Changeset 1207

Timestamp:

Jan 29, 2014 9:48:43 AM (8 years ago)

Author:

vondreele

Message:

add contrast calculator GUI (does nothing yet) to SASD
fix notebook editor - OK in Win & linux
small mod to MC/SA calcs & GUI

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIIO.py (modified) (2 diffs)
• GSASIIgrid.py (modified) (4 diffs)
• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (2 diffs)

trunk/GSASII.py

@@ -1561 +1561 @@
                 self.PatternTree.AppendItem(Id,text='Sample Parameters'),
                 rd.Sample)
+            self.PatternTree.SetItemPyData(
+                self.PatternTree.AppendItem(Id,text='Contrast'),
+                {})     #Fill in defaults here
             self.PatternTree.SetItemPyData(
                 self.PatternTree.AppendItem(Id,text='Models'),

trunk/GSASIIIO.py

@@ -887 +887 @@
                 G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Reflection Lists'),{})
             elif 'SASD' in name:             
+                G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Contrast'),{})
                 G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,Id,'Models'),{})
         else:
@@ -906 +907 @@
                 G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Reflection Lists'),{})
             elif 'SASD' in name:             
+                G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Contrast'),{})
                 G2frame.PatternTree.SetItemPyData(G2frame.PatternTree.AppendItem(Id,text='Models'),{})
             valuesdict = {

trunk/GSASIIgrid.py

@@ -24 +24 @@
 import numpy as np
 import numpy.ma as ma
-import os.path
+import os
 import wx.html        # could postpone this for quicker startup
 import webbrowser     # could postpone this for quicker startup
@@ -2374 +2374 @@
         self.SelectPhase = self.ReflEdit.Append(help='Select phase for reflection list',id=wxID_SELECTPHASE, 
             kind=wx.ITEM_NORMAL,text='Select phase')
+        self.PostfillDataMenu()
+        
+        #SASD/ Contrast calculator
+        self.ContrastMenu = wx.MenuBar()
+        self.PrefillDataMenu(self.ContrastMenu,helpType='Contrast')
+        self.ContrastEdit = wx.Menu(title='')
+        self.ContrastMenu.Append(menu=self.ContrastEdit, title='Models')
         self.PostfillDataMenu()
         
@@ -3000 +3007 @@
         data = G2frame.dataDisplay.GetValue().split('\n')
         G2frame.PatternTree.SetItemPyData(GetPatternTreeItemId(G2frame,G2frame.root,'Notebook'),data)
+        if 'nt' not in os.name:
+            G2frame.dataDisplay.AppendText('\n')
                     
     if G2frame.dataDisplay:
@@ -3835 +3844 @@
         data = G2frame.PatternTree.GetItemPyData(item)
         G2pdG.UpdateModelsGrid(G2frame,data)
+    elif G2frame.PatternTree.GetItemText(item) == 'Contrast':
+        G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)
+        G2frame.PickId = item
+        data = G2frame.PatternTree.GetItemPyData(item)
+        G2pdG.UpdateContrastGrid(G2frame,data)
     elif G2frame.PatternTree.GetItemText(item) == 'Sample Parameters':
         G2frame.PatternId = G2frame.PatternTree.GetItemParent(item)

trunk/GSASIImath.py

@@ -2696 +2696 @@
         HX2pi = 2.*np.pi*np.inner(allX,refList[:3].T)           #form 2piHX for every H,X pair
         Aterm = refList[3]*np.sum(allFF*np.cos(HX2pi),axis=0)**2    #compute real part for all H
-        if ifInv:
-            refList[5] = Aterm
-        else:
-            Bterm = refList[3]*np.sum(allFF*np.sin(HX2pi),axis=0)**2    #imaginary part for all H
-            refList[5] = Aterm+Bterm
+        refList[5] = Aterm
+        if not ifInv:
+            refList[5] += refList[3]*np.sum(allFF*np.sin(HX2pi),axis=0)**2    #imaginary part for all H
         if len(cosTable):        #apply MD correction
             refList[5] *= np.sum(np.sqrt((MDval/(cosTable*(MDval**3-1.)+1.))**3),axis=1)/cosTable.shape[1]

trunk/GSASIIphsGUI.py

@@ -755 +755 @@
             line2Sizer = wx.BoxSizer(wx.HORIZONTAL)
             line2Sizer.Add(wx.StaticText(General,label=' MC/SA runs: '),0,wx.ALIGN_CENTER_VERTICAL)
-            Cchoice = ['1','2','3','6','10','20','30','60','100']
+            Cchoice = ['1','2','4','8','16','32','64','128','256']
             cycles = wx.ComboBox(General,-1,value=str(MCSAdata.get('Cycles',1)),choices=Cchoice,
                 style=wx.CB_READONLY|wx.CB_DROPDOWN)

trunk/GSASIIpwdGUI.py

@@ -2063 +2063 @@
     
 ################################################################################
+#####  SASD Contrast 
+################################################################################
+           
+def UpdateContrastGrid(G2frame,data):
+    '''respond to selection of SASD Contrast data tree item.
+    '''
+    
+    def FillDefaultContrast():
+        data = {}
+            
+    G2gd.SetDataMenuBar(G2frame,G2frame.dataFrame.ContrastMenu)
+    if not G2frame.dataFrame.GetStatusBar():
+        Status = G2frame.dataFrame.CreateStatusBar()
+    if not len(data):
+        FillDefaultContrast()    
+    G2frame.dataDisplay = wx.Panel(G2frame.dataFrame)
+        
+       
+################################################################################
 #####  SASD Models 
 ################################################################################           
@@ -2083 +2102 @@
     if not G2frame.dataFrame.GetStatusBar():
         Status = G2frame.dataFrame.CreateStatusBar()
-    if not len(data['Model']):
+    if not len(data):
         FillDefaultModel()    
     G2frame.dataDisplay = wx.Panel(G2frame.dataFrame)