Changeset 795 for trunk/GSASIIpwdGUI.py

Timestamp:

Nov 3, 2012 3:22:36 PM (13 years ago)

Author:

vondreele

Message:

implement TOF input, peak search & fitting
auto peak search
convert instrument parms to dictionary
add charge flip on max rho

File:

• trunk/GSASIIpwdGUI.py (modified) (16 diffs)

trunk/GSASIIpwdGUI.py ¶

@@ -13 +13 @@
 import wx.grid as wg
 import numpy as np
+import numpy.ma as ma
 import math
 import time
@@ -20 +21 @@
 import GSASIIpath
 GSASIIpath.SetVersionNumber("$Revision$")
+import GSASIImath as G2mth
 import GSASIIpwd as G2pwd
 import GSASIIIO as G2IO
@@ -29 +31 @@
 import GSASIIElemGUI as G2elemGUI
 import GSASIIElem as G2elem
-
 VERY_LIGHT_GREY = wx.Colour(235,235,235)
-
 # trig functions in degrees
 sind = lambda x: math.sin(x*math.pi/180.)
@@ -58 +58 @@
         'Temperature':300.,'Pressure':1.0,'Humidity':0.0,
         'Voltage':0.0,'Force':0.0,'Gonio. radius':200.0,
-        'Omega':0.0,'Chi':0.0,'Phi':0.0}    
-            
+        'Omega':0.0,'Chi':0.0,'Phi':0.0}
+                         
 ################################################################################
 #####  Powder Peaks
@@ -67 +67 @@
     if G2frame.dataDisplay:
         G2frame.dataFrame.Clear()
+        
+    def OnAutoSearch(event):
+        PatternId = G2frame.PatternId
+        PickId = G2frame.PickId
+        limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
+        inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
+        profile = G2frame.PatternTree.GetItemPyData(PatternId)[1]
+        x0 = profile[0]
+        iBeg = np.searchsorted(x0,limits[0])
+        iFin = np.searchsorted(x0,limits[1])
+        x = x0[iBeg:iFin]
+        y0 = profile[1][iBeg:iFin]
+        y1 = copy.copy(y0)
+        ysig = np.std(y1)
+        offset = [-1,1]
+        ymask = ma.array(y0,mask=(y0<ysig))
+        for off in offset:
+            ymask = ma.array(ymask,mask=(ymask-np.roll(y0,off)<=0.))
+        indx = ymask.nonzero()
+        mags = ymask[indx]
+        poss = x[indx]
+        for pos,mag in zip(poss,mags):
+            data.append(G2mth.setPeakparms(inst,pos,mag))
+        UpdatePeakGrid(G2frame,data)
+        G2plt.PlotPatterns(G2frame)        
     
     def OnUnDo(event):
@@ -149 +174 @@
         PatternId = G2frame.PatternId
         PickId = G2frame.PickId
+        Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
         peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
         if not peaks:
             G2frame.ErrorDialog('No peaks!','Nothing to do!')
             return
-        Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
         for peak in peaks:
             if 'C' in Inst['Type'][0]:
@@ -159 +184 @@
                 peak[6] = Inst['X'][1]/cosd(peak[0]/2.0)+Inst['Y'][1]*tand(peak[0]/2.0)
             else:
-                pass
+                dsp = peak[0]/Inst['difC'][0]
+                peak[4] = Inst['alpha'][0]*dsp
+                peak[6] = Inst['beta-0'][0]+Inst['beta-1'][0]/dsp**4
+                peak[8] = Inst['var-inst'][0]*dsp**2
+                peak[10] = Inst['X'][0]*dsp**2+Inst['Y'][0]*dsp
         UpdatePeakGrid(G2frame,peaks)
                 
@@ -178 +207 @@
        for r in range(G2frame.dataDisplay.GetNumberRows()):
            for c in range(G2frame.dataDisplay.GetNumberCols()):
-               if G2frame.dataDisplay.GetColLabelValue(c) in ['position','intensity','sigma','gamma']:
+               if G2frame.dataDisplay.GetColLabelValue(c) in ['position','intensity','alpha','beta','sigma','gamma']:
                    if float(G2frame.dataDisplay.GetCellValue(r,c)) < 0.:
                        G2frame.dataDisplay.SetCellBackgroundColour(r,c,wx.RED)
@@ -239 +268 @@
     if not G2frame.dataFrame.GetStatusBar():
         Status = G2frame.dataFrame.CreateStatusBar()
+    G2frame.Bind(wx.EVT_MENU, OnAutoSearch, id=G2gd.wxID_AUTOSEARCH)
     G2frame.Bind(wx.EVT_MENU, OnUnDo, id=G2gd.wxID_UNDO)
     G2frame.Bind(wx.EVT_MENU, OnLSQPeakFit, id=G2gd.wxID_LSQPEAKFIT)
@@ -250 +280 @@
     G2frame.PickTable = []
     rowLabels = []
+    PatternId = G2frame.PatternId
+    Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
     for i in range(len(data)): rowLabels.append(str(i+1))
-    colLabels = ['position','refine','intensity','refine','sigma','refine','gamma','refine']
-    Types = [wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,
-        wg.GRID_VALUE_FLOAT+':10,1',wg.GRID_VALUE_BOOL,
-        wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL,
-        wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL]
+    if 'C' in Inst['Type'][0]:
+        colLabels = ['position','refine','intensity','refine','sigma','refine','gamma','refine']
+        Types = [wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,1',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL]
+    else:
+        colLabels = ['position','refine','intensity','refine','alpha','refine',
+            'beta','refine','sigma','refine','gamma','refine']
+        Types = [wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,1',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,4',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL,
+            wg.GRID_VALUE_FLOAT+':10,5',wg.GRID_VALUE_BOOL]
     T = []
     for peak in data:
@@ -642 +684 @@
                     peak[6] = insVal['X']/cosd(peak[0]/2.0)+insVal['Y']*tand(peak[0]/2.0)
             else:
-                pass
-#                for peak in peaks:
-                    
+                for peak in peaks:
+                    dsp = peak[0]/insVal['difC']
+                    peak[4] = insVal['alpha']*dsp
+                    peak[6] = insVal['beta-0']+insVal['beta-1']/dsp**4
+                    peak[8] = insVal['var-inst']*dsp**2
+                    peak[10] = insVal['X']*dsp**2+insVal['Y']*dsp
                     
     def OnLoad(event):
@@ -673 +718 @@
                     S = File.readline()                
                 File.close()
-                data = dict(zip(newItems,zip(newVals,newVals,len(newVals)*[False,])))
-                for item in data:
-                    data[item] = list(data[item])
+                inst = G2IO.makeInstDict(newItems,newVals,len(newVals)*[False,])
                 G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Instrument Parameters'),data)
                 RefreshInstrumentGrid(event,doAnyway=True)          #to get peaks updated
@@ -940 +983 @@
         else:                                   #time of flight (neutrons)
             instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' Azimuth: %7.2f'%(insVal['Azimuth'])),0,wx.ALIGN_CENTER_VERTICAL)
+            instSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,' 2-theta: %7.2f'%(insVal['2-theta'])),0,wx.ALIGN_CENTER_VERTICAL)
+            instSizer.Add((5,5),0)
+            instSizer.Add((5,5),0)
             for item in ['difC','difA','Zero','alpha','beta-0','beta-1','var-inst','X','Y']:
                 fmt = '%10.3f'
@@ -952 +998 @@
                 itemVal.Bind(wx.EVT_KILL_FOCUS,OnItemValue)
                 instSizer.Add(itemVal,0,wx.ALIGN_CENTER_VERTICAL)
-                itemRef = wx.CheckBox(G2frame.dataDisplay,wx.ID_ANY,label=' Refine?')
-                itemRef.SetValue(bool(insRef[item]))
-                RefObj[itemRef.GetId()] = item
-                itemRef.Bind(wx.EVT_CHECKBOX, OnItemRef)
-                instSizer.Add(itemRef,0,wx.ALIGN_CENTER_VERTICAL)
+                if not ifHisto and item in ['difC','difA','Zero',]:
+                    instSizer.Add((5,5),0)
+                else:
+                    itemRef = wx.CheckBox(G2frame.dataDisplay,wx.ID_ANY,label=' Refine?')
+                    itemRef.SetValue(bool(insRef[item]))
+                    RefObj[itemRef.GetId()] = item
+                    itemRef.Bind(wx.EVT_CHECKBOX, OnItemRef)
+                    instSizer.Add(itemRef,0,wx.ALIGN_CENTER_VERTICAL)
         
     else:                       #single crystal data
@@ -1264 +1313 @@
     IndexId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Index Peak List')
     Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
-    try:
-        wave = Inst['Lam'][1]
-    except KeyError:
-        wave = Inst['Lam1'][0]
+    wave = G2mth.getWave(Inst)
     
     def RefreshIndexPeaksGrid(event):
@@ -1369 +1415 @@
         'P 4/m m m','F m m m','I m m m','C m m m','P m m m','C 2/m','P 2/m','P -1']
     Inst = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
-    if 'Lam' in Inst:
-        wave = Inst['Lam'][1]
-    else:
-        wave = Inst['Lam1'][0]
-        
+    wave = G2mth.getWave(Inst)
+    
     def SetLattice(controls):
         ibrav = bravaisSymb.index(controls[5])