Changeset 3675

Timestamp:

Oct 15, 2018 12:00:08 PM (5 years ago)

Author:

vondreele

Message:

5 spaces for d-spacing in exported cif files - per Jim Kaduk's request
fix a bug in incommensurate ADP calcs

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• exports/G2export_CIF.py (modified) (1 diff)

trunk/GSASIImath.py

@@ -1712 +1712 @@
                     scof.append(sadp[0][:6])
                     ccof.append(sadp[0][6:])
-                uwave += np.sum(posFourier(tauT,np.array(scof),np.array(ccof)),axis=1)
+                ures = posFourier(tauT,np.array(scof),np.array(ccof))
+                if np.any(ures):
+                    uwave += np.sum(ures,axis=1)
             if atom[cia] == 'A':                    
                 X,U = G2spc.ApplyStringOps(opr,SGData,atxyz+wave,atuij+uwave)

trunk/exports/G2export_CIF.py

@@ -1538 +1538 @@
                     dmax = max(dmax,ref[4])
                     dmin = min(dmin,ref[4])
-                    s += PutInCol(G2mth.ValEsd(ref[4],-0.009),8)
+                    s += PutInCol(G2mth.ValEsd(ref[4],-0.00009),8)
                     if Imax > 0:
                         s += PutInCol(G2mth.ValEsd(100.*I100[j]/Imax,-0.09),6)