Changeset 4289 for trunk/GSASIIdataGUI.py

Timestamp:

Feb 5, 2020 7:06:40 AM (3 years ago)

Author:

vondreele

Message:

start on 'Compare' for comparison of bonding polyhedra between phases & within phases
include max shift/esd in cif output - works for Hessian refinement only

File:

• trunk/GSASIIdataGUI.py (modified) (3 diffs)

trunk/GSASIIdataGUI.py

@@ -5627 +5627 @@
         # Phase / General tab
         G2G.Define_wxId('wxID_FOURCALC', 'wxID_FOURSEARCH', 'wxID_FOURCLEAR','wxID_CHARGEFLIP','wxID_VALIDPROTEIN', 
-            'wxID_MULTIMCSA','wxID_SINGLEMCSA', 'wxID_4DCHARGEFLIP', 'wxID_TRANSFORMSTRUCTURE','wxID_USEBILBAOMAG',)
+            'wxID_MULTIMCSA','wxID_SINGLEMCSA', 'wxID_4DCHARGEFLIP', 'wxID_TRANSFORMSTRUCTURE','wxID_USEBILBAOMAG',
+            'wxID_COMPARESTRUCTURE',)
         self.DataGeneral = wx.MenuBar()
         self.PrefillDataMenu(self.DataGeneral)
@@ -5642 +5643 @@
         self.GeneralCalc.Append(G2G.wxID_MULTIMCSA,'Multi MC/SA','Run Monte Carlo - Simulated Annealing on multiprocessors')
         self.GeneralCalc.Append(G2G.wxID_TRANSFORMSTRUCTURE,'Transform','Transform crystal structure')
+        self.GeneralCalc.Append(G2G.wxID_COMPARESTRUCTURE,'Compare','Compare polyhedra in two structures')
         self.GeneralCalc.Append(G2G.wxID_USEBILBAOMAG,'Select magnetic/subgroup phase','If disabled, make in PWDR/Unit Cells')        
         self.GeneralCalc.Append(G2G.wxID_VALIDPROTEIN,'Protein quality','Protein quality analysis')
@@ -8209 +8211 @@
                 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 'lamMax' in Rvals:
                     text += '\n\tlog10 MaxLambda = {:.1f}'.format(np.log10(Rvals['lamMax']))