Changeset 5009 for trunk

Timestamp:

Aug 5, 2021 8:52:37 AM (4 years ago)

Author:

vondreele

Message:

add 'det2thet' to image importers data dict.

Location:

trunk

Files:

• GSASIImath.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (3 diffs)
• imports/G2img_1TIF.py (modified) (1 diff)
• imports/G2img_ADSC.py (modified) (1 diff)
• imports/G2img_CheMin.py (modified) (1 diff)
• imports/G2img_GE.py (modified) (1 diff)
• imports/G2img_HDF5.py (modified) (1 diff)
• imports/G2img_MAR.py (modified) (1 diff)
• imports/G2img_Rigaku.py (modified) (1 diff)
• imports/G2img_SFRM.py (modified) (1 diff)

trunk/GSASIImath.py ¶

@@ -1730 +1730 @@
     Am = np.array(MSSdata[3:]).T[:,0,:]   #atoms x cos mag mods; only 1 wave used
     Bm = np.array(MSSdata[:3]).T[:,0,:]   #...sin mag mods
-    SGMT = np.array([ops[0] for ops in SGData['SGOps']])        #not .T!!
+    SGMT = np.array([ops[0].T for ops in SGData['SGOps']])        #not .T!!
     Sinv = np.array([nl.inv(ops[0]) for ops in SSGData['SSGOps']])
     SGT = np.array([ops[1] for ops in SSGData['SSGOps']])
@@ -1744 +1744 @@
         Sinv = np.vstack((Sinv,Sinv))
         SGT = np.vstack((SGT,SGT+np.array([0.,0.,0.,.5])))%1.
+    AMR = np.swapaxes(np.inner(Am,SGMT),0,1)        #Nops,Natm,Mxyz
+    BMR = np.swapaxes(np.inner(Bm,SGMT),0,1) 
     epsinv = Sinv[:,3,3]
     mst = np.inner(Sinv[:,:3,:3],modQ)-epsinv[:,nxs]*modQ   #van Smaalen Eq. 3.3
     phi = np.inner((XYZ-SGT[:,:3][nxs,:,:]),modQ).T
     TA = np.sum(mst[nxs,:,:]*(XYZ-SGT[:,:3][nxs,:,:]),axis=-1).T
-    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs])-SGT[:,3][nxs,:,nxs]+phi[nxs,:,:]   #+,+,+ best for DyMnGe
+    phase =  TA[nxs,:,:] + epsinv[nxs,:,nxs]*(glTau[:,nxs,nxs]+phi[nxs,:,:])-SGT[:,3][nxs,:,nxs]
     psin = np.sin(twopi*phase)      #tau,ops,atms
     pcos = np.cos(twopi*phase)
-    MmodAR = Am[nxs,nxs,:,:]*pcos[:,:,:,nxs]    #Re cos term; tau,ops,atms, Mxyz
-    MmodBR = Bm[nxs,nxs,:,:]*psin[:,:,:,nxs]    #Re sin term
-    MmodAR = np.sum(SGMT[nxs,:,nxs,:,:]*MmodAR[:,:,:,nxs,:],axis=-1)
-    MmodBR = np.sum(SGMT[nxs,:,nxs,:,:]*MmodBR[:,:,:,nxs,:],axis=-1)
-    MmodAI = Am[nxs,nxs,:,:]*psin[:,:,:,nxs]    #Im cos term
-    MmodBI = Bm[nxs,nxs,:,:]*pcos[:,:,:,nxs]    #Im sin term
-    MmodAI = np.sum(SGMT[nxs,:,nxs,:,:]*MmodAI[:,:,:,nxs,:],axis=-1)
-    MmodBI = np.sum(SGMT[nxs,:,nxs,:,:]*MmodBI[:,:,:,nxs,:],axis=-1)
+    MmodAR = AMR[nxs,:,:,:]*pcos[:,:,:,nxs]         #Re cos term; tau,ops,atms, Mxyz
+    MmodBR = BMR[nxs,:,:,:]*psin[:,:,:,nxs]         #Re sin term
+    MmodAI = AMR[nxs,:,:,:]*psin[:,:,:,nxs]         #Im cos term
+    MmodBI = BMR[nxs,:,:,:]*pcos[:,:,:,nxs]         #Im sin term
     return MmodAR,MmodBR,MmodAI,MmodBI    #Ntau,Nops,Natm,Mxyz; Re, Im cos & sin parts
         

trunk/GSASIIstrMath.py ¶

@@ -1618 +1618 @@
             MF = refDict['FF']['MF'][iBeg:iFin].T[Tindx].T   #Nref,Natm
             TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Mdata*Fdata*MF/(2*Nops)     #Nref,Natm
-            HM = np.inner(Bmat,HP.T)                #put into cartesian space X||H,Z||H*L;
+            HM = np.inner(Bmat.T,HP.T)                #put into cartesian space X||H,Z||H*L;
             eM = (HM*refl.T[5]).T                   # normalize HP by d*    Nref,hkl=Unit vectors || Q
 
@@ -1627 +1627 @@
             fams = TMcorr[:,nxs,nxs,:,nxs]*SGData['MagMom'][nxs,nxs,:,nxs,nxs]*np.array([np.where(H[3,i]!=0,(
                 (MmodAR+H[3,i]*MmodBR)*cosm[i,nxs,:,:,nxs]+    
-                GamI[nxs,:,nxs,nxs]*(-MmodAI+H[3,i]*MmodBI)*sinm[i,nxs,:,:,nxs]),
+                GamI[nxs,:,nxs,nxs]*(MmodAI-H[3,i]*MmodBI)*sinm[i,nxs,:,:,nxs]),
                 0.) for i in range(mRef)])/2.          #Nref,Ntau,Nops,Natm,Mxyz
                         
             fbms = TMcorr[:,nxs,nxs,:,nxs]*SGData['MagMom'][nxs,nxs,:,nxs,nxs]*np.array([np.where(H[3,i]!=0,(
                 (MmodAR+H[3,i]*MmodBR)*sinm[i,nxs,:,:,nxs]+    
-                GamI[nxs,:,nxs,nxs]*(MmodAI-H[3,i]*MmodBI)*cosm[i,nxs,:,:,nxs]),
+                GamI[nxs,:,nxs,nxs]*(-MmodAI+H[3,i]*MmodBI)*cosm[i,nxs,:,:,nxs]),
                 0.) for i in range(mRef)])/2.          #Nref,Ntau,Nops,Natm,Mxyz
             
@@ -1640 +1640 @@
                                 
 #sum ops & atms                                
-            fasm = np.sum(np.sum(fams,axis=-2),axis=-2)    #Nref,Mxyz; sum ops & atoms
+            fasm = np.sum(np.sum(fams,axis=-2),axis=-2)    #Nref,Ntau,Mxyz; sum ops & atoms
             fbsm = np.sum(np.sum(fbms,axis=-2),axis=-2)
 # #put into cartesian space
-            facm = np.inner(fasm,uBmat)       #uBmat best fit for DyMnGe
-            fbcm = np.inner(fbsm,uBmat)
+            facm = np.inner(fasm,uAmat)       #uBmat best fit for DyMnGe
+            fbcm = np.inner(fbsm,uAmat)
 #form e.F dot product
             eDotFa = np.sum(eM[:,nxs,:]*facm,axis=-1)    #Nref,Ntau        

trunk/imports/G2img_1TIF.py ¶

@@ -360 +360 @@
     samplechangerpos = (not samplechangerpos) and 0.0 or samplechangerpos
     data = {'pixelSize':pixy,'wavelength':wavelength,'distance':distance,'center':center,'size':sizexy,
-            'setdist':distance,'PolaVal':[polarization,False],'samplechangerpos':samplechangerpos}
+            'setdist':distance,'PolaVal':[polarization,False],'samplechangerpos':samplechangerpos,'det2theta':0.0}
     File.close()    
     return head,data,Npix,image

trunk/imports/G2img_ADSC.py ¶

@@ -71 +71 @@
                 center[1] = float(line.split('=')[1])
             head.append(line)
-    data = {'pixelSize':pixel,'wavelength':wave,'distance':distance,'center':center,'size':[size,size]}
+    data = {'pixelSize':pixel,'wavelength':wave,'distance':distance,'center':center,'size':[size,size],'det2theta':0.0}
     image = []
     pos = 512

trunk/imports/G2img_CheMin.py ¶

@@ -51 +51 @@
             pixy = list(self.Image.shape)
             sizexy = [40.,40.]
-            self.Data = {'wavelength': 1.78892, 'pixelSize': sizexy, 'distance': 18.0,'size':pixy}
+            self.Data = {'wavelength': 1.78892, 'pixelSize': sizexy, 'distance': 18.0,'size':pixy,'det2theta':0.0}
             self.Data['center'] = [pixy[0]*sizexy[0]/1000.,pixy[1]*sizexy[1]/2000.]
         self.LoadImage(ParentFrame,filename)

trunk/imports/G2img_GE.py ¶

@@ -195 +195 @@
             sum = False
     image = np.reshape(image,(sizexy[1],sizexy[0]))
-    data = {'pixelSize':[200.,200.],'wavelength':0.15,'distance':250.0,'center':[204.8,204.8],'size':sizexy}
+    data = {'pixelSize':[200.,200.],'wavelength':0.15,'distance':250.0,'center':[204.8,204.8],'size':sizexy,'det2theta':0.0}
     File.close()
     if GSASIIpath.GetConfigValue('debug'):

trunk/imports/G2img_HDF5.py ¶

@@ -133 +133 @@
         Npix = sizexy[0]*sizexy[1]
         data = {'pixelSize':[74.8,74.8],'wavelength':0.15,'distance':1000.,
-                'center':[sizexy[0]*0.1,sizexy[1]*0.1],'size':sizexy}
+                'center':[sizexy[0]*0.1,sizexy[1]*0.1],'size':sizexy,'det2theta':0.0}
         for item in self.Comments:
             name,val = item.split(':',1)

trunk/imports/G2img_MAR.py ¶

@@ -72 +72 @@
         if line: 
             head.append(line)
-    data = {'pixelSize':pixel,'wavelength':wave,'distance':distance,'center':center}
+    data = {'pixelSize':pixel,'wavelength':wave,'distance':distance,'center':center,'det2theta':0.0}
     for line in head:
         if 'FORMAT' in line[0:6]:

trunk/imports/G2img_Rigaku.py ¶

@@ -69 +69 @@
         pixSize = [50.,50.] 
     image = np.reshape(image,(sizexy[1],sizexy[0]))        
-    data = {'pixelSize':pixSize,'wavelength':1.5428,'distance':250.0,'center':[150.,150.],'size':sizexy}  
+    data = {'pixelSize':pixSize,'wavelength':1.5428,'distance':250.0,'center':[150.,150.],'size':sizexy,'det2theta':0.0}  
     File.close()    
     if imageOnly:

trunk/imports/G2img_SFRM.py ¶

@@ -116 +116 @@
     image = np.reshape(img,(sizexy[1],sizexy[0]))
     print ('import time: %.3f'%(time.time()-time0))
-    data = {'pixelSize':pixSize,'wavelength':wave,'distance':dist,'center':cent,
+    data = {'pixelSize':pixSize,'wavelength':wave,'distance':dist,'center':cent,,'det2theta':0.0,
             'size':sizexy,'target':target,'tilt':-twoth,'rotation':90.,'twoth':str(round(twoth,1))}
     data['pixLimit'] = 5