Changeset 4521

Timestamp:

Jul 15, 2020 3:08:04 PM (3 years ago)

Author:

vondreele

Message:

complete pink Rietveld refinement
fix problem with weights
enhance testDeriv
put new pink parms in parm dictionary
fix problem with Instrument parm display after load

Location:

trunk

Files:

• GSASIImpsubs.py (modified) (1 diff)
• GSASIIobj.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (5 diffs)
• testDeriv.py (modified) (5 diffs)

trunk/GSASIImpsubs.py

@@ -180 +180 @@
     yp = np.zeros(len(x)) # not masked
     refl8im = 0
-    Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/100.,refl[7+im]/1.e4)
+    Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/1.e4,refl[7+im]/100.)
     iBeg = max(xB,np.searchsorted(x,refl[5+im]-fmin))
     iFin = max(xB,min(np.searchsorted(x,refl[5+im]+fmax),xF))

trunk/GSASIIobj.py

@@ -1803 +1803 @@
         'WgtFrac':'phase weight fraction',
         'alpha':'TOF profile term',
-        'beta-[01q]':'TOF profile term',
+        'alpha-[01]':'Pink profile term',
+        'beta-[01q]':'TOF/Pink profile term',
         'sig-[012q]':'TOF profile term',
         'dif[ABC]':'TOF to d-space calibration',

trunk/GSASIIpwdGUI.py

@@ -1954 +1954 @@
                     G2frame.GPXtree.SetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId,'Instrument Parameters'),[data,Inst2])
                     RefreshInstrumentGrid(event,doAnyway=True)          #to get peaks updated
+                    UpdateInstrumentGrid(G2frame,data)
                 else:
                     G2frame.ErrorDialog('No match','Bank %d not in %s'%(bank,filename),G2frame)

trunk/GSASIIstrMath.py

@@ -3339 +3339 @@
 #                        print ' ***Error %d,%d,%d missing from Pawley reflection list ***'%(h,k,l)
                         continue
-                Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/100.,refl[7+im]/1.e4)
+                Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/1.e4,refl[7+im]/100.)
                 iBeg = np.searchsorted(x,refl[5+im]-fmin)
                 iFin = np.searchsorted(x,refl[5+im]+fmax)
@@ -3557 +3557 @@
                 Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im])
             elif 'B' in calcControls[hfx+'histType']:
-                Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im]/100.,refl[13+im]/1.e4,refl[6+im],refl[7+im])
+                Wd,fmin,fmax = G2pwd.getWidthsTOF(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/1.e4,refl[7+im]/100.)
             iBeg = np.searchsorted(x,refl[5+im]-fmin)
             iFin = np.searchsorted(x,refl[5+im]+fmax)
@@ -3593 +3593 @@
                 dMdipk = G2pwd.getdEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im],refl[7+im],ma.getdata(x[iBeg:iFin]))
                 for i in range(6):
-                    dMdpk[i] += refl[11+im]*refl[9+im]*dMdipk[i]      #cw[iBeg:iFin]*
+                    dMdpk[i] += refl[11+im]*refl[9+im]*dMdipk[i]
                 dervDict = {'int':dMdpk[0],'pos':dMdpk[1],'alp':dMdpk[2],'bet':dMdpk[3],'sig':dMdpk[4],'gam':dMdpk[5]}            
             elif 'B' in calcControls[hfx+'histType']:
@@ -3602 +3602 @@
                     break
                 dMdpk = np.zeros(shape=(6,lenBF))
-                dMdipk = G2pwd.getdEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/100.,refl[7+im]/1.e4,ma.getdata(x[iBeg:iFin]))
+                dMdipk = G2pwd.getdEpsVoigt(refl[5+im],refl[12+im],refl[13+im],refl[6+im]/1.e4,refl[7+im]/100.,ma.getdata(x[iBeg:iFin]))
                 for i in range(6):
-                    dMdpk[i] += refl[11+im]*refl[9+im]*dMdipk[i]
-                dervDict = {'int':dMdpk[0],'pos':dMdpk[1],'alp':dMdpk[2],'bet':dMdpk[3],'sig':dMdpk[4],'gam':dMdpk[5]}            
+                    dMdpk[i] = cw[iBeg:iFin]*refl[11+im]*refl[9+im]*dMdipk[i]
+                dervDict = {'int':dMdpk[0],'pos':dMdpk[1],'alp':dMdpk[2],'bet':dMdpk[3],'sig':dMdpk[4]/1.e4,'gam':dMdpk[5]/100.}            
             if Phase['General'].get('doPawley'):
                 dMdpw = np.zeros(len(x))
@@ -4107 +4107 @@
             wdy = -ma.sqrt(w[xB:xF])*(yd[xB:xF])
             Histogram['Residuals']['Durbin-Watson'] = ma.sum(ma.diff(wdy)**2)/ma.sum(wdy**2)
-            wdy *= wtFactor
+            wdy *= np.sqrt(wtFactor)
             Histogram['Residuals']['Nobs'] = ma.count(x[xB:xF])
             Nobs += Histogram['Residuals']['Nobs']

trunk/testDeriv.py

@@ -52 +52 @@
     return testDeriv(parent)
     
-[wxID_FILEEXIT, wxID_FILEOPEN, wxID_MAKEPLOTS, wxID_CLEARSEL,
-] = [wx.NewId() for _init_coll_File_Items in range(4)]
+[wxID_FILEEXIT, wxID_FILEOPEN, wxID_MAKEPLOTS, wxID_CLEARSEL,wxID_SELECTALL,
+] = [wx.NewId() for _init_coll_File_Items in range(5)]
 
 def FileDlgFixExt(dlg,file):            #this is needed to fix a problem in linux wx.FileDialog
@@ -70 +70 @@
         self.File.Append(wxID_FILEOPEN,'Open testDeriv file','Open testDeriv')
         self.File.Append(wxID_MAKEPLOTS,'Make plots','Make derivative plots')
+        self.File.Append(wxID_SELECTALL,'Select all')
         self.File.Append(wxID_CLEARSEL,'Clear selections')
         self.File.Append(wxID_FILEEXIT,'Exit','Exit from testDeriv')
@@ -75 +76 @@
         self.Bind(wx.EVT_MENU,self.OnMakePlots,id=wxID_MAKEPLOTS)
         self.Bind(wx.EVT_MENU,self.ClearSelect,id=wxID_CLEARSEL)
+        self.Bind(wx.EVT_MENU,self.SelectAll,id=wxID_SELECTALL)
         self.Bind(wx.EVT_MENU,self.OnFileExit, id=wxID_FILEEXIT)
         self.testDerivMenu.Append(menu=self.File, title='File')
@@ -106 +108 @@
         self.Close()
         
+    def SelectAll(self,event):
+        self.use = [True for name in self.names]
+        for i,name in enumerate(self.names):
+            if 'Back' in name:
+                self.use[i] = False
+        self.UpdateControls(event)
+        
     def ClearSelect(self,event):
         self.use = [False for i in range(len(self.names))]
@@ -126 +135 @@
     def TestRead(self):
         file = open(self.testFile,'rb')
-        if '2' in platform.python_version_tuple()[0]:
-            self.values = cPickle.load(file)
-            self.HistoPhases = cPickle.load(file)
-            (self.constrDict,self.fixedList,self.depVarList) = cPickle.load(file)
-            self.parmDict = cPickle.load(file)
-            self.varylist = cPickle.load(file)
-            self.calcControls = cPickle.load(file)
-            self.pawleyLookup = cPickle.load(file)
-        else:
-            self.values = cPickle.load(file,encoding='Latin-1')
-            self.HistoPhases = cPickle.load(file,encoding='Latin-1')
-            (self.constrDict,self.fixedList,self.depVarList) = cPickle.load(file,encoding='Latin-1')
-            self.parmDict = cPickle.load(file,encoding='Latin-1')
-            self.varylist = cPickle.load(file,encoding='Latin-1')
-            self.calcControls = cPickle.load(file,encoding='Latin-1')
-            self.pawleyLookup = cPickle.load(file,encoding='Latin-1')
+        self.values = cPickle.load(file,encoding='Latin-1')
+        self.HistoPhases = cPickle.load(file,encoding='Latin-1')
+        (self.constrDict,self.fixedList,self.depVarList) = cPickle.load(file,encoding='Latin-1')
+        self.parmDict = cPickle.load(file,encoding='Latin-1')
+        self.varylist = cPickle.load(file,encoding='Latin-1')
+        self.calcControls = cPickle.load(file,encoding='Latin-1')
+        self.pawleyLookup = cPickle.load(file,encoding='Latin-1')
         self.names = self.varylist+self.depVarList
         self.use = [False for i in range(len(self.names))]