Changeset 673 for trunk/GSASIImath.py

Timestamp:

Jul 2, 2012 12:42:58 PM (11 years ago)

Author:

vondreele

Message:

small fix to noDuplicate

File:

• trunk/GSASIImath.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -141 +141 @@
         return [x0,Bmat,{'num cyc':icycle,'fvec':M,'nfev':nfev,'lamMax':lamMax,'psing':[]}]
     except nl.LinAlgError:
-        print 'ouch #2'
+        print 'ouch #2 linear algebra error in LS'
         psing = []
         if maxcyc:
@@ -767 +767 @@
         
     def noDuplicate(xyz,peaks,Amat):
-        if True in [np.allclose(np.inner(Amat,xyz),np.inner(Amat,peak),atol=1.0) for peak in peaks]:
-            print ' Peak',xyz,' <1A from another peak'
+        if True in [np.allclose(np.inner(Amat,xyz),np.inner(Amat,peak),atol=0.5) for peak in peaks]:
+            print ' Peak',xyz,' <0.5A from another peak'
             return False
         return True