Changeset 5124

Timestamp:

Jan 6, 2022 8:31:27 AM (7 months ago)

Author:

vondreele

Message:

Fix problem of computing Bragg peak background function with irregular stepped data

File:

• trunk/GSASIIpwd.py (modified) (4 diffs)

trunk/GSASIIpwd.py

@@ -905 +905 @@
     yb = np.zeros_like(xdata)
     nBak = 0
-    cw = np.diff(xdata)
-    cw = np.append(cw,cw[-1])
+    # cw = np.diff(xdata)
+    # cw = np.append(cw,cw[-1])
     sumBk = [0.,0.,0]
     while True:
@@ -1009 +1009 @@
                 iFin = np.searchsorted(xdata,pkP+fmax)
             if 'C' in dataType:
+                # ybi = pkI*getFCJVoigt3(pkP,pkS,pkG,0.002,xdata[iBeg:iFin])[0]
+                # yb[iBeg:iFin] += ybi/cw[iBeg:iFin]
                 ybi = pkI*getFCJVoigt3(pkP,pkS,pkG,0.002,xdata[iBeg:iFin])[0]
-                yb[iBeg:iFin] += ybi/cw[iBeg:iFin]
+                yb[iBeg:iFin] += ybi
             elif 'T' in dataType:
                 ybi = pkI*getEpsVoigt(pkP,1.,1.,pkS,pkG,xdata[iBeg:iFin])[0]
@@ -1047 +1049 @@
     dydpk = np.zeros(shape=(4*parmDict[hfx+'nPeaks'],len(xdata)))
     dydfb = []
-    cw = np.diff(xdata)
-    cw = np.append(cw,cw[-1])
+    # cw = np.diff(xdata)
+    # cw = np.append(cw,cw[-1])
 
     if bakType in ['chebyschev','cosine','chebyschev-1']:
@@ -1148 +1150 @@
                 # dydpk[4*iD+2][iBeg:iFin] += 100.*cw[iBeg:iFin]*pkI*dFds
                 # dydpk[4*iD+3][iBeg:iFin] += 100.*cw[iBeg:iFin]*pkI*dFdg
-                dydpk[4*iD][iBeg:iFin] += 1000.*pkI*dFdp
-                dydpk[4*iD+1][iBeg:iFin] += 1000.*Df
-                dydpk[4*iD+2][iBeg:iFin] += 1000.*pkI*dFds
-                dydpk[4*iD+3][iBeg:iFin] += 1000.*pkI*dFdg
+                dydpk[4*iD][iBeg:iFin] += pkI*dFdp
+                dydpk[4*iD+1][iBeg:iFin] += Df
+                dydpk[4*iD+2][iBeg:iFin] += pkI*dFds
+                dydpk[4*iD+3][iBeg:iFin] += pkI*dFdg
             else:   #'T'OF
                 Df,dFdp,x,x,dFds,dFdg = getdEpsVoigt(pkP,1.,1.,pkS,pkG,xdata[iBeg:iFin])