SetValue --> ChangeValue in a few places

Use int32 for gain map & clean up divide by pixels
improve export XYZ from drawing atoms

Author: vondreele

GSASII/GSASIIimgGUI.py

@@ -238,7 +238,7 @@ def OnPolaCalib(event):
     if 'det2theta' not in data:
         data['det2theta'] = 0.0
     if 'Gain map' not in data:
-        data['Gain map'] = ''
+        data['Gain map'] = ' '
 #end patch
     tthSizer = wx.BoxSizer(wx.HORIZONTAL)
     tthSizer.Add(wx.StaticText(G2frame.dataWindow,label=' Detector 2-theta: '),0,WACV)
@@ -263,7 +263,7 @@ def UpdateImageControls(G2frame,data,masks,useTA=None,useMask=None,IntegrateOnly
     if 'Flat Bkg' not in data:
         data['Flat Bkg'] = 0.0
     if 'Gain map' not in data:
-        data['Gain map'] = ''
+        data['Gain map'] = ' '
     if 'GonioAngles' not in data:
         data['GonioAngles'] = [0.,0.,0.]
     if 'DetDepth' not in data:
@@ -424,9 +424,10 @@ def OnMultiGainMap(event):
                     #end of diagnostic block
         finally:
             dlg.Destroy()
-        GMsum /= pixels
+        GMsum = np.where(pixels>0,GMsum/pixels,0)
         # GMsum = np.where(GMsum > 2000,0,GMsum)
         # GMsum = np.where(GMsum < 500,0,GMsum)
+        GMsum = np.array(GMsum,dtype=np.int32)
         outname = 'GainMap'
         dlg = wx.FileDialog(G2frame, 'Choose gain map filename', pth,outname, 
             'G2img files (*.G2img)|*.G2img',wx.FD_SAVE|wx.FD_OVERWRITE_PROMPT)
@@ -621,8 +622,8 @@ def ResetThresholds():
         Imax = np.max(G2frame.ImageZ)
         data['range'] = [(0,Imax),[Imin,Imax]]
         masks['Thresholds'] = [(0,Imax),[Imin,Imax]]
-        G2frame.slideSizer.GetChildren()[1].Window.SetValue(Imax)   #tricky 
-        G2frame.slideSizer.GetChildren()[4].Window.SetValue(Imin)   #tricky
+        G2frame.slideSizer.GetChildren()[1].Window.ChangeValue(Imax)   #tricky 
+        G2frame.slideSizer.GetChildren()[4].Window.ChangeValue(Imin)   #tricky
 
     def OnIntegrate(event,useTA=None,useMask=None):
         '''Integrate image in response to a menu event or from the AutoIntegrate
@@ -748,7 +749,7 @@ def OnCopySelected(event):
                     'tilt','rotation','azmthOff','fullIntegrate','LRazimuth','setdist',
                     'IOtth','outChannels','outAzimuths','invert_x','invert_y','DetDepth',
                     'calibskip','pixLimit','cutoff','calibdmin','Flat Bkg','varyList','orientation',
-                    'binType','SampleShape','PolaVal','SampleAbs','dark image','background image']
+                    'binType','SampleShape','PolaVal','SampleAbs','dark image','background image','Gain map']
         keyList.sort(key=lambda s: s.lower())
         keyText = [i+' = '+str(data[i]) for i in keyList]
         # sort both lists together, ordered by keyText

GSASII/GSASIIphsGUI.py

@@ -10436,6 +10436,7 @@ def RowSelect(event):
             table.append(atom[:colLabels.index('I/A')+1])
             rowLabels.append(str(i))
 
+        G2frame.atomTable = None
         G2frame.atomTable = G2G.Table(table,rowLabels=rowLabels,colLabels=colLabels,types=Types)
         drawAtoms.SetTable(G2frame.atomTable, True)
         drawAtoms.SetMargins(0,0)
@@ -10573,9 +10574,8 @@ def DrawAtomColor(event):
                 attr.SetBackgroundColour(color)
                 drawAtoms.SetAttr(r,cs+2,attr)
                 data['Drawing']['Atoms'][r][cs+2] = color
-        drawAtoms.ClearSelection()
         dlg.Destroy()
-        G2frame.GetStatusBar().SetStatusText('',1)
+        drawAtoms.ClearSelection()
         G2plt.PlotStructure(G2frame,data)
 
     def ResetAtomColors(event):
@@ -11444,7 +11444,7 @@ def OnCameraPos():
                 #new code
 #                drawingData['Zclip'] = min(drawingData['Zclip'],0.95*drawingData['cameraPos'])
                 Zclip.SetScaledValue(drawingData['Zclip'])
-                Zval.SetValue(drawingData['Zclip'])
+                Zval.ChangeValue(drawingData['Zclip'])
                 xmin=1.0    #.01*drawingData['Zclip']*drawingData['cameraPos']/100.
                 xmax=2.*drawingData['cameraPos']
                 Zclip.SetScaledRange(xmin,xmax)

GSASII/exports/G2export_PDB.py

@@ -298,11 +298,11 @@ def getRadius(atom):
             Cell = General['Cell'][1:7]
             A,B = G2lat.cell2AB(Cell)
             fmt = '{:4s}'+4*'{:10.3f}'
-            line = ' line: ('+3*'{:10.3f}'+') - ('+3*'{:10.3f}'+')'
-            stick = ' stick: ('+3*'{:10.3f}'+') - ('+3*'{:10.3f}'+') r = '+'{:10.3}'
-            face = ' face: ('+3*'{:10.3f}'+') - ('+3*'{:10.3f}'+') - ('+3*'{:10.3f}'+')'
-            self.Write('Atoms: number: {:6d}'.format(len(Atoms)))
-            self.Write('Atoms list: element, X , Y, Z, radius')
+            line = ' line '+6*'{:10.3f}'
+            stick = ' stick '+7*'{:10.3f}'
+            face = ' tri '+9*'{:10.3f}'
+            self.Write('XYZ file of drawn %s - Cartesian axes suitable for 3D printing/glass etching'%phasenam)
+            self.Write('Atoms as balls: element X Y Z radius')
             for atom in Atoms:
                 radius = getRadius(atom)
                 xyz = np.inner(A,np.array(atom[cx:cx+3]))
@@ -318,7 +318,7 @@ def getRadius(atom):
                 for edge in uEdges:
                     xyz = [np.inner(A,edge[0]),np.inner(A,edge[1])]
                     self.Write(line.format(xyz[0][0],xyz[0][1],xyz[0][2],xyz[1][0],xyz[1][1],xyz[1][2]))
-            self.Write('bonds:')
+            self.Write('bonds as ball surface to midpoint: x0 y0 z0 x1 y1 z1 r')
             for atom in Atoms:
                 xyz = np.inner(A,np.array(atom[cx:cx+3]))
                 radius = getRadius(atom)
@@ -330,7 +330,7 @@ def getRadius(atom):
                     bxyz = xyz+vec
                     if 'sticks' in atom[cs]:
                         self.Write(stick.format(xyz0[0],xyz0[1],xyz0[2],bxyz[0],bxyz[1],bxyz[2],bondR))
-            self.Write('polygons:')
+            self.Write('polygon faces as triangles: x0 y0 z0 x1 y1 z1 x2 y2 z2')
             for atom in Atoms:
                 xyz = np.inner(A,np.array(atom[cx:cx+3]))
                 Faces = atom[-1]