Changeset 2646

Timestamp:

Jan 19, 2017 12:18:51 PM (8 years ago)

Author:

vondreele

Message:

added waterfall colors to single & multiple I(Q)..G(r) plots
a start on fitting stacking fault models - does nothing at present

Location:

trunk

Files:

• GSASII.py (modified) (1 diff)
• GSASIIgrid.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (4 diffs)
• GSASIIplot.py (modified) (5 diffs)

trunk/GSASII.py ¶

@@ -2417 +2417 @@
         self.Legend = False
         self.SinglePlot = True
+        self.Waterfall = False
         self.selections= None
         self.PDFselections = None

trunk/GSASIIgrid.py ¶

@@ -86 +86 @@
 ] = [wx.NewId() for item in range(2)]
 
-[ wxID_LOADDIFFAX,wxID_LAYERSIMULATE,wxID_SEQUENCESIMULATE, wxID_COPYPHASE,
-] = [wx.NewId() for item in range(4)]
+[ wxID_LOADDIFFAX,wxID_LAYERSIMULATE,wxID_SEQUENCESIMULATE, wxID_LAYERSFIT, wxID_COPYPHASE,
+] = [wx.NewId() for item in range(5)]
 
 [ wxID_PAWLEYLOAD, wxID_PAWLEYESTIMATE, wxID_PAWLEYUPDATE, wxID_PAWLEYSELALL, wxID_PAWLEYSELNONE,
@@ -2326 +2326 @@
         self.LayerDataEdit.Append(id=wxID_LAYERSIMULATE, kind=wx.ITEM_NORMAL,text='Simulate pattern',
             help='Simulate diffraction pattern from layer stacking')
+        self.LayerDataEdit.Append(id=wxID_LAYERSFIT, kind=wx.ITEM_NORMAL,text='Fit pattern',
+            help='Fit diffraction pattern with layer stacking model')
         self.LayerDataEdit.Append(id=wxID_SEQUENCESIMULATE, kind=wx.ITEM_NORMAL,text='Sequence simulations',
             help='Sequence simulation changing one parameter')

trunk/GSASIIphsGUI.py ¶

@@ -386 +386 @@
                         G2frame.dataFrame.Bind(wx.EVT_MENU, OnSimulate, id=G2gd.wxID_LAYERSIMULATE)
                         G2frame.dataFrame.Bind(wx.EVT_MENU, OnSeqSimulate, id=G2gd.wxID_SEQUENCESIMULATE)
+                        G2frame.dataFrame.Bind(wx.EVT_MENU, OnFitLayers, id=G2gd.wxID_LAYERSFIT)                        
                         if 'Wave Data' in pages:
                             pass
@@ -2737 +2738 @@
             3*[wg.GRID_VALUE_FLOAT+':10,5',]+2*[wg.GRID_VALUE_FLOAT+':10,4',] #x,y,z,frac,Uiso
         transTypes = [wg.GRID_VALUE_FLOAT+':10,3',]+3*[wg.GRID_VALUE_FLOAT+':10,5',]+ \
-            [wg.GRID_VALUE_CHOICE+": ,P,Dx,Dy,Dz",wg.GRID_VALUE_BOOL,]
+            [wg.GRID_VALUE_CHOICE+": ,P,Dx,Dy,Dz,Dxy,Dxz,Dyz,Dxyz",wg.GRID_VALUE_BOOL,]
         plotDefaults = {'oldxy':[0.,0.],'Quaternion':[0.,0.,0.,1.],'cameraPos':30.,'viewDir':[0,0,1],
             'viewPoint':[[0.,0.,0.],[]],}
@@ -3490 +3491 @@
         wx.MessageBox('Simulation finished',caption='Stacking fault simulation',style=wx.ICON_EXCLAMATION)
         wx.CallAfter(UpdateLayerData)
+        
+    def OnFitLayers(event):
+        print ' fit stacking fault model TBD'
+        import scipy.optimize as opt
+        wx.BeginBusyCursor()
+#        Min,Init,Done = SetupPDFEval()
+#        xstart = Init()
+#        rms = Min(xstart)
+#        print('Optimizing corrections to improve G(r) at low r')
+#        print('start: Flat Bkg={:.1f}, BackRatio={:.3f}, Ruland={:.3f} (RMS:{:.2f})'.format(
+#                data['Flat Bkg'],data['BackRatio'],data['Ruland'],rms))
+#        
+#        res = opt.minimize(Min,xstart,bounds=([0,None],[0,1],[0.01,1]),
+#                           method='L-BFGS-B',options={'maxiter':5})
+#        Done(res['x'])      
+#        print('end:   Flat Bkg={:.1f}, BackRatio={:.3f}, Ruland={:.3f} (RMS:{:.2f})\n'.format(
+#                data['Flat Bkg'],data['BackRatio'],data['Ruland'],res['fun']))
+        wx.EndBusyCursor()
+        wx.CallAfter(UpdateLayerData)
+        G2plt.PlotPatterns(G2frame,plotType='PWDR')
         
     def OnSeqSimulate(event):
@@ -7997 +8018 @@
         G2frame.dataFrame.Bind(wx.EVT_MENU, OnLoadDIFFaX, id=G2gd.wxID_LOADDIFFAX)
         G2frame.dataFrame.Bind(wx.EVT_MENU, OnSimulate, id=G2gd.wxID_LAYERSIMULATE)
+        G2frame.dataFrame.Bind(wx.EVT_MENU, OnFitLayers, id=G2gd.wxID_LAYERSFIT)                        
         G2frame.dataFrame.Bind(wx.EVT_MENU, OnSeqSimulate, id=G2gd.wxID_SEQUENCESIMULATE)
         # Draw Options

trunk/GSASIIplot.py ¶

@@ -43 +43 @@
 import OpenGL.GLU as GLU
 import gltext
+import matplotlib.colors as mpcls
 from matplotlib.backends.backend_wx import _load_bitmap
 from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
@@ -2380 +2381 @@
                 G2frame.SinglePlot = False
                 Page.Offset = [0.,0.]
+        elif not G2frame.Contour and event.key == 'w':
+            G2frame.Waterfall = not G2frame.Waterfall
         elif event.key == 'f' and not G2frame.SinglePlot:
             choices = G2gd.GetPatternTreeDataNames(G2frame,'PDF ')
@@ -2450 +2453 @@
     else:
         Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
-            'o: reset offset','t: toggle legend','c: contour on',
+            'o: reset offset','t: toggle legend','c: contour on','w: toggle waterfall colors (slow!)',
             'm: toggle multiplot','s: color scheme','f: select data' )
     Page.keyPress = OnPlotKeyPress
@@ -2536 +2539 @@
         Ymin = np.amin(XYlist.T[1])
         Ymax = np.amax(XYlist.T[1])
+        normcl = mpcls.Normalize(Ymin,Ymax)
         dy = 0.02*(Ymax-Ymin)
         Plot.set_xlim(Xmin-dx,Xmax+dx)
         Plot.set_ylim(Ymin-dy,Ymax+dy)
         acolor = mpl.cm.get_cmap(G2frame.ContourColor)
-        if XYlist.shape[0]>1:            
-            colorRange = np.arange(XYlist.shape[0])
-            lines = mplC.LineCollection(XYlist,cmap=acolor)
-            lines.set_array(colorRange)
+        if XYlist.shape[0]>1:
+            if G2frame.Waterfall:
+                for xylist in XYlist:            
+                    ymin = np.amin(xylist.T[1])
+                    ymax = np.amax(xylist.T[1])
+                    normcl = mpcls.Normalize(ymin,ymax)
+                    colorRange = xylist.T[1]
+                    segs = np.reshape(np.hstack((xylist[:-1],xylist[1:])),(-1,2,2))
+                    line = mplC.LineCollection(segs,cmap=acolor,norm=normcl)
+                    line.set_array(colorRange)
+                    Plot.add_collection(line)
+                axcb = Page.figure.colorbar(line)
+                axcb.set_label('Intensity')
+            else:   #ok
+                lines = mplC.LineCollection(XYlist,cmap=acolor)
+                lines.set_array(np.arange(XYlist.shape[0]))
+                Plot.add_collection(lines)
+                axcb = Page.figure.colorbar(lines)
+                axcb.set_label('PDF number')
         else:
-            lines = mplC.LineCollection(XYlist,color=colors[0])
-        Plot.add_collection(lines)
+            if G2frame.Waterfall:
+                colorRange = XYlist[0].T[1]
+                segs = np.reshape(np.hstack((XYlist[0][:-1],XYlist[0][1:])),(-1,2,2))
+                line = mplC.LineCollection(segs,cmap=acolor,norm=normcl)
+                line.set_array(colorRange)
+                Plot.add_collection(line)
+                axcb = Page.figure.colorbar(line)
+                axcb.set_label('Intensity')
+            else:   #ok
+                line = mplC.LineCollection(XYlist,color=colors[0])
+                Plot.add_collection(line)
         if plotType == 'G(R)':
             Xb = [0.,2.5]
@@ -2555 +2583 @@
         elif plotType == 'S(Q)':
             Plot.axhline(1.,color=wx.BLACK)
-        if XYlist.shape[0] > 1:
-            axcb = Page.figure.colorbar(lines)
-            axcb.set_label('PDF number')
         
 #    elif G2frame.Legend: