Changeset 1953

Timestamp:

Aug 10, 2015 9:58:17 AM (6 years ago)

Author:

vondreele

Message:

code simplification in FillUnitCell? & MoveToUnitCell?
fix error in GenAtom?

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIspc.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -3187 +3187 @@
                             for key in Opp:
                                 if noDuplicate(Opp[key],atomData):
-                                    unit = np.array([eval(i) for i in key.split(',')])-item[3]
+                                    unit = np.array(eval(key))*1.-item[3]
                                     cell = '%d+%d,%d,%d'%(item[2],unit[0],unit[1],unit[2])
                                     atom[cx:cx+3] = Opp[key]
@@ -3202 +3202 @@
                             for key in Opp:
                                 if noDuplicate(Opp[key],atomData):
-                                    unit = np.array([eval(i) for i in key.split(',')])-item[2]
+                                    unit = np.array(eval(key))*1.-item[2]
                                     cell = '%d+%d,%d,%d'%(item[1],unit[0],unit[1],unit[2])
                                     atom[cx:cx+3] = Opp[key]

trunk/GSASIIspc.py

@@ -1061 +1061 @@
     :returns: XYZ - numpy array of new coordinates now 0 or greater and less than 1
     '''
-    XYZ = np.array([(x-int(x))%1.0 for x in xyz])
+    XYZ = (xyz+10.)%1.
     cell = np.asarray(np.rint(xyz-XYZ),dtype=np.int32)
     return XYZ,cell
@@ -1111 +1111 @@
     X = np.array(XYZ)
     celli = np.zeros(3)
-    if Move:
-        X,celli = MoveToUnitCell(X)
     for ic,cen in enumerate(SGData['SGCen']):
         C = np.array(cen)