Changeset 4812 for trunk/GSASIIconstrGUI.py

Timestamp:

Feb 12, 2021 1:58:06 PM (3 years ago)

Author:

vondreele

Message:

Add Cycle XYZ button on residue RB GUI & add description to help text
Set atom fractions to 1.0 for inserted RB atoms.
Comment out "decorations" on RB triplet axes - found them confusing clutter.

File:

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

trunk/GSASIIconstrGUI.py

@@ -3375 +3375 @@
                     G2plt.PlotRigidBody(G2frame,'Residue',AtInfo,rbData,plotDefaults)
                     
+            def OnCycleXYZ(event):
+                Obj = event.GetEventObject()
+                res = Indx[Obj.GetId()]
+                rbXYZ = rbData['rbXYZ']
+                resTable = res.GetTable()
+                for r in range(res.GetNumberRows()):
+                    rbXYZ[r] = np.roll(rbXYZ[r],1)
+                    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',]
@@ -3425 +3437 @@
                     refAtmSizer.Add(refSel,0,WACV)
                 RefObjs.append(refObj)
+                cycleXYZ = wx.Button(ResidueRBDisplay,label=' Cycle XYZ?')
+                cycleXYZ.Bind(wx.EVT_BUTTON,OnCycleXYZ)
+                Indx[cycleXYZ.GetId()] = resGrid
+                refAtmSizer.Add(cycleXYZ,0,WACV)
                 if 'molCent' not in rbData: rbData['molCent'] = False           #patch
                 molcent = wx.Button(ResidueRBDisplay,label=' Center RB?')
@@ -3437 +3453 @@
  
 %%* The origin is at A unless the "Center RB?" button is pressed.
+
+%%* The 'Cycle XYZ' button will permute the rigid body XYZ coordinates so
+XYZ --> ZXY. Repeat if needed.
 
 %%* The "Center RB?" button will shift the origin of the