Changeset 3772

Timestamp:

Dec 23, 2018 6:02:12 PM (5 years ago)

Author:

toby

Message:

add GUI (seen in debug mode only) for general (equation specified) restraints

Location:

trunk

Files:

• GSASIIIO.py (modified) (1 diff)
• GSASIIexprGUI.py (modified) (2 diffs)
• GSASIIrestrGUI.py (modified) (7 diffs)

trunk/GSASIIIO.py

@@ -566 +566 @@
     return
 
-objectScanIgnore = [int,bool,float,str,np.float64,np.int32,np.int64,np.ndarray,G2obj.G2VarObj]
+objectScanIgnore = [int,bool,float,str,np.float64,np.int32,np.int64,np.ndarray,G2obj.G2VarObj,G2obj.ExpressionObj]
 try:
     objectScanIgnore += [ma.MaskedArray] # fails in doc builds

trunk/GSASIIexprGUI.py

@@ -107 +107 @@
       may be a list with parameter values and a refine flag or may just contain
       the parameter value (non-float/int values in dict are ignored)
-    :param str exprObj: a :class:`GSASIIobj.ExpressionObj` object with an expression and
+    :param exprObj: a :class:`GSASIIobj.ExpressionObj` object with an expression and
       label assignments or None (default)
     :param str wintitle: String placed on title bar of dialog; 
@@ -114 +114 @@
       what they will do here; default is "Enter restraint expression here"
     :param bool fit: determines if the expression will be used in fitting (default=True).
-      If set to False, and refinement flags are not shown
+      If set to False, refinement flags are not shown
       and Free parameters are not offered as an assignment option.
     :param str VarLabel: an optional variable label to include before the expression

trunk/GSASIIrestrGUI.py

@@ -31 +31 @@
 import GSASIIctrlGUI as G2G
 import GSASIIphsGUI as G2phsGUI
+import GSASIIobj as G2obj
+import GSASIIconstrGUI as G2cnstG
+import GSASIIexprGUI as G2exG
 
 WACV = wx.ALIGN_CENTER_VERTICAL
@@ -151 +154 @@
             finally:
                 dlg.Destroy()
-            
+
+    def SetupParmDict(G2frame):
+        '''Creates a parameter dict with variable names as keys and 
+        numerical values (only)
+        '''
+        G2cnstG.CheckAllScalePhaseFractions(G2frame)
+        try:
+            parmDict,varyList = G2frame.MakeLSParmDict()
+        except:
+            print('Error retrieving parameters')
+            return {}
+        return {i:parmDict[i][0] for i in parmDict}
+        
     def OnAddRestraint(event):
+        '''Adds a restraint depending on which tab is currently displayed'''
         page = G2frame.restrBook.GetSelection()
         if 'Bond' in G2frame.restrBook.GetPageText(page):
@@ -164 +180 @@
         elif 'Texture' in G2frame.restrBook.GetPageText(page):
             AddTextureRestraint(restrData['Texture'])
+        elif 'General' in G2frame.restrBook.GetPageText(page):
+            parmDict = SetupParmDict(G2frame)
+            dlg = G2exG.ExpressionDialog(G2frame,parmDict,
+                           header="Create a restraint expression",
+                           fit=False,wildCard=G2frame.testSeqRefineMode())
+            restobj = dlg.Show(True)
+            if restobj:
+                restrData['General'].append([restobj,0.0,1.0])
+                wx.CallAfter(UpdateGeneralRestr,restrData['General'])
             
     def OnAddAARestraint(event):
@@ -1830 +1855 @@
         G2phsGUI.SetPhaseWindow(TextureRestr,mainSizer,Scroll=0)
             
+    def UpdateGeneralRestr(generalRestData):
+        '''Display any generalized restraint expressions'''
+        def OnEditGenRestraint(event):
+            '''Edit a restraint expression'''
+            n = event.GetEventObject().index
+            parmDict = SetupParmDict(G2frame)
+            dlg = G2exG.ExpressionDialog(G2frame,parmDict,
+                            exprObj=generalRestData[n][0],
+                            header="Edit a restraint expression",
+                            fit=False,wildCard=G2frame.testSeqRefineMode())
+            restobj = dlg.Show(True)
+            if restobj:
+                generalRestData[n][0] = restobj
+                wx.CallAfter(UpdateGeneralRestr,restrData['General'])
+        def OnDelGenRestraint(event):
+            '''Delete a restraint expression'''
+            n = event.GetEventObject().index
+            del generalRestData[n]
+            wx.CallAfter(UpdateGeneralRestr,restrData['General'])
+            
+        if GeneralRestr.GetSizer(): GeneralRestr.GetSizer().Clear(True)
+        mainSizer = wx.BoxSizer(wx.VERTICAL)
+        mainSizer.Add((5,5),0)
+        mainSizer.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,'(not implemented yet)'))
+        btn = wx.Button(GeneralRestr, wx.ID_ANY,"Add restraint")
+        btn.Bind(wx.EVT_BUTTON,OnAddRestraint)
+        mainSizer.Add(btn,0,wx.ALIGN_CENTER)
+        mainSizer.Add((5,5),0)
+        if generalRestData:
+            parmDict = SetupParmDict(G2frame)
+            GridSiz = wx.FlexGridSizer(0,7,10,2)
+            for lbl in ('expression','target\nvalue','current\nvalue','weight'):
+                GridSiz.Add(
+                    wx.StaticText(GeneralRestr,wx.ID_ANY,lbl,style=wx.CENTER),
+                    0,wx.ALIGN_CENTER)
+            GridSiz.Add((-1,-1))
+            GridSiz.Add((-1,-1))
+            GridSiz.Add(
+                    wx.StaticText(GeneralRestr,wx.ID_ANY,'Variables',style=wx.CENTER),
+                    0,wx.ALIGN_CENTER)
+            for i,rest in enumerate(generalRestData):
+                txt = rest[0].expression
+                if len(txt) > 50:
+                    txt = txt[:47]+'... '
+                GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
+                GridSiz.Add(
+                    G2G.ValidatedTxtCtrl(GeneralRestr,rest,1,nDig=(10,2),typeHint=float)
+                    )
+                # evaluate the expression
+                try:
+                    calcobj = G2obj.ExpressionCalcObj(rest[0])
+                    calcobj.SetupCalc(parmDict)
+                    txt = '{:f}'.format(calcobj.EvalExpression())
+                except:
+                    txt = '(error)'
+                GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
+                GridSiz.Add(
+                    G2G.ValidatedTxtCtrl(GeneralRestr,rest,2,nDig=(10,1),typeHint=float)
+                    )
+                btn = wx.Button(GeneralRestr, wx.ID_ANY,"Edit",size=(40,-1))
+                btn.index = i
+                btn.Bind(wx.EVT_BUTTON,OnEditGenRestraint)
+                GridSiz.Add(btn)
+                btn = wx.Button(GeneralRestr, wx.ID_ANY,"Delete",size=(60,-1))
+                btn.index = i
+                btn.Bind(wx.EVT_BUTTON,OnDelGenRestraint)
+                GridSiz.Add(btn)
+                txt = str(rest[0].assgnVars)[1:-1].replace("'","")
+                if len(txt) > 50:
+                    txt = txt[:47]+'...'
+                GridSiz.Add(wx.StaticText(GeneralRestr,wx.ID_ANY,txt))
+            mainSizer.Add(GridSiz)
+        G2phsGUI.SetPhaseWindow(GeneralRestr,mainSizer,Scroll=0)
+
+    
     def OnPageChanged(event):
         page = event.GetSelection()
@@ -1891 +1991 @@
             textureRestData = restrData['Texture']
             UpdateTextureRestr(textureRestData)
+        elif text == 'General':
+            G2gd.SetDataMenuBar(G2frame,G2frame.dataWindow.RestraintMenu)
+            G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESTRAINTADD,True)
+            G2frame.dataWindow.RestraintEdit.Enable(G2G.wxID_RESRCHANGEVAL,False)
+            UpdateGeneralRestr(restrData['General'])
         event.Skip()
 
@@ -1947 +2052 @@
     if 'ChemComp' not in restrData:
         restrData['ChemComp'] = {'wtFactor':1.0,'Sites':[],'Use':True}
+    if 'General' not in restrData: restrData['General'] = []
     General = phasedata['General']
     Cell = General['Cell'][1:7]          #skip flag & volume    
@@ -2022 +2128 @@
     Pages.append(txt)
     
+    if GSASIIpath.GetConfigValue('debug'):
+        txt = 'General'
+        GeneralRestr = wx.ScrolledWindow(G2frame.restrBook)
+        G2frame.restrBook.AddPage(GeneralRestr,txt)
+        Pages.append(txt)
+    
     if General['SH Texture']['Order']:
         txt = 'Texture'