Changeset 3402

Timestamp:

May 25, 2018 12:53:10 PM (6 years ago)

Author:

vondreele

Message:

fix missing 'linescan' problem in old files
fix cell/atom transformation issues in Transform
save Parent--> child transformation info in child's SGData as 'fromParent' might be useful later

Location:

trunk

Files:

• GSASIIlattice.py (modified) (3 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIplot.py (modified) (1 diff)

trunk/GSASIIlattice.py

@@ -296 +296 @@
     invTrans = nl.inv(Trans)
     newAtoms,atCodes = FillUnitCell(oldPhase)
-#    GSASIIpath.IPyBreak()
     Unit =[abs(int(max(unit))-1) for unit in Trans]
     for i,unit in enumerate(Unit):
@@ -331 +330 @@
         newPhase['Draw Atoms'] = []
     for atom in newAtoms:
-        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans,Vvec)%1.
+        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans.T,Vvec)%1.
         if atom[cia] == 'A':
-            atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],invTrans)
+            atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],invTrans.T)
         atom[cs:cs+2] = G2spc.SytSym(atom[cx:cx+3],SGData)[:2]
         atom[cia+8] = ran.randint(0,sys.maxsize)
@@ -340 +339 @@
             if mag:
                 mom = np.inner(np.array(atom[cm:cm+3]),oBmat)
-                mom = np.inner(mom,invTrans.T)
+                mom = np.inner(mom,invTrans)
                 mom = np.inner(mom,nAmat)
                 mom /= np.sqrt(np.sum(mom**2))

trunk/GSASIIphsGUI.py

@@ -2397 +2397 @@
             generalData = newPhase['General']
             SGData = generalData['SGData']
+            SGData['fromParent'] = [Trans,Uvec,Vvec]        #save these
             Atoms = newPhase['Atoms']
             if ifMag:

trunk/GSASIIplot.py

@@ -6067 +6067 @@
         except TypeError:
             return
-        if Data['linescan'][0]:
+        if Data.get('linescan',[False,0.])[0]:
             Page.xlim1 = Plot1.get_xlim()
         new,plotNum,Page,Plot,lim = G2frame.G2plotNB.FindPlotTab('2D Powder Image','mpl',newImage=False)