Start work on dialog to show refinement results; plot cell parms in Notebook; Add commmand line arg for python file

Author: briantoby

GSASII/GSASIIGUI.py

@@ -92,10 +92,22 @@ def MacOpenFiles(self, filenames):
         # if GSASIIpath.HowIsG2Installed().startswith('git'):
         #     gitCheckUpdates(None)
     from . import GSASIIdataGUI as G2gd
+    GSASIIpath.InvokeDebugOpts()
+    # debug capability. If a Python file is on the command-line import it
+    if GSASIIpath.GetConfigValue('debug') and len(sys.argv) == 2:
+        import os
+        if os.path.splitext(sys.argv[1])[1] == '.py':
+            print (f'{60*"="}\n"Importing" file {sys.argv[1]}\n{60*"="}')
+            import importlib.util
+            spec = importlib.util.spec_from_file_location('test_module', sys.argv[1])
+            module = importlib.util.module_from_spec(spec)
+            sys.modules['test_module'] = module
+            spec.loader.exec_module(module)
+            #test_module = module
+            sys.exit()
     G2gd.GSASIImain(application) # start the GUI
     if sys.platform == "darwin":
         wx.CallLater(50,application.ClearStartup)
-    GSASIIpath.InvokeDebugOpts()
     application.MainLoop()
 
 if __name__ == '__main__':

GSASII/GSASIIctrlGUI.py

@@ -2609,6 +2609,67 @@ def G2MessageBox(parent,msg,title='Error'):
     dlg.ShowModal()
     dlg.Destroy()
 
+################################################################################
+def G2AfterFit(parent,msg,title='Error',vartbl=[],txtwidth=300):
+    '''Shows the results from a refinement
+
+    :param wx.Frame parent: pointer to parent of window, usually G2frame
+    :param str msg: text from refinement results
+    :param str title: text to label window
+    :param list vartbl: a list of lists. The contents of each inner list
+      item will be [var-name, val-before, val-after, meaning]
+    :param int txtwidth: width (in pixesl) to display msg. Defaults to 300
+    '''
+
+    displayTable = [     # create table to show from input
+            (var,
+            f'{before:.6g}',
+            f'{after:.6g}',
+            f'{after-before:.6g}',
+            what) for (var,before,after,what) in vartbl]
+    labels = ('var','before','after','change','parameter description')
+    just =   (0    , 1      , 1     , 1      , 0)
+    dlg = wx.Dialog(parent.GetTopLevelParent(), wx.ID_ANY, title,
+                        style=wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER)
+    mainSizer = wx.BoxSizer(wx.VERTICAL)
+
+    txtSizer = wx.BoxSizer(wx.HORIZONTAL)
+    txt = wx.StaticText(dlg,wx.ID_ANY,msg)
+    txt.Wrap(txtwidth-20)
+    #txt.SetBackgroundColour(wx.SystemSettings.GetColour(wx.SYS_COLOUR_WINDOW))
+    txtSizer.Add(txt,0,wx.RIGHT|wx.LEFT,5)
+    
+    if displayTable:
+        results = SortableLstCtrl(dlg)
+        results.PopulateHeader(labels, just)
+        for i,l in enumerate(displayTable): results.PopulateLine(i,l)
+        for i,j in enumerate(labels): results.SetColWidth(i) # set widths to automatic
+    else:
+        results = wx.StaticText(dlg,wx.ID_ANY,'no results to display')
+    txtSizer.Add(results,1,wx.EXPAND,0)
+    mainSizer.Add(txtSizer,1,wx.EXPAND)
+
+    mainSizer.Add((-1,5))
+    txt = wx.StaticText(dlg,wx.ID_ANY,'Load new result?')
+    mainSizer.Add(txt,0,wx.CENTER)
+    
+    btnsizer = wx.BoxSizer(wx.HORIZONTAL)
+    btn = wx.Button(dlg, wx.ID_CANCEL)
+    btn.Bind(wx.EVT_BUTTON,lambda event: dlg.EndModal(wx.ID_CANCEL))
+    btnsizer.Add(btn)
+    btn = wx.Button(dlg, wx.ID_OK)
+    btn.Bind(wx.EVT_BUTTON,lambda event: dlg.EndModal(wx.ID_OK))
+    btnsizer.Add(btn)
+    mainSizer.Add(btnsizer, 0, wx.ALIGN_CENTER|wx.ALL, 5)
+    dlg.SetSizer(mainSizer)
+    mainSizer.Fit(dlg)
+
+    dlg.Layout()
+    dlg.CentreOnParent()
+    ans = dlg.ShowModal()
+    dlg.Destroy()
+    return ans
+    
 def ShowScrolledInfo(parent,txt,width=600,height=400,header='Warning info',
                          buttonlist=None):
     '''Simple code to display possibly extensive error or warning text
@@ -7621,6 +7682,19 @@ class SortableLstCtrl(wx.Panel):
     widths.
 
     :param wx.Frame parent: parent object for control
+
+    Example::
+
+       data = [
+          (':0:sig-0', '30.7906', '30.7907', 'Pwd=SNAP066555: TOF profile term'),
+          (':0:sig-1', '208.419', '208.419', 'Pwd=SNAP066555: TOF profile term'),
+          (':0:Scale', '582006', '582006', 'Pwd=SNAP066555: Scale factor'),
+          (':1:Scale', '592440', '592440', 'Pwd=SNAP06 (1): Scale factor'),
+       ]
+       sortPanel = G2G.SortableLstCtrl(G2frame)
+       sortPanel.PopulateHeader([f'label{i}' for i in range(4)],4*[0])
+       for i,l in enumerate(data): sortPanel.PopulateLine(i,l)
+       for i in range(4): sortPanel.SetColWidth(i) # set width to automatic
     '''
     def __init__(self, parent):
         wx.Panel.__init__(self, parent, wx.ID_ANY)#, style=wx.WANTS_CHARS)

GSASII/GSASIIdataGUI.py

@@ -5552,49 +5552,52 @@ def OnRefine(self,event):
                 text += ('\nWARNING: Marquardt factor raised to point where steepest descents dominates fitting;'+
                 ' minimum may not have been reached or your result may be a false minimum.'+
                 ' You should reconsider which parameters you refine: check covariance matrix.\n')
-            text += '\nLoad new result?'
             #breakpoint()
-            # assemble a list of changed parameters
-            # tbl = []
-            # for i in Rvals['parmDictAfterFit']:
-            #     if i not in Rvals['parmDictBeforeFit']: continue
-            #     if (Rvals['parmDictAfterFit'][i] != Rvals['parmDictBeforeFit'][i] or
-            #         #np.isclose(Rvals['parmDictAfterFit'][i],Rvals['parmDictBeforeFit'][i])
-            #             i in Rvals['parmDictvaryList']):
-            #         txt = ''
-            #         v = G2obj.getVarDescr(i)
-            #         if v is not None and v[-1] is not None:
-            #             txt = G2obj.fmtVarDescr(i)
-            #         tbl.append((i,Rvals['parmDictBeforeFit'][i],Rvals['parmDictAfterFit'][i],txt))
-            dlg2 = wx.MessageDialog(self,text,
-                            f'Refinement results, Rw={Rw:.3f}',
-                            wx.OK|wx.CANCEL)
+            tbl = []              # assemble a list of changed parameters
+            for i in Rvals.get('parmDictAfterFit',{}):
+                if i not in Rvals['parmDictBeforeFit']: continue
+                mag = max(abs(Rvals['parmDictAfterFit'][i]),
+                          abs(Rvals['parmDictBeforeFit'][i]))
+                diff = abs(Rvals['parmDictAfterFit'][i]-Rvals['parmDictBeforeFit'][i])
+                if mag < 1e-5 and diff < 1e-7: continue
+                if diff/mag < 1e-5: continue
+                txt = ''
+                v = G2obj.getVarDescr(i)
+                if v is not None and v[-1] is not None:
+                    txt = G2obj.fmtVarDescr(i)
+                tbl.append((i,Rvals['parmDictBeforeFit'][i],Rvals['parmDictAfterFit'][i],txt))
+            lbl = f'Refinement results, Rw={Rw:.3f}'
+            #ans = G2G.G2AfterFit(self,text,lbl,tbl)
+            text += '\nLoad new result?'
+            dlg2 = wx.MessageDialog(self,text,lbl,wx.OK|wx.CANCEL)
             dlg2.CenterOnParent()
+            ans = False
             try:
-                if dlg2.ShowModal() == wx.ID_OK:
-                    self.reloadFromGPX(rtext,Rvals)
-                    G2IO.LogCellChanges(self)
-                    # parameter logging into notebook
-                    txt = ''
-                    if Controls.get('LoggedVars') and 'parmDictAfterFit' in Rvals:
-                        txt = ''
-                        for i in sorted(Controls['LoggedVars']):
-                            if i not in Rvals['parmDictAfterFit']: continue
-                            if txt: txt += ', '
-                            txt += (f'{i} : {Rvals["parmDictAfterFit"][i]:.7g}')
-                    elif GSASIIpath.GetConfigValue('LogAllVars') and 'parmDictAfterFit' in Rvals:
-                        txt = ''
-                        for c,i in enumerate(Rvals['parmDictvaryList']):
-                            if i not in Rvals['parmDictAfterFit']: continue
-                            if txt: txt += ', '
-                            txt += (f'{i} : {Rvals["parmDictAfterFit"][i]:.7g}')
-                    if txt: self.AddToNotebook(txt,'VALS',False)
-                if refPlotUpdate:
-                    refPlotUpdate({},restore=True)
-                    refPlotUpdate = None
-                self.ResetPlots()
+                ans = dlg2.ShowModal()
             finally:
                 dlg2.Destroy()
+            if ans == wx.ID_OK:  # refinement has been accepted save, log & display
+                self.reloadFromGPX(rtext,Rvals)
+                G2IO.LogCellChanges(self)
+                # log parameters into notebook
+                txt = ''
+                if Controls.get('LoggedVars') and 'parmDictAfterFit' in Rvals:
+                    txt = ''
+                    for i in sorted(Controls['LoggedVars']):
+                        if i not in Rvals['parmDictAfterFit']: continue
+                        if txt: txt += ', '
+                        txt += (f'{i} : {Rvals["parmDictAfterFit"][i]:.7g}')
+                elif GSASIIpath.GetConfigValue('LogAllVars') and 'parmDictAfterFit' in Rvals:
+                    txt = ''
+                    for c,i in enumerate(Rvals['parmDictvaryList']):
+                        if i not in Rvals['parmDictAfterFit']: continue
+                        if txt: txt += ', '
+                        txt += (f'{i} : {Rvals["parmDictAfterFit"][i]:.7g}')
+                if txt: self.AddToNotebook(txt,'VALS',False)
+            if refPlotUpdate:  # restore plot if liveplot in use
+                refPlotUpdate({},restore=True)
+                refPlotUpdate = None
+            self.ResetPlots()  # delete any plots that have not been updated
         elif 'psing' in Rvals:
             if 'msg' in Rvals:
                 msg = 'Refinement results:\n\n'
@@ -7601,15 +7604,28 @@ def onPlotNotebook():
             pos = []
             for l in data:
                 if '[REF]' in l: c += 1
-                if '[VALS]' not in l: continue
-                v = {i.split(' : ')[0].strip() : i.split(' : ')[1]
-                            for i in l[6:].split(',')}
-                if target not in v: continue
-                try:
-                    vals.append(float(v[target]))
-                    pos.append(c)
-                except:
-                    pass
+                if '[VALS]' in l: 
+                    v = {i.split(' : ')[0].strip() : i.split(' : ')[1]
+                             for i in l[6:].split(',')}
+                    if target not in v:
+                        continue
+                    try:
+                        vals.append(float(v[target]))
+                        pos.append(c)
+                    except:
+                        pass
+                if '[CEL]' in l:
+                    ph = l.split('Phase')[1].split()[0]
+                    hst = l.split('Hist')[1].split(':')[0].strip()
+                    vars = [i.split('=')[0] for i in l.split(':')[1].split()]
+                    vars = [f'{v}[p{ph}_h{hst}]' for v in vars]
+                    if target not in vars: continue
+                    values = [i.split('=')[1].split('(')[0] for i in l.split(':')[1].split()]
+                    try:
+                        vals.append(float(dict(zip(vars,values))[target]))
+                        pos.append(c)
+                    except:
+                        pass
             X = np.array(pos)
             Y = np.array(vals)
         if len(Y) == 0:
@@ -7686,8 +7702,13 @@ def onPlotNotebook():
     # find recorded parameters
     v = []
     for l in data:
-        if '[VALS]' not in l: continue
-        v += [i.split(' : ')[0].strip()  for i in l[6:].split(',') if i.strip()]
+        if '[VALS]' in l:
+            v += [i.split(' : ')[0].strip()  for i in l[6:].split(',') if i.strip()]
+        if '[CEL]' in l:
+            ph = l.split('Phase')[1].split()[0]
+            hst = l.split('Hist')[1].split(':')[0].strip()
+            vars = [i.split('=')[0] for i in l.split(':')[1].split()]
+            v += [f'{v}[p{ph}_h{hst}]' for v in vars]
     plotable = ['Rw','GOF']
     plotable += sorted(list(set(v)))
     NBplotLbl = {'none':True}
@@ -7749,6 +7770,8 @@ def onPlotNotebook():
                 # indent all but timestamps
                 for l in line.strip().split('\n'):
                     if not first: textBox.AppendText("\n")
+                    if prefix == 'VALS':
+                        l = 'Values: '+l.replace(' : ','=')
                     textBox.AppendText('    '+l.strip())
                     first = False
             else: