Changeset 910
- Timestamp:
- May 16, 2013 1:29:11 PM (10 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIImath.py
r905 r910 204 204 UIJ = atom[cia+2:cia+8] 205 205 206 def TLS2Uij(xyz,g,Amat,rbObj): 206 def TLS2Uij(xyz,g,Amat,rbObj): #not used anywhere, but could be? 207 207 TLStype,TLS = rbObj['ThermalMotion'][:2] 208 208 Tmat = np.zeros((3,3)) … … 296 296 if 'S' in TLStype: 297 297 S = np.array(TLS[12:])*(np.pi/180.) 298 g = np.inner(Bmat,Bmat .T)298 g = np.inner(Bmat,Bmat) 299 299 gvec = 1./np.sqrt(np.array([g[0][0]**2,g[1][1]**2,g[2][2]**2, 300 300 g[0][0]*g[1][1],g[0][0]*g[2][2],g[1][1]*g[2][2]])) … … 317 317 S[0]*X[1]-S[1]*X[2]+S[7]*X[0] 318 318 Umat = G2lat.U6toUij(U) 319 beta = np.inner(np.inner(Bmat ,Umat),Bmat.T)319 beta = np.inner(np.inner(Bmat.T,Umat),Bmat) 320 320 Uout.append(['A',0.0,]+list(G2lat.UijtoU6(beta)*gvec)) 321 321 else: -
trunk/GSASIIplot.py
r885 r910 2629 2629 flipData = generalData['Flip'] 2630 2630 flipData['mapRoll'] = [0,0,0] 2631 cx,ct,cs,ci = drawingData['atomPtrs']2632 2631 Wt = np.array([255,255,255]) 2633 2632 Rd = np.array([255,0,0]) … … 2694 2693 key = str(event.key).upper() 2695 2694 indx = drawingData['selectedAtoms'] 2695 cx,ct = drawingData['atomPtrs'][:2] 2696 2696 if key in ['C']: 2697 2697 drawingData['viewPoint'] = [[.5,.5,.5],[0,0]] … … 2772 2772 SetSelectedAtoms(i,Add) 2773 2773 else: 2774 cx = drawingData['atomPtrs'][0] 2774 2775 for i,atom in enumerate(drawAtoms): 2775 2776 x,y,z = atom[cx:cx+3] -
trunk/GSASIIstruct.py
r906 r910 745 745 rpd = np.pi/180. 746 746 rpd2 = rpd**2 747 g = np.inner(Bmat,Bmat .T)747 g = np.inner(Bmat,Bmat) 748 748 gvec = np.sqrt(np.array([g[0][0]**2,g[1][1]**2,g[2][2]**2, 749 749 g[0][0]*g[1][1],g[0][0]*g[2][2],g[1][1]*g[2][2]])) … … 760 760 dXdv = [] 761 761 for iv in range(len(VModel['VectMag'])): 762 dXdv.append(np.inner(Bmat,VModel['rbVect'][iv]).T) 762 dCdv = [] 763 for vec in VModel['rbVect'][iv]: 764 dCdv.append(G2mth.prodQVQ(Q,vec)) 765 dXdv.append(np.inner(Bmat,np.array(dCdv)).T) 763 766 XYZ,Cart = G2mth.UpdateRBXYZ(Bmat,RBObj,RBData,'Vector') 764 767 for ia,atId in enumerate(RBObj['Ids']): … … 783 786 dFdu = G2lat.U6toUij(dFdu.T) 784 787 dFdu = np.tensordot(Amat,np.tensordot(Amat,dFdu,([1,0])),([0,1])) 785 # dFdu = np.tensordot(QM,np.tensordot(QM,dFdu,([1,0])),([0,1])) 788 786 789 dFdu = G2lat.UijtoU6(dFdu) 787 790 atNum = AtLookup[atId]
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