Changeset 4888

Timestamp:

Apr 22, 2021 3:21:03 PM (2 years ago)

Author:

vondreele

Message:

define Uani as 1/3 trace of diagonalized U matrix in export cif

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (1 diff)
• exports/G2export_CIF.py (modified) (7 diffs)

trunk/GSASIIdataGUI.py

@@ -78 +78 @@
 import GSASIIrestrGUI as G2restG
 import GSASIIobj as G2obj
-#import GSASIIexprGUI as G2exG
 import GSASIIlog as log
 import GSASIIctrlGUI as G2G

trunk/exports/G2export_CIF.py

@@ -56 +56 @@
 import GSASIImath as G2mth
 import GSASIIspc as G2spc
+import GSASIIlattice as G2lat
 import GSASIIstrMain as G2stMn
 import GSASIIstrIO as G2strIO        
@@ -105 +106 @@
     General = phasedict['General']
     cx,ct,cs,cia = General['AtomPtrs']
+    GS = G2lat.cell2GS(General['Cell'][1:7])
+    Amat = G2lat.cell2AB(General['Cell'][1:7])[0]
     Atoms = phasedict['Atoms']
     cfrac = cx+3
@@ -152 +155 @@
             adp = 'Uani '
             naniso += 1
-            # compute Uequiv crudely
-            # correct: Defined as "1/3 trace of diagonalized U matrix".
-            # SEE cell2GS & Uij2Ueqv to GSASIIlattice. Former is needed to make the GS matrix used by the latter.
-            t = 0.0
+            t = G2lat.Uij2Ueqv(at[cia+2:cia+8],GS,Amat)[0]
             for j in (2,3,4):
                 var = pfx+varnames[cia+j]+":"+str(i)
-                t += parmDict.get(var,at[cia+j])
         for j in (cx,cx+1,cx+2,cx+3,cia,cia+1):
             if j in (cx,cx+1,cx+2):
@@ -165 +164 @@
             else:
                 dig = 10
-                sigdig = -0.009
+                sigdig = -0.0009
             if j == cia:
                 s += adp
@@ -174 +173 @@
                     dvar = var
                 if j == cia+1 and adp == 'Uani ':
-                    val = t/3.
                     sig = sigdig
+                    val = t
                 else:
                     #print var,(var in parmDict),(var in sigDict)
@@ -623 +622 @@
         for h in phasedict['Histograms']:
             if not phasedict['Histograms'][h]['Use']: continue
+            if 'Flack' in phasedict['Histograms'][h].keys():       #single crystal data
+                return False
             T = self.Histograms[h]['Sample Parameters']['Temperature']
             if np.any(abs(np.array(phasedict['Histograms'][h]['HStrain'][0])) > 1e-8):
@@ -653 +654 @@
         for h in phasedict['Histograms']:
             if not phasedict['Histograms'][h]['Use']: continue
+            if 'Flack' in phasedict['Histograms'][h].keys():       #single crystal data
+                return (300,None)
             T = self.Histograms[h]['Sample Parameters']['Temperature']
             if np.any(abs(np.array(phasedict['Histograms'][h]['HStrain'][0])) > 1e-8):