Changeset 1097 for trunk/GSASIIstrMath.py

Timestamp:

Oct 10, 2013 10:35:50 AM (12 years ago)

Author:

vondreele

Message:

mods to restraint GUI & LS output for restraints
correct torsion & Ramachandran penalties

File:

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

trunk/GSASIIstrMath.py ¶

@@ -356 +356 @@
                             phi,psi = G2mth.getRestRama(XYZ,Amat)
                             restr,calc = G2mth.calcRamaEnergy(phi,psi,coeffDict[cofName])                               
-                        pVals.append(obs-calc)
+                        pVals.append(restr)
                         pWt.append(wt/esd**2)
-                        pWsum[name] += wt*((obs-calc)/esd)**2
+                        pWsum[name] += wt*(restr/esd)**2
                 elif name == 'ChemComp':
                     for i,[indx,factors,obs,esd] in enumerate(itemRest[rest]):
@@ -2003 +2003 @@
         pSum = np.sum(pWt*pVals**2)
         for name in pWsum:
-            print '  Penalty function for %s = %.3f'%(name,pWsum[name])
+            print '  Penalty function for %8s = %.3f'%(name,pWsum[name])
         print 'Total penalty function: %.3f on %d terms'%(pSum,len(pVals))
         Nobs += len(pVals)