# Changeset 391

Ignore:
Timestamp:
Oct 13, 2011 10:48:51 AM (11 years ago)
Message:

set default atom frac=1 for cif files
store covMatrix not normalized by diagonal
make esds on cell parameters

Location:
trunk
Files:
5 edited

Unmodified
Removed
• ## trunk/GSASIIIO.py

 r384 if 'aniso_label' not in labels: while S: atom = ['','','',0,0,0,0,'','','I',0.01,0,0,0,0,0,0] atom = ['','','',0,0,0,1.0,'','','I',0.01,0,0,0,0,0,0] S.strip() if len(S.split()) != len(labels):
• ## trunk/GSASIIlattice.py

 r384 return G,g def A2Gmat(A): def A2Gmat(A,inverse=True): """Fill real & reciprocal metric tensor (G) from A :param A: reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23] :param A: reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23] inverse: if True return bot G and g; else just G :return: reciprocal (G) & real (g) metric tensors (list of two numpy 3x3 arrays) [A[3]/2.,A[1],    A[5]/2.], [A[4]/2.,A[5]/2.,    A[2]]] g = nl.inv(G) return G,g if inverse: g = nl.inv(G) return G,g else: return G def Gmat2A(G):
• ## trunk/GSASIIplot.py

 r390 varyList = Data['varyList'] Xmax = len(varyList) covArray = Data['covariance'] covMatrix = Data['covMatrix'] sig = np.sqrt(np.diag(covMatrix)) xvar = np.outer(sig,np.ones_like(sig)) covArray = np.divide(np.divide(covMatrix,xvar),xvar.T) def OnPlotKeyPress(event):
• ## trunk/GSASIIpwdGUI.py

 r390 self.dataFrame.SelectPhase.Enable(True) rowLabels = [] refList = [] for h,k,l,m,d,pos,sig,gam,fo,fc,phi,x,x,x in data[self.RefList]: refList.append([h,k,l,m,d,pos,sig,gam,fo,fc,phi]) refList = [refl[:11] for refl in data[self.RefList]] for i in range(len(refList)): rowLabels.append(str(i)) colLabels = ['H','K','L','mul','d','pos','sig','gam','Fosq','Fcsq','phase',]