Changeset 1498 for trunk

Timestamp:

Sep 16, 2014 4:20:57 PM (11 years ago)

Author:

vondreele

Message:

try to implement drag/drop of tree items - commented out as it doesn't work
add 'ShowCell?' to Controls to avoid cell errors for sequential single peak fitting when normal sequential refinement has been done
fix a neg. peak width error

Location:

trunk

Files:

• GSASII.py (modified) (3 diffs)
• GSASIIgrid.py (modified) (7 diffs)
• GSASIIpwdGUI.py (modified) (3 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASII.py ¶

@@ -1866 +1866 @@
         self.PatternTree.Bind(wx.EVT_TREE_KEY_DOWN,
             self.OnPatternTreeKeyDown, id=wxID_PATTERNTREE)
+#Can't get drag/drop of tree items to work except in simple cases (e.g. Controls)
+#        self.PatternTree.Bind(wx.EVT_TREE_BEGIN_RDRAG,
+#            self.OnPatternTreeBeginRDrag, id=wxID_PATTERNTREE)        
+#        self.PatternTree.Bind(wx.EVT_TREE_END_DRAG,
+#            self.OnPatternTreeEndDrag, id=wxID_PATTERNTREE)        
         self.root = self.PatternTree.AddRoot('Loaded Data: ')
         
@@ -1989 +1994 @@
         event.Skip()
         
+    def OnPatternTreeBeginRDrag(self,event):
+        # testing this - doesn't work! Binds commented out above
+        event.Allow()
+        self.BeginDragId = event.GetItem()
+        print 'start',self.PatternTree.GetItemText(self.BeginDragId)
+        self.ParentId = self.PatternTree.GetItemParent(self.BeginDragId)
+        self.DragData = self.PatternTree.GetItemPyData(self.BeginDragId)
+        
+    def OnPatternTreeEndDrag(self,event):
+        # testing this - doesn't work! Binds commented out above
+        event.Allow()
+        self.EndDragId = event.GetItem()
+        if self.ParentId != self.PatternTree.GetItemParent(self.EndDragId):
+            print 'drag not allowed - wrong parent'
+        else:
+            Name = self.PatternTree.GetItemText(self.BeginDragId)
+            self.PatternTree.InsertItem(self.ParentId,self.EndDragId,Name,data=None)
+            Id = G2gd.GetPatternTreeItemId(self, self.ParentId,Name)
+            self.PatternTree.SetItemPyData(Id,self.DragData)
+            self.PatternTree.Delete(self.BeginDragId)
+        print 'end',self.PatternTree.GetItemText(self.EndDragId)
+        
     def OnPatternTreeKeyDown(self,event):
-        'Not sure what this does'
+        'Allows stepping through the tree with the up/down arrow keys'
         key = event.GetKeyCode()
         item = self.PickId
@@ -3275 +3302 @@
             Id = self.PatternTree.AppendItem(self.root,text='Sequential results')
             self.PatternTree.SetItemPyData(Id,{})            
+        Controls = self.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(self,self.root, 'Controls'))
+        Controls['ShowCell'] = True
         self.OnFileSave(event)
         # check that constraints are OK here

trunk/GSASIIgrid.py ¶

@@ -2921 +2921 @@
         self.AutoSearch = self.PeakEdit.Append(help='Automatic peak search', 
             id=wxID_AUTOSEARCH, kind=wx.ITEM_NORMAL,text='Auto search')
-        self.PeakCopy = self.PeakEdit.Append(help='Copy peaks to other histograms', 
-            id=wxID_PEAKSCOPY, kind=wx.ITEM_NORMAL,text='Peak copy')
         self.UnDo = self.PeakEdit.Append(help='Undo last least squares refinement', 
             id=wxID_UNDO, kind=wx.ITEM_NORMAL,text='UnDo')
@@ -2929 +2927 @@
         self.PFOneCycle = self.PeakEdit.Append(id=wxID_LSQONECYCLE, kind=wx.ITEM_NORMAL,text='Peakfit one cycle', 
             help='One cycle of Peak fitting' )
+        self.PeakEdit.Append(id=wxID_RESETSIGGAM, kind=wx.ITEM_NORMAL, 
+            text='Reset sig and gam',help='Reset sigma and gamma to global fit' )
+        self.PeakCopy = self.PeakEdit.Append(help='Copy peaks to other histograms', 
+            id=wxID_PEAKSCOPY, kind=wx.ITEM_NORMAL,text='Peak copy')
         self.SeqPeakFit = self.PeakEdit.Append(id=wxID_SEQPEAKFIT, kind=wx.ITEM_NORMAL,text='Seq PeakFit', 
             help='Sequential Peak fitting for all histograms' )
-        wxID_PEAKSCOPY
-        self.PeakEdit.Append(id=wxID_RESETSIGGAM, kind=wx.ITEM_NORMAL, 
-            text='Reset sig and gam',help='Reset sigma and gamma to global fit' )
         self.PeakEdit.Append(id=wxID_CLEARPEAKS, kind=wx.ITEM_NORMAL,text='Clear peaks', 
             help='Clear the peak list' )
@@ -3284 +3283 @@
         self.TextureEdit = wx.Menu(title='')
         self.TextureMenu.Append(menu=self.TextureEdit, title='Texture')
-        self.TextureEdit.Append(id=wxID_REFINETEXTURE, kind=wx.ITEM_NORMAL,text='Refine texture', 
-            help='Refine the texture coefficients from sequential Pawley results')
+#        self.TextureEdit.Append(id=wxID_REFINETEXTURE, kind=wx.ITEM_NORMAL,text='Refine texture', 
+#            help='Refine the texture coefficients from sequential Pawley results')
         self.TextureEdit.Append(id=wxID_CLEARTEXTURE, kind=wx.ITEM_NORMAL,text='Clear texture', 
             help='Clear the texture coefficients' )
@@ -4731 +4730 @@
         Types += [wg.GRID_VALUE_FLOAT+':10,3',]
     # add % change in Chi^2 in last cycle
-    if histNames[0][:4] not in ['SASD','IMG ']:
+    if histNames[0][:4] not in ['SASD','IMG '] and Controls['ShowCell']:
         colList += [[100.*data[name]['Rvals'].get('DelChi2',-1) for name in histNames]]
         colSigs += [None]
@@ -4744 +4743 @@
         Types += [wg.GRID_VALUE_FLOAT,]
     # add unique cell parameters
-    for pId in sorted(RecpCellTerms):
-        pfx = str(pId)+'::' # prefix for A values from phase
-        cells = []
-        cellESDs = []
-        colLabels += [pfx+cellUlbl[i] for i in uniqCellIndx[pId]]
-        colLabels += [pfx+'Vol']
-        Types += (1+len(uniqCellIndx[pId]))*[wg.GRID_VALUE_FLOAT,]
-        for name in histNames:
-            covData = {
-                'varyList': [Dlookup.get(striphist(v),v) for v in data[name]['varyList']],
-                'covMatrix': data[name]['covMatrix']
-                }
-            A = RecpCellTerms[pId][:] # make copy of starting A values
-            # update with refined values
-            for i in range(6):
-                var = str(pId)+'::A'+str(i)
-                if var in ESDlookup:
-                    val = data[name]['newCellDict'][ESDlookup[var]][1] # get refined value 
-                    A[i] = val # override with updated value
-            # apply symmetry
-            Albls = [pfx+'A'+str(i) for i in range(6)]
-            cellDict = dict(zip(Albls,A))
-            A,zeros = G2stIO.cellFill(pfx,SGdata[pId],cellDict,zeroDict[pId])
-            # convert to direct cell & add only unique values to table
-            c = G2lat.A2cell(A)
-            vol = G2lat.calc_V(A)
-            cE = G2stIO.getCellEsd(pfx,SGdata[pId],A,covData)
-            cells += [[c[i] for i in uniqCellIndx[pId]]+[vol]]
-            cellESDs += [[cE[i] for i in uniqCellIndx[pId]]+[cE[-1]]]
-        colList += zip(*cells)
-        colSigs += zip(*cellESDs)
+    if Controls['ShowCell']:
+        for pId in sorted(RecpCellTerms):
+            pfx = str(pId)+'::' # prefix for A values from phase
+            cells = []
+            cellESDs = []
+            colLabels += [pfx+cellUlbl[i] for i in uniqCellIndx[pId]]
+            colLabels += [pfx+'Vol']
+            Types += (1+len(uniqCellIndx[pId]))*[wg.GRID_VALUE_FLOAT,]
+            for name in histNames:
+                covData = {
+                    'varyList': [Dlookup.get(striphist(v),v) for v in data[name]['varyList']],
+                    'covMatrix': data[name]['covMatrix']
+                    }
+                A = RecpCellTerms[pId][:] # make copy of starting A values
+                # update with refined values
+                for i in range(6):
+                    var = str(pId)+'::A'+str(i)
+                    if var in ESDlookup:
+                        val = data[name]['newCellDict'][ESDlookup[var]][1] # get refined value 
+                        A[i] = val # override with updated value
+                # apply symmetry
+                Albls = [pfx+'A'+str(i) for i in range(6)]
+                cellDict = dict(zip(Albls,A))
+                A,zeros = G2stIO.cellFill(pfx,SGdata[pId],cellDict,zeroDict[pId])
+                # convert to direct cell & add only unique values to table
+                c = G2lat.A2cell(A)
+                vol = G2lat.calc_V(A)
+                cE = G2stIO.getCellEsd(pfx,SGdata[pId],A,covData)
+                cells += [[c[i] for i in uniqCellIndx[pId]]+[vol]]
+                cellESDs += [[cE[i] for i in uniqCellIndx[pId]]+[cE[-1]]]
+            colList += zip(*cells)
+            colSigs += zip(*cellESDs)
     # add the variables that were refined; change from rows to columns
     colList += zip(*[data[name]['variables'] for name in histNames])
@@ -4823 +4823 @@
             G2mv.InitVars()
             parmDict = data[name].get('parmDict')
-            if parmDict:
+            if parmDict and Controls['ShowCell']:
                 constraintInfo = data[name].get('constraintInfo',[[],[],{},[],seqnum])
                 groups,parmlist,constrDict,fixedList,ihst = constraintInfo
@@ -5159 +5159 @@
             data = G2frame.PatternTree.GetItemPyData(item)
             UpdateSeqResults(G2frame,data)
-        elif G2frame.PatternTree.GetItemText(item) == 'Small Angle Sequential results':
-            data = G2frame.PatternTree.GetItemPyData(item)
-            UpdateSASDSeqResults(G2frame,data)
         elif G2frame.PatternTree.GetItemText(item) == 'Covariance':
             data = G2frame.PatternTree.GetItemPyData(item)

trunk/GSASIIpwdGUI.py ¶

@@ -407 +407 @@
         dlg.Destroy()
         SeqResult = {'histNames':names}
+        Reverse = False
+        CopyForward = False
+        choice = ['Copy from prev.',]       #'Reverse sequence',
+        dlg = wx.MultiChoiceDialog(G2frame.dataFrame,'Sequential controls','Select controls',choice)
+        if dlg.ShowModal() == wx.ID_OK:
+            for sel in dlg.GetSelections():
+                if sel:
+                    CopyForward = True
+                else:
+                    Reverse = True
         dlg.Destroy()
         dlg = wx.ProgressDialog('Sequential peak fit','Data set name = '+names[0],len(names), 
             style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE|wx.PD_REMAINING_TIME|wx.PD_CAN_ABORT)
+        Controls = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.root, 'Controls'))
         controls = {'deriv type':'analytic','min dM/M':0.0001,}
+        Controls['ShowCell'] = False
         print 'Peak Fitting with '+controls['deriv type']+' derivatives:'
         oneCycle = False
@@ -421 +433 @@
                     break
                 PatternId =  G2gd.GetPatternTreeItemId(G2frame,G2frame.root,name)
+                if i and CopyForward:
+                    G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'),peaks)
                 peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
                 background = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Background'))
@@ -444 +458 @@
                 print ' ***** Sequential peak fit successful *****'
         finally:
-            wx.EndBusyCursor()    
+            wx.EndBusyCursor()
         Id =  G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequential results')
         if Id:

trunk/GSASIIstrMath.py ¶

@@ -1531 +1531 @@
                         iFin = max(xB,min(np.searchsorted(x,refl[5]+fmax),xF))
                         iFin2 = iFin
-                        yp[iBeg:iFin] = refl[11]*refl[9]*G2pwd.getFCJVoigt3(refl[5],refl[6],refl[7],shl,ma.getdata(x[iBeg:iFin]))    #>90% of time spent here
-                        if Ka2:
-                            pos2 = refl[5]+lamRatio*tand(refl[5]/2.0)       # + 360/pi * Dlam/lam * tan(th)
-                            Wd,fmin,fmax = G2pwd.getWidthsCW(pos2,refl[6],refl[7],shl)
-                            iBeg2 = max(xB,np.searchsorted(x,pos2-fmin))
-                            iFin2 = min(np.searchsorted(x,pos2+fmax),xF)
-                            if not iBeg2+iFin2:       #peak below low limit - skip peak
-                                continue
-                            elif not iBeg2-iFin2:     #peak above high limit - done
-                                break
-                            yp[iBeg2:iFin2] += refl[11]*refl[9]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6],refl[7],shl,ma.getdata(x[iBeg2:iFin2]))        #and here
-                        refl[8] = np.sum(np.where(ratio[iBeg:iFin2]>0.,yp[iBeg:iFin2]*ratio[iBeg:iFin2]/(refl[11]*(1.+kRatio)),0.0))
+                        if not iBeg+iFin:       #peak below low limit - skip peak
+                            continue
+                        elif not iBeg-iFin:     #peak above high limit - done
+                            break
+                        elif iBeg < iFin:
+                            yp[iBeg:iFin] = refl[11]*refl[9]*G2pwd.getFCJVoigt3(refl[5],refl[6],refl[7],shl,ma.getdata(x[iBeg:iFin]))    #>90% of time spent here
+                            if Ka2:
+                                pos2 = refl[5]+lamRatio*tand(refl[5]/2.0)       # + 360/pi * Dlam/lam * tan(th)
+                                Wd,fmin,fmax = G2pwd.getWidthsCW(pos2,refl[6],refl[7],shl)
+                                iBeg2 = max(xB,np.searchsorted(x,pos2-fmin))
+                                iFin2 = min(np.searchsorted(x,pos2+fmax),xF)
+                                yp[iBeg2:iFin2] += refl[11]*refl[9]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6],refl[7],shl,ma.getdata(x[iBeg2:iFin2]))        #and here
+                            refl[8] = np.sum(np.where(ratio[iBeg:iFin2]>0.,yp[iBeg:iFin2]*ratio[iBeg:iFin2]/(refl[11]*(1.+kRatio)),0.0))
                     elif 'T' in calcControls[hfx+'histType']:
                         yp = np.zeros_like(yb)