Changeset 915
- Timestamp:
- May 16, 2013 4:31:21 PM (10 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIImath.py
r910 r915 296 296 if 'S' in TLStype: 297 297 S = np.array(TLS[12:])*(np.pi/180.) 298 g = n p.inner(Bmat,Bmat)299 gvec = 1./np.sqrt(np.array([g[0][0]**2,g[1][1]**2,g[2][2]**2,298 g = nl.inv(np.inner(Bmat,Bmat)) 299 gvec = 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]])) 301 301 Uout = [] … … 1415 1415 q=r+ai+bj+ck 1416 1416 ''' 1417 aa = Q[0]**2 1418 ab = Q[0]*Q[1] 1419 ac = Q[0]*Q[2] 1420 ad = Q[0]*Q[3] 1421 bb = Q[1]**2 1422 bc = Q[1]*Q[2] 1423 bd = Q[1]*Q[3] 1424 cc = Q[2]**2 1425 cd = Q[2]*Q[3] 1426 dd = Q[3]**2 1417 QN = normQ(Q) 1418 aa = QN[0]**2 1419 ab = QN[0]*QN[1] 1420 ac = QN[0]*QN[2] 1421 ad = QN[0]*QN[3] 1422 bb = QN[1]**2 1423 bc = QN[1]*QN[2] 1424 bd = QN[1]*QN[3] 1425 cc = QN[2]**2 1426 cd = QN[2]*QN[3] 1427 dd = QN[3]**2 1427 1428 M = [[aa+bb-cc-dd, 2.*(bc-ad), 2.*(ac+bd)], 1428 1429 [2*(ad+bc), aa-bb+cc-dd, 2.*(cd-ab)], -
trunk/GSASIIstruct.py
r910 r915 745 745 rpd = np.pi/180. 746 746 rpd2 = rpd**2 747 g = n p.inner(Bmat,Bmat)747 g = nl.inv(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]])) … … 783 783 dFdvDict[pfx+'RBV'+OIds[iv]+rbsx] += dXdO[ix]*dFdvDict[pfx+atxIds[ix]+str(atNum)] 784 784 X = G2mth.prodQVQ(Q,Cart[ia]) 785 dFdu = np.array([dFdvDict[pfx+Uid+str(AtLookup[atId])] for Uid in atuIds]).T *gvec785 dFdu = np.array([dFdvDict[pfx+Uid+str(AtLookup[atId])] for Uid in atuIds]).T/gvec 786 786 dFdu = G2lat.U6toUij(dFdu.T) 787 787 dFdu = np.tensordot(Amat,np.tensordot(Amat,dFdu,([1,0])),([0,1])) … … 851 851 dFdvDict[pfx+'RBR'+OIds[iv]+rbsx] += dXdO[ix]*dFdvDict[pfx+atxIds[ix]+str(atNum)] 852 852 X = G2mth.prodQVQ(Q,Cart[ia]) 853 dFdu = np.array([dFdvDict[pfx+Uid+str(AtLookup[atId])] for Uid in atuIds]).T *gvec853 dFdu = np.array([dFdvDict[pfx+Uid+str(AtLookup[atId])] for Uid in atuIds]).T/gvec 854 854 dFdu = G2lat.U6toUij(dFdu.T) 855 855 dFdu = np.tensordot(Amat.T,np.tensordot(Amat,dFdu,([1,0])),([0,1]))
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