Changeset 1682 for trunk/GSASIIpwd.py

Timestamp:

Feb 28, 2015 9:16:41 AM (8 years ago)

Author:

vondreele

Message:

do sums of Bragg intensity, and background terms put results into .lst file

File:

• trunk/GSASIIpwd.py (modified) (10 diffs)

trunk/GSASIIpwd.py

@@ -525 +525 @@
     cw = np.diff(xdata)
     cw = np.append(cw,cw[-1])
+    sumBk = [0.,0.,0]
     while True:
         key = pfx+'Back;'+str(nBak)
@@ -531 +532 @@
         else:
             break
+#empirical functions
     if bakType in ['chebyschev','cosine']:
         dt = xdata[-1]-xdata[0]    
@@ -536 +538 @@
             key = pfx+'Back;'+str(iBak)
             if bakType == 'chebyschev':
-                yb += parmDict[key]*(2.*(xdata-xdata[0])/dt-1.)**iBak
+                ybi = parmDict[key]*(2.*(xdata-xdata[0])/dt-1.)**iBak
             elif bakType == 'cosine':
-                yb += parmDict[key]*npcosd(xdata*iBak)
+                ybi = parmDict[key]*npcosd(xdata*iBak)
+            yb += ybi
+            sumBk[0] = np.sum(ybi)
     elif bakType in ['lin interpolate','inv interpolate','log interpolate',]:
         if nBak == 1:
@@ -561 +565 @@
             bakInt = si.interp1d(bakPos,bakVals,'linear')
             yb = bakInt(xdata)
+        sumBk[0] = np.sum(yb)
+#Debye function        
     if pfx+'difC' in parmDict:
         ff = 1.
@@ -578 +584 @@
             dbR = parmDict[pfx+'DebyeR;'+str(iD)]
             dbU = parmDict[pfx+'DebyeU;'+str(iD)]
-            yb += ff*dbA*np.sin(q*dbR)*np.exp(-dbU*q**2)/(q*dbR)
+            ybi = ff*dbA*np.sin(q*dbR)*np.exp(-dbU*q**2)/(q*dbR)
+            yb += ybi
+            sumBk[1] += np.sum(ybi)
             iD += 1       
         except KeyError:
             break
+#peaks
     iD = 0
     while True:
@@ -603 +612 @@
                 iFin = np.searchsorted(xdata,pkP+fmax)
             if 'C' in dataType:
-                yb[iBeg:iFin] += pkI*getFCJVoigt3(pkP,pkS,pkG,0.002,xdata[iBeg:iFin])
+                ybi = pkI*getFCJVoigt3(pkP,pkS,pkG,0.002,xdata[iBeg:iFin])
+                yb[iBeg:iFin] += ybi
             else:   #'T'OF
-                yb[iBeg:iFin] += pkI*getEpsVoigt(pkP,1.,1.,pkS,pkG,xdata[iBeg:iFin])
+                ybi = pkI*getEpsVoigt(pkP,1.,1.,pkS,pkG,xdata[iBeg:iFin])
+                yb[iBeg:iFin] += ybi
+            sumBk[2] += np.sum(ybi)
             iD += 1       
         except KeyError:
@@ -612 +624 @@
             print '**** WARNING - backround peak '+str(iD)+' sigma is negative; fix & try again ****'
             break        
-    return yb
+    return yb,sumBk
     
 def getBackgroundDerv(hfx,parmDict,bakType,dataType,xdata):
@@ -836 +848 @@
     'needs a doc string'
     
-    yb = getBackground('',parmDict,bakType,dataType,xdata)
+    yb = getBackground('',parmDict,bakType,dataType,xdata)[0]
     yc = np.zeros_like(yb)
     cw = np.diff(xdata)
@@ -1574 +1586 @@
         
     sigDict = dict(zip(varyList,sig))
-    yb[xBeg:xFin] = getBackground('',parmDict,bakType,dataType,x[xBeg:xFin])
+    yb[xBeg:xFin] = getBackground('',parmDict,bakType,dataType,x[xBeg:xFin])[0]
     yc[xBeg:xFin] = getPeakProfile(dataType,parmDict,x[xBeg:xFin],varyList,bakType)
     yd[xBeg:xFin] = y[xBeg:xFin]-yc[xBeg:xFin]
@@ -1685 +1697 @@
     msg = 'test '
     gplot = plotter.add('FCJ-Voigt, 11BM').gca()
-    gplot.plot(xdata,getBackground('',parmDict0,bakType,'PXC',xdata))   
+    gplot.plot(xdata,getBackground('',parmDict0,bakType,'PXC',xdata)[0])   
     gplot.plot(xdata,getPeakProfile(parmDict0,xdata,varyList,bakType))
     fplot = plotter.add('FCJ-Voigt, Ka1+2').gca()
-    fplot.plot(xdata,getBackground('',parmDict1,bakType,'PXC',xdata))   
+    fplot.plot(xdata,getBackground('',parmDict1,bakType,'PXC',xdata)[0])   
     fplot.plot(xdata,getPeakProfile(parmDict1,xdata,varyList,bakType))