Changeset 4441 for trunk

Timestamp:

May 26, 2020 11:44:22 AM (3 years ago)

Author:

vondreele

Message:

cleanup of GenAtom?
fix Dist Angle calcs for an imported phase with no errors

Location:

trunk

Files:

• GSASIIspc.py (modified) (2 diffs)
• GSASIIstrMain.py (modified) (3 diffs)

trunk/GSASIIspc.py

@@ -2083 +2083 @@
     X = np.array(XYZ)
     mj = 0
-    cell0 = np.zeros(3,dtype=np.int32)
     for ic,cen in enumerate(icen):
         C = np.array(cen)
@@ -2097 +2096 @@
                     XT = -XT
                 XT += C
-                cell = np.zeros(3,dtype=np.int32)+cell0
-                cellj = np.zeros(3,dtype=np.int32)
+                cell = np.zeros(3,dtype=np.int32)
                 if Move:
-                    newX,cellj = MoveToUnitCell(XT)
+                    newX,cell = MoveToUnitCell(XT)
                 else:
                     newX = XT
-                cell += cellj
                 if All:
                     if np.allclose(newX,X,atol=0.0002):

trunk/GSASIIstrMain.py

@@ -616 +616 @@
     Amat,Bmat = G2lat.cell2AB(Cell[:6])
     covData = {}
-    if 'covData' in DisAglData:
+    if len(DisAglData.get('covData',{})):
         covData = DisAglData['covData']
         covMatrix = covData['covMatrix']
@@ -647 +647 @@
             Xvcov = []
             TxyzNames = ''
-            if 'covData' in DisAglData:
+            if len(DisAglData.get('covData',{})):
                 OxyzNames = [pfx+'dAx:%d'%(Oatom[0]),pfx+'dAy:%d'%(Oatom[0]),pfx+'dAz:%d'%(Oatom[0])]
                 TxyzNames = [pfx+'dAx:%d'%(Tatom[0]),pfx+'dAy:%d'%(Tatom[0]),pfx+'dAz:%d'%(Tatom[0])]
@@ -729 +729 @@
     Amat,Bmat = G2lat.cell2AB(Cell[:6])
     covData = {}
-    if 'covData' in DisAglData:
+    if len(DisAglData.get('covData',{})):
         covData = DisAglData['covData']
         pfx = str(DisAglData['pId'])+'::'