Changeset 1999
- Timestamp:
- Oct 12, 2015 9:12:45 AM (7 years ago)
- Location:
- trunk
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIlattice.py
r1947 r1999 273 273 """ 274 274 U = np.array([ 275 [U6[0], U6[3] /2., U6[4]/2.],276 [U6[3] /2., U6[1], U6[5]/2.],277 [U6[4] /2., U6[5]/2., U6[2]]])275 [U6[0], U6[3], U6[4]], 276 [U6[3], U6[1], U6[5]], 277 [U6[4], U6[5], U6[2]]]) 278 278 return U 279 279 … … 282 282 NB: there is a non numpy version in GSASIIspc: Uij2U 283 283 """ 284 U6 = np.array([U[0][0],U[1][1],U[2][2],U[0][1] *2.,U[0][2]*2.,U[1][2]*2.])284 U6 = np.array([U[0][0],U[1][1],U[2][2],U[0][1],U[0][2],U[1][2]]) 285 285 return U6 286 286 -
trunk/GSASIIstrMath.py
r1996 r1999 754 754 else: 755 755 if len(TwinLaw) > 1: 756 refl.T[9] = np.sum(fas[:,:,0] ,axis=0)**2+np.sum(fbs[:,:,0],axis=0)**2#FcT from primary twin element756 refl.T[9] = np.sum(fas[:,:,0]**2,axis=0)+np.sum(fbs[:,:,0]**2,axis=0) #FcT from primary twin element 757 757 refl.T[7] = np.sum(TwinFr*np.sum(TwMask[np.newaxis,:,:]*fas,axis=0)**2,axis=-1)+ \ 758 758 np.sum(TwinFr*np.sum(TwMask[np.newaxis,:,:]*fbs,axis=0)**2,axis=-1) #Fc sum over twins 759 759 refl.T[10] = atan2d(fbs[0].T[0],fas[0].T[0]) #ignore f' & f" 760 760 else: 761 refl.T[9] = np.sum(fas ,axis=0)**2+np.sum(fbs,axis=0)**2761 refl.T[9] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0) 762 762 refl.T[7] = np.copy(refl.T[9]) 763 763 refl.T[10] = atan2d(fbs[0],fas[0]) #ignore f' & f" … … 930 930 dFdvDict[pfx+'AU22:'+str(i)] = np.sum(dFdua.T[1][i]*TwinFr[:,np.newaxis],axis=0) 931 931 dFdvDict[pfx+'AU33:'+str(i)] = np.sum(dFdua.T[2][i]*TwinFr[:,np.newaxis],axis=0) 932 dFdvDict[pfx+'AU12:'+str(i)] = np.sum( 0.5*dFdua.T[3][i]*TwinFr[:,np.newaxis],axis=0)933 dFdvDict[pfx+'AU13:'+str(i)] = np.sum( 0.5*dFdua.T[4][i]*TwinFr[:,np.newaxis],axis=0)934 dFdvDict[pfx+'AU23:'+str(i)] = np.sum( 0.5*dFdua.T[5][i]*TwinFr[:,np.newaxis],axis=0)932 dFdvDict[pfx+'AU12:'+str(i)] = np.sum(dFdua.T[3][i]*TwinFr[:,np.newaxis],axis=0) 933 dFdvDict[pfx+'AU13:'+str(i)] = np.sum(dFdua.T[4][i]*TwinFr[:,np.newaxis],axis=0) 934 dFdvDict[pfx+'AU23:'+str(i)] = np.sum(dFdua.T[5][i]*TwinFr[:,np.newaxis],axis=0) 935 935 else: 936 936 for i in range(len(Mdata)): … … 943 943 dFdvDict[pfx+'AU22:'+str(i)] = dFdua.T[1][i] 944 944 dFdvDict[pfx+'AU33:'+str(i)] = dFdua.T[2][i] 945 dFdvDict[pfx+'AU12:'+str(i)] = 0.5*dFdua.T[3][i]946 dFdvDict[pfx+'AU13:'+str(i)] = 0.5*dFdua.T[4][i]947 dFdvDict[pfx+'AU23:'+str(i)] = 0.5*dFdua.T[5][i]945 dFdvDict[pfx+'AU12:'+str(i)] = dFdua.T[3][i] 946 dFdvDict[pfx+'AU13:'+str(i)] = dFdua.T[4][i] 947 dFdvDict[pfx+'AU23:'+str(i)] = dFdua.T[5][i] 948 948 dFdvDict[phfx+'Flack'] = 4.*dFdfl.T 949 949 dFdvDict[phfx+'BabA'] = dFdbab.T[0] … … 1075 1075 else: 1076 1076 if len(TwinLaw) > 1: 1077 refl.T[10] = np.sum(fas[:,:,0] ,axis=0)**2+np.sum(fbs[:,:,0],axis=0)**2#FcT from primary twin element1077 refl.T[10] = np.sum(fas[:,:,0]**2,axis=0)+np.sum(fbs[:,:,0]**2,axis=0) #FcT from primary twin element 1078 1078 refl.T[8] = np.sum(TwinFr*np.sum(TwMask[np.newaxis,:,:]*fas,axis=0)**2,axis=-1)+ \ 1079 1079 np.sum(TwinFr*np.sum(TwMask[np.newaxis,:,:]*fbs,axis=0)**2,axis=-1) #Fc sum over twins 1080 1080 refl.T[11] = atan2d(fbs[0].T[0],fas[0].T[0]) #ignore f' & f" 1081 1081 else: 1082 refl.T[10] = np.sum(fas ,axis=0)**2+np.sum(fbs,axis=0)**21082 refl.T[10] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0) 1083 1083 refl.T[8] = np.copy(refl.T[10]) 1084 1084 refl.T[11] = atan2d(fbs[0],fas[0]) #ignore f' & f" … … 1280 1280 dFdvDict[pfx+'AU22:'+str(i)] = dFdua.T[1][i] 1281 1281 dFdvDict[pfx+'AU33:'+str(i)] = dFdua.T[2][i] 1282 dFdvDict[pfx+'AU12:'+str(i)] = .5*dFdua.T[3][i]1283 dFdvDict[pfx+'AU13:'+str(i)] = .5*dFdua.T[4][i]1284 dFdvDict[pfx+'AU23:'+str(i)] = .5*dFdua.T[5][i]1282 dFdvDict[pfx+'AU12:'+str(i)] = dFdua.T[3][i] 1283 dFdvDict[pfx+'AU13:'+str(i)] = dFdua.T[4][i] 1284 dFdvDict[pfx+'AU23:'+str(i)] = dFdua.T[5][i] 1285 1285 for j in range(XSSdata.shape[1]): 1286 1286 dFdvDict[pfx+'Xsin:'+str(i)+':'+str(j)] = dFdGx.T[0][j][i]
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