Changeset 4602

Timestamp:

Oct 17, 2020 9:05:15 AM (3 years ago)

Author:

vondreele

Message:

add molecular (RB) center option

Location:

trunk

Files:

• GSASIIconstrGUI.py (modified) (6 diffs)
• GSASIIphsGUI.py (modified) (2 diffs)

trunk/GSASIIconstrGUI.py

@@ -2773 +2773 @@
                 data['Residue'][resRBsel] = {'RBname':rbName,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
                     'atNames':atNames,'rbRef':[nOrig-1,mRef-1,nRef-1,True],'rbSeq':rbSeq,
-                    'SelSeq':[0,0],'useCount':0}
+                    'SelSeq':[0,0],'useCount':0,'molCent':None}
                 data['RBIds']['Residue'].append(resRBsel)
                 print ('Rigid body '+rbName+' added')
@@ -2851 +2851 @@
             name = G2obj.MakeUniqueLabel(name,namelist)
             data['Residue'][resRBsel] = {'RBname':name,'rbXYZ':rbXYZ,'rbTypes':rbTypes,
-                'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0}
+                'atNames':atNames,'rbRef':[0,1,2,False],'rbSeq':[],'SelSeq':[0,0],'useCount':0,'molCent':False}
             data['RBIds']['Residue'].append(resRBsel)
             print ('Rigid body UNKRB added')
@@ -3050 +3050 @@
             magSizer.Add(magValue,0,WACV)
             magSizer.Add((5,0),)
-            magref = wx.CheckBox(VectorRBDisplay,-1,label=' Refine?') 
+            magref = wx.CheckBox(VectorRBDisplay,label=' Refine?') 
             magref.SetValue(rbData['VectRef'][imag])
             magref.Bind(wx.EVT_CHECKBOX,OnRBVectorRef)
@@ -3293 +3293 @@
                 rbXYZ = np.inner(Mat,rbXYZ).T
                 rbData['rbXYZ'] = rbXYZ
+                rbData['molCent'] = False
                 res.ClearSelection()
                 resTable = res.GetTable()
@@ -3300 +3301 @@
                     resTable.SetRowValues(r,row)
                 res.ForceRefresh()
+                molcent.SetValue(False)
                 G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
+                
+            def OnMolCent(event):
+                rbData['molCent'] = not rbData['molCent']
+                if rbData['molCent']:
+                    Obj = event.GetEventObject()
+                    res = Indx[Obj.GetId()]
+                    rbXYZ = rbData['rbXYZ']
+                    rbCent = np.array([np.sum(rbXYZ[:,0]),np.sum(rbXYZ[:,1]),np.sum(rbXYZ[:,2])])/rbXYZ.shape[0]
+                    rbXYZ -= rbCent
+                    rbData['rbXYZ'] = rbXYZ
+                    res.ClearSelection()
+                    resTable = res.GetTable()
+                    for r in range(res.GetNumberRows()):
+                        row = resTable.GetRowValues(r)
+                        row[2:4] = rbXYZ[r]
+                        resTable.SetRowValues(r,row)
+                    res.ForceRefresh()
+                    G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
+                    
                 
             Types = 2*[wg.GRID_VALUE_STRING,]+3*[wg.GRID_VALUE_FLOAT+':10,5',]
@@ -3351 +3372 @@
                     refAtmSizer.Add(refSel,0,WACV)
                 RefObjs.append(refObj)
+                if 'molCent' not in rbData: rbData['molCent'] = False           #patch
+                molcent = wx.CheckBox(ResidueRBDisplay,label=' Use RB center?')
+                molcent.SetValue(rbData['molCent'])
+                molcent.Bind(wx.EVT_CHECKBOX,OnMolCent)
+                Indx[molcent.GetId()] = resGrid
+                refAtmSizer.Add(molcent,0,WACV)
             
             mainSizer = wx.BoxSizer(wx.VERTICAL)

trunk/GSASIIphsGUI.py

@@ -4374 +4374 @@
                     for angles in AngArray:
                         Angles += [item[2][0] for item in AngArray[angles]]
-                    G2plt.PlotBarGraph(G2frame,Angles,Xname='$\mathsf{Angles,{^o}}$',
+                    G2plt.PlotBarGraph(G2frame,Angles,Xname=r'$\mathsf{Angles,{^o}}$',
                         Title='Bond angles about %s'%Atypes,PlotName='%s Angles'%Atypes)
                     print('Total number of angles about %s is %d'%(Atypes,len(Angles)))
@@ -10024 +10024 @@
             topLine.Add(delRB,0,WACV)
             symAxis = RBObj.get('symAxis')
-            if symAxis:
+            if np.any(symAxis):
                 if symAxis[0] == symAxis[1] == symAxis[2]:
                     lbl = 'x+y+z'