Changeset 1483

Timestamp:

Sep 2, 2014 4:45:58 PM (7 years ago)

Author:

vondreele

Message:

fix Export of HKLs from PWDR histograms

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIddataGUI.py (modified) (1 diff)
• GSASIIstrIO.py (modified) (2 diffs)
• testDeriv.py (modified) (2 diffs)

trunk/GSASII.py

@@ -2839 +2839 @@
                                     peaks = data[phase]
                                     file.write("%s %s %s \n" % (name,phase,' Reflection List'))
-                                    file.write('%s \n'%(' h  k  l  m  d-space 2-theta wid F**2'))                
-                                    for peak in peaks:
+                                    if 'T' in peaks.get('Type','PXC'):
+                                        file.write('%s \n'%('   h   k   l   m    d-space     TOF         wid        F**2'))
+                                    else:                
+                                        file.write('%s \n'%('   h   k   l   m    d-space   2-theta       wid        F**2'))
+                                    for peak in peaks['RefList']:
                                         FWHM = G2pwd.getgamFW(peak[7],peak[6])/50.      #to get delta-2-theta in deg.
-                                        file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
-                                            (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
+                                        if 'T' in peaks.get('Type','PXC'):
+                                            file.write(" %3d %3d %3d %3d %10.5f %10.2f %10.5f %10.3f \n" % \
+                                                (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
+                                        else:
+                                            file.write(" %3d %3d %3d %3d %10.5f %10.5f %10.5f %10.3f \n" % \
+                                                (int(peak[0]),int(peak[1]),int(peak[2]),int(peak[3]),peak[4],peak[5],FWHM,peak[8]))
                             item2, cookie2 = self.PatternTree.GetNextChild(item, cookie2)                            
                     item, cookie = self.PatternTree.GetNextChild(self.root, cookie)                            

trunk/GSASIIddataGUI.py

@@ -262 +262 @@
         try:
             value = float(Obj.GetValue())
-            if 0.1 <= value <= 1:
+            if 0 <= value <= 1:
                 UseList[hist][name][1][2] = value
             else:

trunk/GSASIIstrIO.py

@@ -1825 +1825 @@
                                 Uniq.append(uniq)
                                 Phi.append(phi)
-                    Histogram['Reflection Lists'][phase] = {'RefList':np.array(refList),'FF':{}}
+                    Histogram['Reflection Lists'][phase] = {'RefList':np.array(refList),'FF':{},'Type':inst['Type'][0]}
             elif 'HKLF' in histogram:
                 inst = Histogram['Instrument Parameters'][0]
@@ -2069 +2069 @@
                 for item in ['Mustrain','Size']:
                     hapData[item][1][2] = parmDict[pfx+item+';mx']
-                    hapData[item][1][2] = min(1.,max(0.1,hapData[item][1][2]))
+                    hapData[item][1][2] = min(1.,max(0.,hapData[item][1][2]))
                     if pfx+item+';mx' in sigDict:
                         SizeMuStrSig[pfx+item][0][2] = sigDict[pfx+item+';mx']

trunk/testDeriv.py

@@ -50 +50 @@
     def _init_ctrls(self, parent):
         wx.Frame.__init__(self, name='testDeriv', parent=parent,
-            size=wx.Size(750, 250),style=wx.DEFAULT_FRAME_STYLE, title='Test Jacobian Derivatives')
+            size=wx.Size(800, 250),style=wx.DEFAULT_FRAME_STYLE, title='Test Jacobian Derivatives')
         self.testDerivMenu = wx.MenuBar()
         self.File = wx.Menu(title='')
@@ -142 +142 @@
         self.testDerivPanel.SetSizer(mainSizer)    
         Size = mainSizer.Fit(self.testDerivPanel)
-        Size[0] = 750
+        Size[0] = 800
         Size[1] = max(Size[1],290) + 35
         self.testDerivPanel.SetScrollbars(10,10,Size[0]/10-4,Size[1]/10-1)