,:,nxs,nxs,:]*cosm[nxs,:,nxs,:,:]*SMag[nxs,nxs,:,:,:])   #Mxyz,Nref,Ntau,Nop,Natm
-            fbm = (Q*TMcorr[nxs,:,nxs,nxs,:]*sinm[nxs,:,nxs,:,:]*SMag[nxs,nxs,:,:,:])
+#            fam = Q*TMcorr[nxs,:,nxs,:]*cosm[nxs,:,:,:]*SMag[nxs,nxs,:,:]  #Mxyz,Nref,Nop,Natm
+#            fbm = Q*TMcorr[nxs,:,nxs,:]*sinm[nxs,:,:,:]*SMag[nxs,nxs,:,:]
             
-            fas = np.sum(np.sum(fam,axis=-1),axis=-1)/ngl      #xyz,Nref,ntau; sum ops & atoms
-            fbs = np.sum(np.sum(fbm,axis=-1),axis=-1)/ngl      #ditto
+            fam = QM*TMcorr[nxs,:,nxs,nxs,:]*cosm[nxs,:,nxs,:,:]*SMMag[nxs,nxs,:,:,:]/2.    #Mxyz,Nref,Ntau,Nops,Natm
+            fbm = QM*TMcorr[nxs,:,nxs,nxs,:]*sinm[nxs,:,nxs,:,:]*SMMag[nxs,nxs,:,:,:]/2.
             
-            refl.T[10] = np.sum(np.sum(fas,axis=-1),axis=0)**2+np.sum(np.sum(fbs,axis=-1),axis=0)**2    #square of sums
+            fams = np.sum(fam**2,axis=2)/ngl
+            fbms = np.sum(fbm**2,axis=2)/ngl
+            
+            fas = np.sum(np.sum(fams,axis=-1),axis=-1)      #xyz,Nref; sum ops & atoms
+            fbs = np.sum(np.sum(fbms,axis=-1),axis=-1)
+            
+            refl.T[10] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2    #square of sums
 #            refl.T[11] = mphase[:,0,0]  #ignore f' & f"