Changeset 5058

Timestamp:

Oct 29, 2021 4:20:04 PM (2 years ago)

Author:

vondreele

Message:

provide sliders for mode displacements - not connected yet

Location:

trunk

Files:

• GSASIIconstrGUI.py (modified) (1 diff)
• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (4 diffs)
• GSASIIpwd.py (modified) (1 diff)
• imports/G2phase_CIF.py (modified) (3 diffs)

trunk/GSASIIconstrGUI.py

@@ -3847 +3847 @@
     ISO = data['ISODISTORT']
     mainSizer.Add(wx.StaticText(dlg,wx.ID_ANY,
-        'ISODISTORT mode computation for cordinates in phase '+str(data['General'].get('Name'))))
+        'ISODISTORT mode computation for coordinates in phase '+str(data['General'].get('Name'))))
     aSizer = wx.BoxSizer(wx.HORIZONTAL)
     panel1 = wxscroll.ScrolledPanel(

trunk/GSASIImath.py

@@ -2069 +2069 @@
                 drawatom[dcx+3:dcx+6] = M
     return drawAtoms,Fade
+
+def ApplyModeDisp(data):
+    ''' Applies ISODISTORT mode displacements to drawing atoms
+    '''
+    return
+    # generalData = data['General']
+    # cell = generalData['Cell'][1:7]
+    # G,g = G2lat.cell2Gmat(cell)
+    # SGData = generalData['SGData']
+    # cx,ct,cs,cia = getAtomPtrs(data)
+    # drawingData = data['Drawing']
+    # dcx,dct,dcs,dci = getAtomPtrs(data,True)
+    # atoms = data['Atoms']
+    # drawAtoms = drawingData['Atoms']
+    # for atom in atoms:
+    #     atxyz = np.array(atom[cx:cx+3])
+    #     indx = FindAtomIndexByIDs(drawAtoms,dci,[atom[cia+8],],True)
+    #     for ind in indx:
+    #         drawatom = drawAtoms[ind]
+    #         opr = drawatom[dcs-1]            
+    #         X = G2spc.ApplyStringOps(opr,SGData,atxyz+wave)
+    #         drawatom[dcx:dcx+3] = X
+
     
 # gauleg.py Gauss Legendre numerical quadrature, x and w computation 

trunk/GSASIIphsGUI.py

@@ -6651 +6651 @@
             modeDisp[idsp] = (Obj.GetValue()-100)/1000.
             dispVal.SetValue(modeDisp[idsp])
-            
-        
-        Indx = {}        
+            G2mth.ApplyModeDisp(data)
+            G2plt.PlotStructure(G2frame,data)
+            
+        def OnDispVal(invalid,value,tc):
+            idsp,displ = Indx[tc.GetId()]
+            displ.SetValue(int(value*1000)+100)
+            G2mth.ApplyModeDisp(data)
+            G2plt.PlotStructure(G2frame,data)
+           
+        def OnReset(event):
+            data['ISODISTORT']['modeDispl'] = np.zeros(len(data['ISODISTORT']['G2ModeList']))
+            G2mth.ApplyModeDisp(data)
+            G2plt.PlotStructure(G2frame,data)
+            UpdateISODISTORT()                                   
+        
+        Indx = {}      
         if 'radio' not in data['ISODISTORT']:
             if not data['ISODISTORT']:
@@ -6660 +6673 @@
                 SetPhaseWindow(ISODIST,mainSizer,Scroll=Scroll)                
                 return
+#patch
+            if 'modeDispl' not in data['ISODISTORT']:
+                data['ISODISTORT']['modeDispl'] = np.zeros(len(data['ISODISTORT']['G2ModeList']))
+#end patch
             mainSizer = wx.BoxSizer(wx.VERTICAL)
             topSizer = wx.BoxSizer(wx.VERTICAL)   
@@ -6670 +6687 @@
   J. Appl. Cryst. 39, 607-614 (2006).
   '''),0,WACV)
-            topSizer.Add(wx.StaticText(ISODIST,label=' Adjust magnitude of distortion modes (-0.1 to +0.1):'))
+            lineSizer = wx.BoxSizer(wx.HORIZONTAL)            
+            lineSizer.Add(wx.StaticText(ISODIST,label=' Adjust magnitude of distortion modes (-0.1 to +0.1):  '),0,WACV)
+            reset = wx.Button(ISODIST,label='Reset modes')
+            reset.Bind(wx.EVT_BUTTON,OnReset)
+            lineSizer.Add(reset,0,WACV)
+            topSizer.Add(lineSizer,0,WACV)
             slideSizer = wx.FlexGridSizer(0,3,0,0)
             slideSizer.AddGrowableCol(2,1)
-            modeDisp = np.zeros(len(data['ISODISTORT']['G2ModeList']))
+            modeDisp = data['ISODISTORT']['modeDispl']
             for idsp,item in enumerate(data['ISODISTORT']['G2ModeList']):
                 slideSizer.Add(wx.StaticText(ISODIST,label=item.name),0,WACV)
-                dispVal = G2G.ValidatedTxtCtrl(ISODIST,modeDisp,idsp,xmin=-0.1,xmax=0.1,size=(50,20))
+                dispVal = G2G.ValidatedTxtCtrl(ISODIST,modeDisp,idsp,xmin=-0.1,xmax=0.1,size=(50,20),OnLeave=OnDispVal)
                 slideSizer.Add(dispVal,0,WACV)
                 displ = wx.Slider(ISODIST,style=wx.SL_HORIZONTAL,value=int(modeDisp[idsp]*1000)+100)
@@ -6682 +6704 @@
                 displ.Bind(wx.EVT_SLIDER, OnDispl)
                 Indx[displ.GetId()] = [idsp,dispVal]
+                Indx[dispVal.GetId()] = [idsp,displ]
                 slideSizer.Add(displ,1,wx.EXPAND|wx.RIGHT)
+            slideSizer.SetMinSize(wx.Size(350,10))
             topSizer.Add(slideSizer)
             mainSizer.Add(topSizer)

trunk/GSASIIpwd.py

@@ -3442 +3442 @@
     return np.array(bondAngles)
     
+    
 #### Reflectometry calculations ################################################################################
 def REFDRefine(Profile,ProfDict,Inst,Limits,Substances,data):

trunk/imports/G2phase_CIF.py

@@ -785 +785 @@
             # create the constraints
             modeVarList = []
+            modeDispl = []
             for i,row in enumerate(displacivemodeInvmatrix):
                 constraint = []
@@ -795 +796 @@
                 constraint += [modeVar,False,'f']
                 self.Constraints.append(constraint)
+                modeDispl.append(0.0)
             # normilization constants
             normlist = []
@@ -820 +822 @@
                 'Var2ModeMatrix' : displacivemodeInvmatrix,
                 'Mode2VarMatrix' : displacivemodematrix,
+                'modeDispl' : modeDispl
                 })
             # make explaination dictionary