Changeset 4158

Timestamp:

Sep 24, 2019 9:32:12 AM (6 years ago)

Author:

vondreele

Message:

fix cif importer to read B values for Uiso

Location:

trunk

Files:

• GSASIIstrMath.py (modified) (1 diff)
• imports/G2phase_CIF.py (modified) (1 diff)

trunk/GSASIIstrMath.py ¶

@@ -1599 +1599 @@
             sinm = np.sin(phasem)
             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
+            TMcorr = 0.539*(np.reshape(Tiso,Tuij.shape)*Tuij)[:,0,:]*Mdata*Fdata*MF/(2*Nops)     #Nref,Natm
                       
             HM = np.inner(uBmat,HP.T)                            #put into cartesian space X||H,Z||H*L

trunk/imports/G2phase_CIF.py ¶

@@ -468 +468 @@
                         if uisoval is not None: 
                             atomlist[10] = uisoval
+                    elif key == '_atom_site_b_iso_or_equiv':
+                        uisoval = cif.get_number_with_esd(val)[0]
+                        if uisoval is not None: 
+                            atomlist[10] = uisoval/(8*np.pi**2)
                 if not atomlist[1] and atomlist[0]:
                     typ = atomlist[0].rstrip('0123456789-+')