Changeset 1898

Timestamp:

Jun 19, 2015 3:59:22 PM (8 years ago)

Author:

vondreele

Message:

new constraint option - constrain atom variables as a set; constrain sum of frac & equivalence all other parameters - intended for multiple atoms on same site
fix bug in instrument parms flag copy

Location:

trunk

Files:

• GSASIIconstrGUI.py (modified) (5 diffs)
• GSASIIgrid.py (modified) (2 diffs)
• GSASIIplot.py (modified) (1 diff)
• GSASIIpwd.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (2 diffs)

trunk/GSASIIconstrGUI.py

@@ -676 +676 @@
         legend = "Select variables to make equivalent (only one of the variables will be varied when all are set to be varied)"
         GetAddVars(page,title1,title2,varList,constrDictEnt,'equivalence')
+        
+    def OnAddAtomEquiv(event):
+        ''' Add equivalences between all parameters on atoms '''
+        page = G2frame.Page
+        vartype,varList,constrDictEnt = PageSelection(page)
+        title1 = "Setup equivalent atom variables"
+        title2 = "Select additional atoms(s) to be equivalent with "
+        if not varList:
+            G2frame.ErrorDialog('No variables','There are no variables of type '+vartype,
+                                parent=G2frame.dataFrame)
+            return
+        legend = "Select atoms to make equivalent (only one of the atom variables will be varied when all are set to be varied)"
+        GetAddAtomVars(page,title1,title2,varList,constrDictEnt,'equivalence')
    
     def OnAddFunction(event):
@@ -729 +742 @@
                     data[constrDictEnt] += newcons
         dlg.Destroy()
+        OnPageChanged(None)
+                        
+    def GetAddAtomVars(page,title1,title2,varList,constrDictEnt,constType):
+        '''Get the atom variables to be added for OnAddAtomEquiv. Then create and 
+        check the constraints.
+        '''
+        Atoms = {G2obj.VarDescr(i)[0]:[] for i in varList if 'Atom' in G2obj.VarDescr(i)[0]}
+        for item in varList:
+            atName = G2obj.VarDescr(item)[0]
+            if atName in Atoms:
+                Atoms[atName].append(item)
+        AtNames = Atoms.keys()
+        AtNames.sort()
+        dlg = G2G.G2SingleChoiceDialog(G2frame.dataFrame,'Select 1st atom:',
+                                      title1,AtNames,
+                                      monoFont=True,size=(625,400))
+        dlg.CenterOnParent()
+        FrstAtom = ''
+        if dlg.ShowModal() == wx.ID_OK:
+            sel = dlg.GetSelection()
+            FrstAtom = AtNames[sel]
+            AtNames.remove(FrstAtom)
+        dlg.Destroy()
+        if FrstAtom == '':
+            print 'no atom selected'
+            return
+        dlg = G2G.G2MultiChoiceDialog(
+            G2frame.dataFrame,title2+FrstAtom,
+            'Constrain '+str(FrstAtom)+' with...',AtNames,
+            toggle=False,size=(625,400),monoFont=True)
+        if dlg.ShowModal() == wx.ID_OK:
+            Selections = dlg.GetSelections()[:]
+        dlg.Destroy()
+        for name in Atoms[FrstAtom]:
+            newcons = []
+            constr = [[1.0,G2obj.G2VarObj(name)]]
+            pref = name.rsplit(':',1)[0]
+            for sel in Selections:
+                id = Atoms[AtNames[sel]][0].rsplit(':',1)[-1]
+                constr += [[1.0,G2obj.G2VarObj('%s:%s'%(pref,id))]]
+            if 'frac' in pref:
+                newcons = [constr+[1.0,None,'c']]
+            else:
+                newcons = [constr+[None,None,'e']]
+            if len(newcons) > 0:
+                if CheckAddedConstraint(newcons):
+                    data[constrDictEnt] += newcons
         OnPageChanged(None)
                         
@@ -950 +1010 @@
         oldPage = G2frame.dataDisplay.ChangeSelection(page)
         text = G2frame.dataDisplay.GetPageText(page)
+        G2frame.dataFrame.ConstraintEdit.Enable(G2gd.wxID_EQUIVALANCEATOMS,False)
         if text == 'Histogram/Phase constraints':
             G2frame.Page = [page,'hap']
@@ -958 +1019 @@
         elif text == 'Phase constraints':
             G2frame.Page = [page,'phs']
+            G2frame.dataFrame.ConstraintEdit.Enable(G2gd.wxID_EQUIVALANCEATOMS,True)
             UpdateConstraintPanel(PhaseConstr,'Phase')
         elif text == 'Global constraints':
@@ -991 +1053 @@
     G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddEquivalence, id=G2gd.wxID_EQUIVADD)
     G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddHold, id=G2gd.wxID_HOLDADD)
+    G2frame.dataFrame.Bind(wx.EVT_MENU, OnAddAtomEquiv, id=G2gd.wxID_EQUIVALANCEATOMS)
     # tab commands
     for id in (G2gd.wxID_CONSPHASE,

trunk/GSASIIgrid.py

@@ -117 +117 @@
 
 [ wxID_CONSTRAINTADD,wxID_EQUIVADD,wxID_HOLDADD,wxID_FUNCTADD,
-  wxID_CONSPHASE, wxID_CONSHIST, wxID_CONSHAP, wxID_CONSGLOBAL,
-] = [wx.NewId() for item in range(8)]
+  wxID_CONSPHASE, wxID_CONSHIST, wxID_CONSHAP, wxID_CONSGLOBAL,wxID_EQUIVALANCEATOMS,
+] = [wx.NewId() for item in range(9)]
 
 [ wxID_RESTRAINTADD, wxID_RESTSELPHASE,wxID_RESTDELETE, wxID_RESRCHANGEVAL, 
@@ -619 +619 @@
         self.ConstraintEdit.Append(id=wxID_FUNCTADD, kind=wx.ITEM_NORMAL,text='Add New Var',
             help='Add variable composed of existing parameter')
+        self.ConstraintEdit.Append(id=wxID_EQUIVALANCEATOMS, kind=wx.ITEM_NORMAL,text='Add atom equivalence',
+            help='Add equivalences between atom parameter values')
+        self.ConstraintEdit.Enable(wxID_EQUIVALANCEATOMS,False)
         self.PostfillDataMenu()
 

trunk/GSASIIplot.py

@@ -2485 +2485 @@
 #    sig = lambda Th,U,V,W: 1.17741*math.sqrt(U*tand(Th)**2+V*tand(Th)+W)*math.pi/18000.
 #    gam = lambda Th,X,Y: (X/cosd(Th)+Y*tand(Th))*math.pi/18000.
-    gamFW = lambda s,g: np.exp(np.log(s**5+2.69269*s**4*g+2.42843*s**3*g**2+4.47163*s**2*g**3+0.07842*s*g**4+g**5)/5.)
+#    gamFW = lambda s,g: np.exp(np.log(s**5+2.69269*s**4*g+2.42843*s**3*g**2+4.47163*s**2*g**3+0.07842*s*g**4+g**5)/5.)
 #    gamFW2 = lambda s,g: math.sqrt(s**2+(0.4654996*g)**2)+.5345004*g  #Ubaldo Bafile - private communication
     PatternId = G2frame.PatternId

trunk/GSASIIpwd.py

@@ -479 +479 @@
     
 def getFWHM(pos,Inst):
-    'needs a doc string'
-    sig = lambda Th,U,V,W: 1.17741*math.sqrt(max(0.001,U*tand(Th)**2+V*tand(Th)+W))*math.pi/180.
+    '1.17741*pi/180 = sqrt(8ln2)/(2pi/180)'
+    sig = lambda Th,U,V,W: 1.17741*np.sqrt(max(0.001,U*tand(Th)**2+V*tand(Th)+W))*np.pi/180.
     sigTOF = lambda dsp,S0,S1,S2,Sq:  S0+S1*dsp**2+S2*dsp**4+Sq/dsp**2
     gam = lambda Th,X,Y: (X/cosd(Th)+Y*tand(Th))*math.pi/180.

trunk/GSASIIpwdGUI.py

@@ -1311 +1311 @@
             return
         keys = data.keys()
+        try:
+            keys.remove('Source')
+        except ListError:
+            pass
         flags = dict(zip(keys,[data[key][2] for key in keys]))
         instType = data['Type'][0]
@@ -1329 +1333 @@
             if len(data) == len(instData) and instType == instData['Type'][0]:   #don't mix data types or lam & lam1/lam2 parms!
                 for item in instData:
-                    instData[item][2] = copy.copy(flags[item])
+                    if item not in ['Source',]:
+                        instData[item][2] = copy.copy(flags[item])
             else:
                 print item+' not copied - instrument parameters not commensurate'