Changeset 2560

Timestamp:

Dec 5, 2016 2:42:45 PM (7 years ago)

Author:

vondreele

Message:

make A2Gmat return np.arrays
put in spinners for Background & Container multipliers
fix a couple of Status problems
fix(?) lattice parameter errors for hexagonal & trigonal

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (5 diffs)
• GSASIIstrIO.py (modified) (1 diff)

trunk/GSASIIlattice.py

@@ -128 +128 @@
 
     """
-    G = np.zeros(shape=(3,3))
-    G = [
+    G = np.array([
         [A[0],  A[3]/2.,  A[4]/2.], 
         [A[3]/2.,A[1],    A[5]/2.], 
-        [A[4]/2.,A[5]/2.,    A[2]]]
+        [A[4]/2.,A[5]/2.,    A[2]]])
     if inverse:
         g = nl.inv(G)

trunk/GSASIIpwdGUI.py

@@ -4792 +4792 @@
             data[fileKey][itemKey] = value
             wx.CallAfter(OnComputePDF,None)
+            
+        def OnMoveMult(event):
+            data[key]['Mult'] += multSpin.GetValue()*0.01
+            mult.SetValue('%.3f'%(data[key]['Mult']))
+            wx.CallAfter(OnComputePDF,None)
                         
         item = data[key]
@@ -4802 +4807 @@
         fileSizer.Add(fileName,0,)
         fileSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label='Multiplier:'),0,WACV)
+        mulBox = wx.BoxSizer(wx.HORIZONTAL)
         mult = wx.TextCtrl(G2frame.dataDisplay,value='%.3f'%(item['Mult']),style=wx.TE_PROCESS_ENTER)
         itemDict[mult.GetId()] = [key,'Mult','%.3f']
         mult.Bind(wx.EVT_TEXT_ENTER,OnValueChange)        
         mult.Bind(wx.EVT_KILL_FOCUS,OnValueChange)
-        fileSizer.Add(mult,0,)
+        mulBox.Add(mult,0,)
+        multSpin = wx.SpinButton(G2frame.dataDisplay,style=wx.SP_VERTICAL,size=wx.Size(20,20))
+        multSpin.SetValue(0)
+        multSpin.SetRange(-1,1)
+        multSpin.Bind(wx.EVT_SPIN, OnMoveMult)
+        mulBox.Add(multSpin,0,WACV)
+        fileSizer.Add(mulBox,0,WACV)
         fileSizer.Add(wx.StaticText(parent=G2frame.dataDisplay,label='Add:'),0,WACV)
         add = wx.TextCtrl(G2frame.dataDisplay,value='%.0f'%(item['Add']),style=wx.TE_PROCESS_ENTER)
@@ -5149 +5161 @@
         if not G2frame.dataFrame.GetStatusBar():
             Status = G2frame.dataFrame.CreateStatusBar()
-        Status.SetStatusText('PDF computed')
+            Status.SetStatusText('PDF computed')
         for plot in auxPlot:
             XY = np.array(plot[:2])
@@ -5173 +5185 @@
             if not G2frame.dataFrame.GetStatusBar():
                 Status = G2frame.dataFrame.CreateStatusBar()
-            Status.SetStatusText('All PDFs computed')
+                Status.SetStatusText('All PDFs computed')
             G2plt.PlotISFG(G2frame,newPlot=True,type='I(Q)')
             G2plt.PlotISFG(G2frame,newPlot=True,type='S(Q)')
@@ -5326 +5338 @@
     SQmin.Bind(wx.EVT_KILL_FOCUS,OnSQmin)    
     sqBox.Add(SQmin,0)
-    sqBox.Add(wx.StaticText(G2frame.dataDisplay,label=' to '),0,WACV)
+    sqBox.Add(wx.StaticText(G2frame.dataDisplay,label=' to Qmax '),0,WACV)
     SQmax = wx.TextCtrl(G2frame.dataDisplay,value='%.1f'%(data['QScaleLim'][1]),size=wx.Size(50,20))
     SQmax.Bind(wx.EVT_TEXT_ENTER,OnSQmax)        

trunk/GSASIIstrIO.py

@@ -1545 +1545 @@
     sigVol = Vol**3*np.sqrt(srcvlsq)/2.         #ok - checks with GSAS
     
+    if SGData['SGLaue'] in ['3', '3m1', '31m', '6/m', '6/mmm']:
+        vcov[1,1] = vcov[3,3] = vcov[0,0]
+        vcov[1,2] = vcov[2,1] = vcov[3,1] = vcov[1,3] = vcov[2,3] = vcov[3,2] = vcov[0,2]
+        vcov[0,1] = vcov[1,0] = vcov[0,3] = vcov[3,0] = 1.0
     R123 = Ax[0]*Ax[1]*Ax[2]
     dsasdg = np.zeros((3,6))