Changeset 1341

Timestamp:

May 12, 2014 12:32:16 PM (8 years ago)

Author:

vondreele

Message:

SASD smearing now works
some work with SASD plots

Location:

trunk

Files:

• GSASIIplot.py (modified) (7 diffs)
• GSASIIsasd.py (modified) (7 diffs)

trunk/GSASIIplot.py

@@ -443 +443 @@
     def OnPlotKeyPress(event):
         newPlot = False
-        if event.key == 'w' and 'PWDR' in plottype:
+        if event.key == 'w':
             G2frame.Weight = not G2frame.Weight
-            if not G2frame.Weight:
+            if not G2frame.Weight and 'PWDR' in plottype:
                 G2frame.SinglePlot = True
             newPlot = True
@@ -481 +481 @@
         elif event.key == 'c' and 'PWDR' in plottype:
             newPlot = True
-            G2frame.Contour = not G2frame.Contour
             if not G2frame.Contour:
                 G2frame.SinglePlot = False
                 G2frame.Offset = [0.,0.]
+            else:
+                G2frame.SinglePlot = True                
+            G2frame.Contour = not G2frame.Contour
         elif event.key == 'q': 
             if 'PWDR' in plottype:
@@ -846 +848 @@
             Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)            
     if G2frame.Weight:
-        Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
+        if 'PWDR' in plottype:
+            Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
+        elif 'SASD' in plottype:
+            Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
     else:
         if 'C' in ParmList[0]['Type'][0]:
@@ -862 +867 @@
         ContourY = []
         Nseq = 0
-    if len(PlotList) < 2:
-        G2frame.Contour = False
     for N,Pattern in enumerate(PlotList):
         Parms = ParmList[N]
@@ -948 +951 @@
                         ZB = Z+B
                     Plot.set_yscale("log",nonposy='mask')
-                    Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
+                    if np.any(W>0.):
+                        Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
+                    else:
+                        Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
                 if G2frame.logPlot:
                     if 'PWDR' in plottype:
@@ -954 +960 @@
                         Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
                         Plot.plot(X,Z,colors[(N+1)%6],picker=False)
-                        Plot.plot(X,W,colors[(N+2)%6],picker=False)
+                        Plot.plot(X,W,colors[(N+2)%6],picker=False)     #background
                     elif 'SASD' in plottype:
                         Plot.set_xscale("log",nonposx='mask')
@@ -967 +973 @@
                         else:
                             Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
-                        Plot.plot(X,W,colors[(N+2)%6],picker=False)
+                        Plot.plot(X,W,colors[(N+2)%6],picker=False)     #const. background
                         Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
                 elif G2frame.Weight and 'PWDR' in plottype:

trunk/GSASIIsasd.py

@@ -993 +993 @@
     Fin = np.min([rx[-1],x[-1],Limits[1][1],refLimits[1][1]])
     iBeg = np.searchsorted(x,Beg)
-    iFin = np.searchsorted(x,Fin)
+    iFin = np.searchsorted(x,Fin)+1        #include last point
     sum = np.sum(y[iBeg:iFin])
     refsum = np.sum(np.interp(x[iBeg:iFin],rx,ry,0,0))
@@ -1001 +1001 @@
     return (G*P/Rg**P)*np.exp(scsp.gammaln(P/2))
     
-def SmearData(Ic,Q,slitLen):
-    Qtemp = np.concatenate([Q,20*Q])
-    Ictemp = np.concatenate([Ic,np.zeros_like(Ic)])
-    print Ictemp
-    Icsm = np.zeros_like(Qtemp)
+def SmearData(Ic,Q,slitLen,Back):
     Np = Q.shape[0]
+    Qtemp = np.concatenate([Q,Q[-1]+20*Q])
+    Ictemp = np.concatenate([Ic,Ic[-1]*(1-(Qtemp[Np:]-Qtemp[Np])/(20*Qtemp[Np-1]))])
+    Icsm = np.zeros_like(Q)
     Qsm = 2*slitLen*(np.interp(np.arange(2*Np)/2.,np.arange(Np),Q)-Q[0])/(Q[-1]-Q[0])
     Sp = np.searchsorted(Qsm,slitLen)
-    for i in range(Np):
-        Ism = np.interp(np.sqrt(Q[i]**2+Qsm**2),Qtemp,Ictemp)
-        print Ism
-        raise Exception
-        Icsm[i] = np.sum(Ism[:Sp])
+    DQsm = np.diff(Qsm)[:Sp]
+    Ism = np.interp(np.sqrt(Q[:,np.newaxis]**2+Qsm**2),Qtemp,Ictemp)
+    Icsm = np.sum((Ism[:,:Sp]*DQsm),axis=1)
     Icsm /= slitLen
-    return Icsm   #for now
+    return Icsm
     
 ###############################################################################
@@ -1048 +1045 @@
     wtFactor = ProfDict['wtFactor']
     Ibeg = np.searchsorted(Q,Qmin)
-    Ifin = np.searchsorted(Q,Qmax)
+    Ifin = np.searchsorted(Q,Qmax)+1        #include last point
     BinMag = np.zeros_like(Bins)
     Ic[:] = 0.
@@ -1225 +1222 @@
         slitLen = Sample['SlitLen']
         if slitLen:
-            Ic = SmearData(Ic,Q,slitLen)
+            Ic = SmearData(Ic,Q,slitLen,parmDict['Back'])
         return Ic
         
@@ -1233 +1230 @@
     wtFactor = ProfDict['wtFactor']
     Ibeg = np.searchsorted(Q,Qmin)
-    Ifin = np.searchsorted(Q,Qmax)
+    Ifin = np.searchsorted(Q,Qmax)+1    #include last point
     Ic[:] = 0
     levelTypes,parmDict,varyList,values = GetModelParms()
@@ -1301 +1298 @@
     wtFactor = ProfDict['wtFactor']
     Ibeg = np.searchsorted(Q,Qmin)
-    Ifin = np.searchsorted(Q,Qmax)
+    Ifin = np.searchsorted(Q,Qmax)+1    #include last point
     Ib[:] = Back[0]
     Ic[:] = 0
@@ -1377 +1374 @@
     slitLen = Sample['SlitLen']
     if slitLen:
-        Ic[Ibeg:Ifin] = SmearData(Ic,Q,slitLen)[Ibeg:Ifin]
+        Ic[Ibeg:Ifin] = SmearData(Ic,Q,slitLen,Back[0])[Ibeg:Ifin]
     sasdData['Size Calc'] = [Rbins,Dist]