Changeset 5533

Timestamp:

Apr 4, 2023 8:32:28 AM (2 years ago)

Author:

vondreele

Message:

add option to MC/SA result plotting to not show atom labels (no labels be default).

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (4 diffs)
• GSASIIplot.py (modified) (2 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIIphsGUI.py ¶

@@ -13223 +13223 @@
             FillRigidBodyGrid()
             
-##### MC/SA routines ################################################################################
+#### MC/SA routines ################################################################################
     def UpdateMCSA(Scroll=0):
         Indx = {}
@@ -13396 +13396 @@
                         iBeg,iFin = RBData['Residue'][model['RBId']]['rbSeq'][it][:2]
                         name = atNames[iBeg]+'-'+atNames[iFin]
-                        torRef = wx.CheckBox(G2frame.MCSA,-1,label=' %s: '%(name))
+                        torRef = wx.CheckBox(G2frame.MCSA,label=' %s: '%(name))
                         torRef.SetValue(model['Tor'][1][it])
                         torRef.Bind(wx.EVT_CHECKBOX,OnPosRef)
@@ -13541 +13541 @@
             G2frame.dataWindow.SendSizeEvent()
             wx.CallAfter(oldFocus.SetFocus)
+            
+        def OnShoLabels(event):
+            data['MCSA']['showLabels'] = not data['MCSA']['showLabels']
+            G2plt.PlotStructure(G2frame,data)
         
         # UpdateMCSA executable code starts here
         if G2frame.MCSA.GetSizer(): G2frame.MCSA.GetSizer().Clear(True)
+        #patch
+        data['MCSA']['showLabels'] = data['MCSA'].get('showLabels',False)
+        #end patch
         if not data['Drawing']:                 #if new drawing - no drawing data!
             SetupDrawingData()
@@ -13594 +13601 @@
                 mainSizer.Add(G2frame.bottomSizer)
                 
+        mainSizer.Add((5,5),0)
+        bottomSizer = wx.BoxSizer(wx.HORIZONTAL)
+        resStr = 'MC/SA results:  '
         if not data['MCSA']['Results']:
-            mainSizer.Add((5,5),0)
-            mainSizer.Add(wx.StaticText(G2frame.MCSA,-1,'No MC/SA results:'),0)
-            mainSizer.Add((5,5),0)
-        else:
-            mainSizer.Add((5,5),0)
-            mainSizer.Add(wx.StaticText(G2frame.MCSA,-1,'MC/SA results:'),0)
-            mainSizer.Add((5,5),0)
+            resStr = 'No'+resStr
+        bottomSizer.Add(wx.StaticText(G2frame.MCSA,-1,resStr),0,WACV)
+        shoLabels = wx.CheckBox(G2frame.MCSA,label=' Show atom labels? ')
+        shoLabels.SetValue(data['MCSA']['showLabels'])
+        shoLabels.Bind(wx.EVT_CHECKBOX,OnShoLabels)
+        bottomSizer.Add(shoLabels,0,WACV)
+        mainSizer.Add(bottomSizer)
+        mainSizer.Add((5,5),0)
+        if data['MCSA']['Results']:
             Results = data['MCSA']['Results']
             mainSizer.Add(ResultsSizer(Results),0,wx.EXPAND)

trunk/GSASIIplot.py ¶

@@ -10599 +10599 @@
             if atomsExpandRadius > 0:
                 distances2Atoms(x,y,z,atomsExpandRadius,atomsdistRadius,Amat,matRot)
-        elif len(Ind) == 1 and (pageName == 'Map peaks' or
-                                    pageName == 'Draw Options'):
+        elif len(Ind) == 1 and (pageName == 'Map peaks' or pageName == 'Draw Options'):
             # one peak has been selected, show as selected by draw options
             PeakDistRadius = drawingData['PeakDistRadius']
@@ -10658 +10657 @@
                 RenderSphere(x,y,z,0.2,color/255.)
                 RenderBonds(x,y,z,mcsaBonds[ind],0.03,Gr/255.)
-                RenderLabel(x,y,z,name,0.3,wxOrange,matRot)
+                if MCSA.get('showLabels',False):
+                    RenderLabel(x,y,z,name,0.3,wxOrange,matRot)
         if Backbones:
             for chain in Backbones:

trunk/GSASIIstrMath.py ¶

@@ -400 +400 @@
                 if 'X' in hType:
                     SFF = G2el.ScatFac(FFtables[Atm],SQR)
-                    dat = G2el.getBLvalues(BLtables)
                 elif 'N' in hType:
-                    dat = G2el.getBLvalues(BLtables)
-                    SFF = dat[Atm]
+                    SFF = G2el.getBLvalues(BLtables)[Atm]
                 Rname = 'Sh;%s;Radius:%d:%s'%(shl,iAt,Irb)
                 R0 = sp.spherical_jn(0,QR*R)/(4.*np.pi)