Changeset 2228

Timestamp:

Apr 26, 2016 12:35:00 PM (7 years ago)

Author:

vondreele

Message:

fixes to Transform of unit cell contents

Location:

trunk

Files:

• GSASIIgrid.py (modified) (1 diff)
• GSASIIlattice.py (modified) (4 diffs)
• imports/G2img_GE.py (modified) (3 diffs)

trunk/GSASIIgrid.py

@@ -415 +415 @@
                 SGTxt.SetValue(self.Phase['General']['SGData']['SpGrp'])
                 msg = 'Space Group Information'
-                SGMessageBox(self.panel,msg,text,table).Show()
+                dlg = SGMessageBox(self.panel,msg,text,table)
+                dlg.Show()
+                dlg.Destroy()
 #            if self.Phase['General']['Type'] in ['modulated',]:
 #                self.Phase['General']['SuperSg'] = SetDefaultSSsymbol()

trunk/GSASIIlattice.py

@@ -243 +243 @@
     invTrans = nl.inv(Trans)
     newAtoms = FillUnitCell(oldPhase)
+    Unit = [int(max(unit))-1 for unit in Trans]
+    for i,unit in enumerate(Unit):
+        if unit > 0:
+            for j in range(unit):
+                moreAtoms = copy.deepcopy(newAtoms)
+                for atom in moreAtoms:
+                    atom[cx+i] += 1.
+                newAtoms += moreAtoms
     for atom in newAtoms:
         atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3],invTrans.T,Vec)
@@ -259 +267 @@
     SGData = Phase['General']['SGData']
     cx,ct,cs,cia = Phase['General']['AtomPtrs']
+    unit = np.zeros(3)
     for atom in Atoms:
         XYZ = np.array(atom[cx:cx+3])
@@ -268 +277 @@
             for item in result:
                 if item[0][2] >= .95: item[0][2] -= 1.
-                atom[cx:cx+3] = item[0]+unit
+                atom[cx:cx+3] = item[0]
                 atom[cia+2:cia+8] = item[1]
                 atomData.append(atom[:cia+9])  #not SS stuff
         else:
-            result = G2spc.GenAtom(XYZ,SGData,False,Move=True)
+            result = G2spc.GenAtom(xyz,SGData,False,Move=True)
             for item in result:
                 if item[0][2] >= .95: item[0][2] -= 1.
-                atom[cx:cx+3] = item[0]+unit
+                atom[cx:cx+3] = item[0]
                 atomData.append(atom[:cia+9])  #not SS stuff
     return atomData
@@ -296 +305 @@
     XYZ = {}
     for ind in range(Ind):
-        XYZ[ind] = np.array(Atoms[ind][cx:cx+3])
+        XYZ[ind] = np.array(Atoms[ind][cx:cx+3])%1.
         Indx[ind] = True
     for ind in range(Ind):

trunk/imports/G2img_GE.py

@@ -47 +47 @@
     def Reader(self,filename,filepointer, ParentFrame=None, **kwarg):
         '''Read using GE file reader, :func:`GetGEsumData`
-        should this read all blocks & sum them if desired?
         '''
         #rdbuffer = kwarg.get('buffer')
@@ -86 +85 @@
     def Reader(self,filename,filepointer, ParentFrame=None, **kwarg):
         '''Read using GE file reader, :func:`GetGEsumData`
-        should this read all blocks & sum them if desired?
         '''
         #rdbuffer = kwarg.get('buffer')
@@ -99 +97 @@
         return True
 
-def GetGEsumData(filename,imagenum=1,sum=False):  #
+def GetGEsumData(filename,imagenum=1,sum=False):
     '''Read G.E. detector images from various files as produced at 1-ID and
     with Detector Pool detector. Also sums multiple image files if desired