Changeset 4355 for trunk

Timestamp:

Mar 10, 2020 10:53:50 AM (4 years ago)

Author:

vondreele

Message:

Add RMCProfile-III tutorial to list in G2ctrlGUI so it shows up in Help
change PlotXYZvect so it shows quaternions 3D vectors colored according to the rotation component (0-90 deg)

Location:

trunk

Files:

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

trunk/GSASIIctrlGUI.py

@@ -5315 +5315 @@
     ['RMCProfile-II', 'RMCProfile-II.htm','RMC Modeling with RMCProfile-II',
      '''Big box modelling for real and reciprocal space diffraction data for SrTiO3'''],
+    ['RMCProfile-III', 'RMCProfile-III.htm','RMC Modeling with RMCProfile-III',
+     '''Combined x-ray/neutron big box modelling for real and reciprocal space diffraction data for GaPO4'''],
 
     ['Stacking Fault Modeling'],

trunk/GSASIIphsGUI.py

@@ -2585 +2585 @@
                     X = Vects['Ovec'].T[0]
                     Y = Vects['Ovec'].T[1]
-                    Z = Vects['Ovec'].T[2]                    
-                    G2plt.PlotXYZvect(G2frame,X,Y,Z,r'X-axis',r'Y-axis',r'Z-axis',
+                    Z = Vects['Ovec'].T[2]
+                    R = Tilts['Otilts']
+                    G2plt.PlotXYZvect(G2frame,X,Y,Z,R,r'X-axis',r'Y-axis',r'Z-axis',
                         Title=r'%s Octahedral tilt vectors'%Oatoms,PlotName='Oct %s tilts for %s'%(bName,pName))
                     print(' %s-%s bond distance: %.3f(%d)'%(Oatoms,Tatoms,Bmean,Bstd*1000))
@@ -2612 +2613 @@
                     Y = Vects['Tvec'].T[1]
                     Z = Vects['Tvec'].T[2]
-                    G2plt.PlotXYZvect(G2frame,X,Y,Z,r'X-axis',r'Y-axis',r'Z-axis',
+                    R = Tilts['Ttilts']
+                    G2plt.PlotXYZvect(G2frame,X,Y,Z,R,r'X-axis',r'Y-axis',r'Z-axis',
                         Title=r'%s Tetrahedral tilt vectors'%Oatoms,PlotName='Tet %s tilts for %s'%(bName,pName))
                     print(' %s-%s bond distance: %.3f(%d)'%(Oatoms,Tatoms,Bmean,Bstd*1000))

trunk/GSASIIplot.py

@@ -33 +33 @@
 :func:`PlotXY`                Simple plot of xy data
 :func:`PlotXYZ`               Simple contour plot of xyz data
-:func:`PlotXYZvect`           Scatter Plot for 3D cartesian vectors
+:func:`PlotXYZvect`           Quiver Plot for 3D cartesian vectors
 :func:`Plot3Dxyz`             Surface Plot for 3D vectors
 :func:`PlotAAProb`            Protein "quality" plot 
@@ -5173 +5173 @@
 ################################################################################
         
-def PlotXYZvect(G2frame,X,Y,Z,labelX=r'X',labelY=r'Y',labelZ=r'Z',Title='',PlotName=None):
+def PlotXYZvect(G2frame,X,Y,Z,R,labelX=r'X',labelY=r'Y',labelZ=r'Z',Title='',PlotName=None):
+    ''' To plot a quiver of quaternion vectors colored by the rotation
+    :param wx.Frame G2frame: The main GSAS-II tree "window"
+    :param list X,Y,Z: list of X,Y,Z arrays
+    :param list R: a list of rotations (0-90) for each X,Y,Z in degrees
+    :param str labelX,labelY,labelZ: labels for X,Y,Z-axes
+    :param str Title: plot title
+    :param str PlotName: plot tab name
+    '''
     
-#    def OnPageChanged(event):
-#        PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
-#        if PlotText == PlotName:
-#            PlotXYZvect(G2frame,X,Y,Z,labelX,labelY,labelZ,Title,PlotText)        
-        
     def OnMotion(event):
         G2frame.G2plotNB.status.SetStatusText('',1)
@@ -5188 +5191 @@
     new,plotNum,Page,Plot,lim = G2frame.G2plotNB.FindPlotTab(PlotName,'3d')
     if new:
-#        G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
         Page.canvas.mpl_connect('motion_notify_event', OnMotion)
     G2frame.G2plotNB.status.SetStatusText('',1)
     Page.Choice = None
     np.seterr(all='ignore')
-    Plot.scatter(X,Y,Z,marker='x')
+    mpl.rcParams['image.cmap'] = G2frame.ContourColor
+    mcolors = mpl.cm.ScalarMappable()       #wants only default as defined in previous line!!
+    X0 = Y0 = Z0 = np.zeros_like(X)
+    icolor = R/90.
+    Plot.quiver(X0,Y0,Z0,X,Y,Z,color=mcolors.cmap(icolor),arrow_length_ratio=0.05)
     xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
     XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
+    XYZlim = [-1.,1.]
     Plot.set_xlim3d(XYZlim)
     Plot.set_ylim3d(XYZlim)
@@ -5204 +5211 @@
     Plot.set_zlabel(labelZ,fontsize=14)
     Plot.set_title(Title)
+    Page.figure.colorbar(mcolors,shrink=0.75,label='Rotation',boundaries=range(91))
     Page.canvas.draw()