Changeset 5163

Timestamp:

Jan 27, 2022 2:58:15 PM (6 months ago)

Author:

vondreele

Message:

implement structure drawing that follows changes from sequential PDFfits

Location:

trunk

Files:

• GSASIIctrlGUI.py (modified) (1 diff)
• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIctrlGUI.py

@@ -2529 +2529 @@
             txtSizer.Add(st,pos=(i,col),flag=wx.EXPAND)
         txtSizer.AddGrowableRow(i)
-    txtSizer.AddGrowableCol(0)
+    txtSizer.AddGrowableCol(0)  #to fill screen
     spanel.SetSizer(txtSizer)
     btnsizer = wx.BoxSizer(wx.HORIZONTAL)

trunk/GSASIImath.py

@@ -859 +859 @@
     parmDict = copy.deepcopy(seqData['parmDict'])
     if PF2:
-        print(parmDict)
-        SGData = data['RMC']['PDFfit']['SGData']
+        PDFData = data['RMC']['PDFfit']
+        SGData = data['General']['SGData']
+        AtmConstr = PDFData['AtomConstr']
+        for ia,atom in enumerate(atoms):
+            atxyz = atom[cx:cx+3]
+            for ix in [0,1,2]:
+                item =  AtmConstr[ia][ix+2]
+                if '@' in item:
+                    Ids = [itm[:2] for itm in item.split('@')[1:]]
+                    for Id in Ids:
+                        item = item.replace('@'+Id,str(parmDict[Id][0]))
+                    atxyz[ix] = eval(item)
+            if '@' in AtmConstr[ia][6]:
+                itm = AtmConstr[ia][6].split('@')[:2][1]
+                atuij = np.array([parmDict[itm][0],parmDict[itm][0],parmDict[itm][0],0.0,0.0,0.0])
+            indx = FindAtomIndexByIDs(drawAtoms,dci,[atom[cia+8],],True)
+            for ind in indx:
+                drawatom = drawAtoms[ind]
+                opr = drawatom[dcs-1]
+                #how do I handle Sfrac? - fade the atoms?
+                X,U = G2spc.ApplyStringOps(opr,SGData,atxyz,atuij)
+                drawatom[dcx:dcx+3] = X
+                drawatom[dci-6:dci] = U
     else:
         SGData = data['General']['SGData']

trunk/GSASIIphsGUI.py

@@ -6419 +6419 @@
             G2frame.GPXtree.SelectItem(Id)
 
-        else:
+        else: #normal
             if sys.platform.lower().startswith('win'):
                 Proc = subp.Popen('pdffit2.bat',creationflags=subp.CREATE_NEW_CONSOLE)
@@ -7249 +7249 @@
             mainSizer.Add((-1,10))
             slideSizer = wx.FlexGridSizer(0,4,0,0)
-            #slideSizer.AddGrowableCol(3,1)
             modeDisp = ISOdata['modeDispl']
             idsp = 0