Changeset 5362

Timestamp:

Nov 3, 2022 8:16:02 PM (11 months ago)

Author:

toby

Message:

Laue Fringe bug fixes

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (1 diff)
• GSASIIpwd.py (modified) (8 diffs)
• GSASIIpwdGUI.py (modified) (8 diffs)
• docs/source/packages.rst (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -6544 +6544 @@
             'Make new phase from selected unit cell')
         self.ExportCells = self.IndexEdit.Append(G2G.wxID_EXPORTCELLS,'Export cell list','Export cell list to csv file')
+        G2G.Define_wxId('wxID_SHOWGENHKLS')
+        self.IndexEdit.Append(G2G.wxID_SHOWGENHKLS,'Show reflections','Show generated reflection positions on console')
         self.PostfillDataMenu()
         self.LoadCell.Enable(False)

trunk/GSASIIpwd.py

@@ -2127 +2127 @@
 def getHeaderInfo(dataType):
     '''Provide parameter name, label name and formatting information for the 
-    contents of the peak table and where used in DoPeakFit
+    contents of the Peak Table and where used in DoPeakFit
     '''
     names = ['pos','int']
     lnames = ['position','intensity']
     if 'LF' in dataType:
-        names = ['int','sig','gam','damp','asym','l']
-        lnames = ['intensity','sigma','gamma','satellite\ndamping','satellite\nasym','00l']
-        fmt = ["%10.2f","%10.3f","%10.3f","%10.3f","%10.3f","%4d"]
+        names = ['int','sig','gam','damp','asym','l','ttheta']
+        lnames = ['intensity','sigma','gamma','satellite\ndamping',
+                      'satellite\nasym','00l',
+                      #'2theta    '
+                      '2\u03B8'
+                      ]
+        fmt = ["%10.2f","%10.3f","%10.3f","%10.3f","%10.3f","%4d","%7.3f"]
     elif 'C' in dataType:
         names += ['sig','gam']
@@ -2346 +2350 @@
         peakVary = []
         names,_,_ = getHeaderInfo(dataType)
-        off = 0
-        if 'LF' in dataType: off = 2
+        if 'LF' in dataType:
+            off = 2
+            names = names[:-1] # drop 2nd 2theta value
+        else:
+            off = 0
         for i,peak in enumerate(Peaks):
             if type(peak) is dict:
@@ -2363 +2370 @@
         the parmDict array
         '''
+        names,_,_ = getHeaderInfo(Inst['Type'][0])
         off = 0
         if 'LF' in Inst['Type'][0]: 
@@ -2368 +2376 @@
             if 'clat' in varyList:
                 Peaks[-1]['clat'] = parmDict['clat']
-        names,_,_ = getHeaderInfo(Inst['Type'][0])
+            names = names[:-1] # drop 2nd 2theta value
         for i,peak in enumerate(Peaks):
             if type(peak) is dict:
@@ -2378 +2386 @@
             if 'pos'+str(i) not in parmDict: continue
             pos = parmDict['pos'+str(i)]
-            if 'LF' in Inst['Type'][0]: peak[0] = pos
+            if 'LF' in Inst['Type'][0]:
+                peak[0] = pos
+                peak[-1] = pos
             if 'difC' in Inst:
                 dsp = pos/Inst['difC'][1]
@@ -2414 +2424 @@
         head = 13*' '
         for name in names:
-            if name in ['alp','bet']:
+            if name == 'l':
+                head += name.center(3)+'    '
+            elif name == 'ttheta':
+                continue
+            elif name in ['alp','bet']:
                 head += name.center(8)+'esd'.center(8)
             else:
@@ -2428 +2442 @@
                 name = names[j]
                 parName = name+str(i)
+                if parName not in parmDict: continue
                 ptstr += ptfmt[name] % (parmDict[parName])
                 if parName in varyList:
@@ -5323 +5338 @@
         w[len(w)//2:] = w2[len(w)//2:]
         weqdiv = w * np.sin(Qs * ncell * co2)**2 / (np.sin(Qs * co2)**2)
+        weqdiv[:np.searchsorted(Qs,posQ - np.pi/self.param_dicts[me]['clat'])] = 0  # isolate central peak, if needed
+        weqdiv[np.searchsorted(Qs,posQ + np.pi/self.param_dicts[me]['clat']):] = 0
         conv = FP.best_rfft(weqdiv)
         conv[1::2] *= -1 #flip center

trunk/GSASIIpwdGUI.py

@@ -1122 +1122 @@
             for i in range(len(data['LFpeaks'])):
                 data['peaks'][i][2:] = data['LFpeaks'][i]
+            wx.CallAfter(UpdatePeakGrid,G2frame,data)
         if data['peaks']:
             OnPeakFit(noFit=True)
@@ -1131 +1132 @@
         state = G2frame.dataWindow.setPeakMode.IsChecked()
         G2pwd.setPeakInstPrmMode(state)
+
+    def ShiftLFc(event):
+        '''Shift the Laue Fringe lattice parameter
+        '''
+        Obj = event.GetEventObject()
+        move = Obj.GetValue()
+        Obj.SetValue(0)
+        data['LaueFringe']['clat'] *= 1. + move/2000.
+        wx.CallAfter(RefreshPeakGrid,None)
 
     #======================================================================
@@ -1166 +1176 @@
     PatternId = G2frame.PatternId
     Inst = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,PatternId, 'Instrument Parameters'))[0]
+    # Create the header on the Peak Table
     for i in range(len(data['peaks'])): rowLabels.append(str(i+1))
     colLabels = []
@@ -1171 +1182 @@
     for _,f,l in zip(*G2pwd.getHeaderInfo(Inst['Type'][0])):
         colLabels.append(l)
-        if "d" in f:
+        if l.startswith('2'):
+            Types.append(wg.GRID_VALUE_FLOAT + ':7,3')
+        elif "d" in f:
             Types.append(wg.GRID_VALUE_NUMBER)
         else:
@@ -1210 +1223 @@
                     data['peaks'][i][0] = 360 * np.arcsin(0.5 * lam / (data['LaueFringe']['clat']/l)) / np.pi
                 data['peaks'][i] += [0., False, 0., False, l, None]
-            data['LFpeaks'].append(data['peaks'][i][2:])
+            peakline = copy.deepcopy(data['peaks'][i][2:])
+            peakline[-1] = data['peaks'][i][0]
+            data['LFpeaks'].append(peakline)
         G2frame.PeakTable = G2G.Table(data['LFpeaks'],rowLabels=rowLabels,colLabels=colLabels,types=Types)
     else:
@@ -1241 +1256 @@
         data['LaueFringe']['Show'] =  data['LaueFringe'].get('Show',0)
         cVal = G2G.ValidatedTxtCtrl(G2frame.dataWindow,data['LaueFringe'],'clat',
-                                    typeHint=float,nDig=(10,4),
+                                    typeHint=float,nDig=(10,4),size=(80,-1),
                                     OnLeave=lambda *arg,**kw:RefreshPeakGrid(None))
         topSizer.Add(cVal,0,WACV)
+        cellSpin = wx.SpinButton(G2frame.dataWindow,style=wx.SP_VERTICAL,size=wx.Size(20,20))
+        cellSpin.SetValue(0)
+        cellSpin.SetRange(-1,1)
+        cellSpin.Bind(wx.EVT_SPIN, ShiftLFc)
+        topSizer.Add(cellSpin,0,WACV)
         cRef = G2G.G2CheckBox(G2frame.dataWindow,'ref',data['LaueFringe'],'clat-ref')
         topSizer.Add(cRef,0,WACV)
@@ -3639 +3659 @@
         finally:
             dlg.Destroy()
-        
+
+    def OnShowGenRefls(event):
+        '''Generate the reflections from the unit cell and 
+        display them in the console window
+        '''
+        OnHklShow(None)
+        for r in G2frame.HKL:
+            print("{0:.0f},{1:.0f},{2:.0f}   2\u03B8={4:7.3f} d={3:8.4f}".format(*r))
+    
     def OnCellChange(invalid,value,tc):
         if invalid:
@@ -4602 +4630 @@
     G2frame.Bind(wx.EVT_MENU, MakeNewPhase, id=G2G.wxID_MAKENEWPHASE)
     G2frame.Bind(wx.EVT_MENU, OnExportCells, id=G2G.wxID_EXPORTCELLS)
+    G2frame.Bind(wx.EVT_MENU, OnShowGenRefls, id=G2G.wxID_SHOWGENHKLS)
         
     if len(data) < 6:

trunk/docs/source/packages.rst

@@ -141 +141 @@
 
   **DIFFaX**
-    Simulate layered structures with faulting
-    
-  **CifFile**
-    A software library used to read data and structures from CIF
+    Simulate layered structures with faulting. https://www.public.asu.edu/~mtreacy/DIFFaX.html
+    
+  **PyCifRW**
+    A software library used to read data and structures from
+    CIF. https://bitbucket.org/jamesrhester/pycifrw
+    
     
   **Shapes**
-    Model small angle scattering with shaped particles
+    Model small angle scattering with shaped particles. 
     
   **NIST FPA**