Changeset 4761 for trunk

Timestamp:

Jan 11, 2021 1:57:49 PM (2 years ago)

Author:

toby

Message:

refinements with no variables or no cycles

Location:

trunk

Files:

• GSASIIdataGUI.py (modified) (3 diffs)
• GSASIImath.py (modified) (2 diffs)
• GSASIIstrMain.py (modified) (1 diff)

trunk/GSASIIdataGUI.py

@@ -5182 +5182 @@
         if OK:
             Rw = Rvals['Rwp']
-            rtext = 'LS Refinement: Rw = %.3f%%, GOF = %.2f, Nobs = %d, Max delt/sig = %.3f'%(Rvals['Rwp'],Rvals['GOF'],Rvals['Nobs'],Rvals['Max shft/sig'])
+            rtext = 'LS Refinement: Rw = %.3f%%, GOF = %.2f, Nobs = %d'%(Rvals['Rwp'],Rvals['GOF'],Rvals['Nobs'])
             lamMax = Rvals.get('lamMax',0.001)
             lst = os.path.splitext(os.path.abspath(self.GSASprojectfile))[0]
@@ -5189 +5189 @@
                 text += '\nFinal Reduced Chi^2: {:.3f} (before ref: {:.3f})\n'.format(
                     Rvals['GOF']**2,Rvals['GOF0']**2)
-            if 'Max shft/sig' in Rvals:
+            if Rvals.get('Max shft/sig') is not None:
+                rtext += ', Max delt/sig = {:.3f}'.format(Rvals['Max shft/sig'])
                 text += '\nMax shift/sigma={:.3f}\n'.format(Rvals['Max shft/sig'])
             if 'msg' in Rvals: text += '\n' + Rvals['msg'] + '\n'
@@ -8856 +8857 @@
                 text += '\n\tNobs = {}\n\tNvals = {}\n\tSVD zeros = {}'.format(
                     Rvals['Nobs'],Nvars,Rvals.get('SVD0',0.))
-                text += '\n\tmax shift/esd = {:.3f}'.format(Rvals.get('Max shft/sig',0.0))
+                if Rvals.get('Max shft/sig') is not None:
+                    text += '\n\tmax shift/esd = {:.3f}'.format(Rvals['Max shft/sig'])
                 if 'lamMax' in Rvals:
                     text += '\n\tlog10 MaxLambda = {:.1f}'.format(np.log10(Rvals['lamMax']))

trunk/GSASIImath.py

@@ -213 +213 @@
         info = {'num cyc':0,'fvec':M2,'nfev':1,'lamMax':0,'psing':[],'SVD0':0}
         info['msg'] = 'no variables: skipping refinement\n'
-        info.update({'Converged':True, 'DelChi2':0, 'Xvec':[], 'chisq0':chisq00})
-        return [x0,[],info]
+        info.update({'Converged':True, 'DelChi2':0, 'Xvec':None, 'chisq0':chisq00})
+        return [x0,np.array([]),info]
     indices = range(n)
     while icycle < maxcyc:
@@ -364 +364 @@
         Bmat,Nzeros = setHcorr(info,Amat,xtol,problem=False)
         info.update({'num cyc':icycle,'fvec':M,'nfev':nfev,'lamMax':lamMax,'SVD0':Nzeros,'psing':psing_prev,
-            'Converged':ifConverged, 'DelChi2':deltaChi2, 'Xvec':XvecAll, 'chisq0':chisq00})
+            'Converged':ifConverged, 'DelChi2':deltaChi2, 'chisq0':chisq00})
+        if icycle > 0: info.update({'Xvec':XvecAll})
         return [x0,Bmat,info]
     except nl.LinAlgError:

trunk/GSASIIstrMain.py

@@ -224 +224 @@
             Lastshft = result[2].get('Xvec',None)
             if Lastshft is None:
-                Rvals['Max shft/sig'] = 0.0
+                Rvals['Max shft/sig'] = None
             else:
                 Rvals['Max shft/sig'] = np.max(np.nan_to_num(Lastshft/sig))