Changeset 656 for trunk

Timestamp:

Jun 26, 2012 9:55:52 AM (13 years ago)

Author:

vondreele

Message:

fix Debye background model

Location:

trunk

Files:

• GSASIIpwd.py (modified) (1 diff)
• GSASIIstruct.py (modified) (2 diffs)

trunk/GSASIIpwd.py ¶

@@ -752 +752 @@
             cqr = np.cos(q*dbR)
             temp = np.exp(-dbU*q**2)
-            dyddb[3*iD] = 100.*dx*ff*sqr*temp
-            dyddb[3*iD+1] = 100.*dx*ff*dbA*temp*(cqr-sqr)/dbR 
-            dyddb[3*iD+2] = -100.*dx*ff*dbA*sqr*temp*q**2
-            iD += 1       
+            dyddb[3*iD] = ff*sqr*temp/(np.pi*dx)
+            dyddb[3*iD+1] = ff*dbA*temp*(cqr-sqr)/(np.pi*dbR*dx)
+            dyddb[3*iD+2] = -ff*dbA*sqr*temp*q**2/(np.pi*dx)
+            iD += 1       #ff*dbA*np.sin(q*dbR)*np.exp(-dbU*q**2)/(q*dbR)
         except KeyError:
             break

trunk/GSASIIstruct.py ¶

@@ -1583 +1583 @@
                 line += '%8s refine?'%(parm)
             print line
-            for j,term in enumerate(Debye['debyeTerms']):
+            for j,term in enumerate(DebyePeaks['debyeTerms']):
                 line = ' term'+'%2d'%(j)+':'
                 for i in range(3):
-                    line += '%10.4g %5s'%(term[2*i],bool(term[2*i+1]))                    
+                    line += '%10.3f %5s'%(term[2*i],bool(term[2*i+1]))                    
                 print line
         if DebyePeaks['nPeaks']:
@@ -1770 +1770 @@
         if DebyePeaks['nDebye']:
             ifAny = False
-            ptfmt = "%12.5f"
+            ptfmt = "%12.3f"
             names =  ' names :'
             ptstr =  ' values:'