Changeset 354 for trunk/GSASIIpwd.py

Timestamp:

Aug 25, 2011 10:11:29 AM (12 years ago)

Author:

vondreele

Message:

more cleanup of derivatives

File:

• trunk/GSASIIpwd.py (modified) (6 diffs)

trunk/GSASIIpwd.py

@@ -558 +558 @@
     Df,dFdp,dFds,dFdg,dFdsh = pyd.pydpsvfcj(len(xdata),xdata-pos,pos,sig,gam,shl) #might have to make these numpy arrays?
     sumDf = np.sum(Df)
-    return Df/sumDf,dFdp,dFds,dFdg,dFdsh
+    return Df,dFdp,dFds,dFdg,dFdsh
     
 
@@ -679 +679 @@
             dMdpk = np.zeros(shape=(6,len(xdata)))
             dMdipk = getdFCJVoigt3(pos,sig,gam,shl,xdata[iBeg:iFin])
-            for i in range(5):
-                dMdpk[i][iBeg:iFin] = 100.*dx*intens*dMdipk[i]
-            dMdpk[0][iBeg:iFin] = dMdipk[0]
+            for i in range(1,5):
+                dMdpk[i][iBeg:iFin] += 100.*dx*intens*dMdipk[i]
+            dMdpk[0][iBeg:iFin] += 100.*dx*dMdipk[0]
             dervDict = {'int':dMdpk[0],'pos':dMdpk[1],'sig':dMdpk[2],'gam':dMdpk[3],'shl':dMdpk[4]}
             if Ka2:
@@ -689 +689 @@
                 iFin = min(lenX,iFin+kdelt)
                 if iBeg-iFin:
-                    dMdipk = getdFCJVoigt3(pos2,sig,gam,shl,xdata[iBeg:iFin])
-                    for i in range(5):
-                        dMdpk[i][iBeg:iFin] += 100.*dx*intens*kRatio*dMdipk[i]
-                    dMdpk[0][iBeg:iFin] += kRatio*dMdipk[0]
-                    dMdpk[5][iBeg:iFin] += dMdipk[0]
+                    dMdipk2 = getdFCJVoigt3(pos2,sig,gam,shl,xdata[iBeg:iFin])
+                    for i in range(1,5):
+                        dMdpk[i][iBeg:iFin] += 100.*dx*intens*kRatio*dMdipk2[i]
+                    dMdpk[0][iBeg:iFin] += 100.*dx*kRatio*dMdipk2[0]
+                    dMdpk[5][iBeg:iFin] += 100.*dx*dMdipk2[0]
                     dervDict = {'int':dMdpk[0],'pos':dMdpk[1],'sig':dMdpk[2],'gam':dMdpk[3],'shl':dMdpk[4],'L1/L2':dMdpk[5]*intens}
             for parmName in ['pos','int','sig','gam']:
@@ -1064 +1064 @@
     global parmDict2
     parmDict2 = {
-        'pos0':5.7,'int0':10.0,'sig0':0.5,'gam0':1.0,
-        'U':1.,'V':-1.,'W':0.1,'X':0.0,'Y':2.,'SH/L':0.004,
+        'pos0':5.7,'int0':1000.0,'sig0':0.5,'gam0':1.0,
+        'U':2.,'V':-2.,'W':5.,'X':1.0,'Y':2.,'SH/L':0.01,
         'Back0':5.,'Back1':-0.02,'Back2':.004,
         'Lam1':1.540500,'Lam2':1.544300,'I(L2)/I(L1)':0.5,
@@ -1092 +1092 @@
     if NeedTestData: TestData()
     varyList = [name,]
-    xdata = np.linspace(5.6,5.8,800)
+    xdata = np.linspace(5.6,5.8,400)
     hplot = plotter.add('derivatives test for '+name).gca()
     hplot.plot(xdata,getPeakProfileDerv(parmDict2,xdata,varyList,bakType)[0])
@@ -1107 +1107 @@
     plotter = plot.PlotNotebook()
 #    test0()
-    test2('I(L2)/I(L1)',.0001)
+    for name in ['int0','pos0','sig0','gam0','U','V','W','X','Y','SH/L','I(L2)/I(L1)']:
+        test2(name,.001)
     print "OK"
     plotter.StartEventLoop()