Changeset 342 for trunk/GSASIIindex.py

Timestamp:

Aug 5, 2011 2:35:43 PM (12 years ago)

Author:

vondreele

Message:

major modifications to get 1st "working" version of Refine
Add GSASIImapvars.py
fix cell refinement in indexing window
single cycle for peak refinement

File:

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

trunk/GSASIIindex.py

@@ -268 +268 @@
     
     values = A2values(ibrav,A)
-    result = so.leastsq(errFit,values,args=(ibrav,Peaks[7],Peaks[4:7],Pwr),
-        full_output=True,factor=0.1)
+    result = so.leastsq(errFit,values,full_output=True,ftol=0.0001,
+        args=(ibrav,Peaks[7],Peaks[4:7],Pwr))
     A = Values2A(ibrav,result[0])
     return True,np.sum(errFit(result[0],ibrav,Peaks[7],Peaks[4:7],Pwr)**2),A,result
@@ -286 +286 @@
     values = A2values(ibrav,A)
     values.append(Z)
-    result = so.leastsq(errFit,values,args=(ibrav,Peaks[7],Peaks[4:7],Peaks[0],wave,Pwr),
-        full_output=True)
+    result = so.leastsq(errFit,values,full_output=True,ftol=0.001,
+        args=(ibrav,Peaks[7],Peaks[4:7],Peaks[0],wave,Pwr))
     A = Values2A(ibrav,result[0][:-1])
     Z = result[0][-1]
@@ -348 +348 @@
     dmin = getDmin(peaks)
     smin = 1.0e10
-    pwr = 4
+    pwr = 8
     maxTries = 10
     OK = False
@@ -380 +380 @@
         Peaks = np.array(peaks).T
         H = Peaks[4:7]
-        Peaks[8] = 1./np.sqrt(G2lat.calc_rDsq(H,A))
+        try:
+            Peaks[8] = 1./np.sqrt(G2lat.calc_rDsq(H,A))
+        except FloatingPointError:
+            print G2lat.calc_rDsq(H,A)
+            Peaks[8] = 1.0
         peaks = Peaks.T