Changeset 4812

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.

Location:

trunk

Files:

• GSASIIconstrGUI.py (modified) (3 diffs)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIplot.py (modified) (1 diff)

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 

trunk/GSASIIphsGUI.py

@@ -10366 +10366 @@
                         x,y,z = line[2:5]
                         AtomAdd(x,y,z,El=elem,Name=lbl,update=False)
-                        atomData[nextNum][6] = Mult/maxMult
                         Ids.append(atomData[nextNum][-1])
                         updateNeeded = True
                     else:
                         atomData[line[5]][cx:cx+3] = line[2:5]
-                        atomData[line[5]][6] = Mult/maxMult
                         Ids.append(line[11])
                 if updateNeeded:

trunk/GSASIIplot.py

@@ -8941 +8941 @@
             GL.glVertex3fv(line)
         # arrows on line ends, colored by planes
-        for i in range(3):
-            for j in (1,-1):
-                GL.glColor3ubv(colors[(i+1)%3])
-                GL.glVertex3fv(lines[i])
-                GL.glVertex3fv(0.7*lines[i]+ j*0.2*lines[(i+1)%3])
-                GL.glColor3ubv(colors[(i+2)%3])
-                GL.glVertex3fv(lines[i])
-                GL.glVertex3fv(0.7*lines[i]+ j*0.2*lines[(i+2)%3])
+        # for i in range(3):
+        #     for j in (1,-1):
+        #         GL.glColor3ubv(colors[(i+1)%3])
+        #         GL.glVertex3fv(lines[i])
+        #         GL.glVertex3fv(0.7*lines[i]+ j*0.2*lines[(i+1)%3])
+        #         GL.glColor3ubv(colors[(i+2)%3])
+        #         GL.glVertex3fv(lines[i])
+        #         GL.glVertex3fv(0.7*lines[i]+ j*0.2*lines[(i+2)%3])
         # draw vector part of Q in white
         A,V = G2mth.Q2AVdeg(Q)