Changeset 1134

Timestamp:

Nov 2, 2013 9:26:50 AM (10 years ago)

Author:

vondreele

Message:

add MemoryError? check to StructureFactor2
allow inversion of x & y axes on image plot
these are saved
fix missing stuff in save/restore image controls

Location:

trunk

Files:

• GSASIIimgGUI.py (modified) (2 diffs)
• GSASIIplot.py (modified) (9 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIIimgGUI.py

@@ -200 +200 @@
                 keys = ['type','wavelength','calibrant','distance','center',
                     'tilt','rotation','azmthOff','fullIntegrate','LRazimuth',
-                    'IOtth','outAzimuths']
+                    'IOtth','outAzimuths','invert_x','invert_y']
                 for key in keys:
                     if key in ['rotation']:
@@ -211 +211 @@
         
     def OnLoadControls(event):
-        cntlList = ['wavelength','distance','tilt','rotation',
-            'fullIntegrate','outAzimuths','LRazimuth','IOtth']
+        cntlList = 'wavelength','distance','tilt','invert_x','invert_y',
+            'fullIntegrate','outAzimuths','LRazimuth','IOtth','azmthOff']
         dlg = wx.FileDialog(G2frame, 'Choose image controls file', '.', '', 
             'image control files (*.imctrl)|*.imctrl',wx.OPEN|wx.CHANGE_DIR)

trunk/GSASIIplot.py

@@ -243 +243 @@
         to F, F**2, etc. as requested
     '''
-    from matplotlib.patches import Circle
+    from matplotlib.patches import Circle,CirclePolygon
     global HKL,HKLF
 
@@ -316 +316 @@
     HKL = []
     HKLF = []
+    time0 = time.time()
     for refl in HKLref:
         H = np.array(refl[:3])
@@ -367 +368 @@
                         else:                    
                             Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
+#    print 'plot time: %.3f'%(time.time()-time0)
     HKL = np.array(HKL,dtype=np.int)
     HKLF = np.array(HKLF)
@@ -2116 +2118 @@
     Data = G2frame.PatternTree.GetItemPyData(
         G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
+# patch
+    if 'invert_x' not in Data:
+        Data['invert_x'] = False
+        Data['invert_y'] = True
+# end patch
     Masks = G2frame.PatternTree.GetItemPyData(
         G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
@@ -2172 +2179 @@
                 
         elif PickName == 'Image Controls':
-            if event.key == 'c':
+            if event.key in ['c',]:
                 Xpos = event.xdata
                 if not Xpos:            #got point out of frame
@@ -2191 +2198 @@
                 else:
                     G2frame.logPlot = True
-        PlotImage(G2frame,newImage=True)
+            elif event.key in ['x',]:
+                if Data['invert_x']:
+                    Data['invert_x'] = False
+                else:
+                    Data['invert_x'] = True
+            elif event.key in ['y',]:
+                if Data['invert_y']:
+                    Data['invert_y'] = False
+                else:
+                    Data['invert_y'] = True
+        PlotImage(G2frame,newPlot=True)
             
     def OnKeyBox(event):
@@ -2197 +2214 @@
             event.key = cb.GetValue()[0]
             cb.SetValue(' key press')
-            if event.key in 'l':
+            if event.key in ['l','s','a','r','p','x','y']:
                 wx.CallAfter(OnImPlotKeyPress,event)
         Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
@@ -2405 +2422 @@
     try:
         if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
-            Page.Choice = (' key press','l: log(I) on',)
+            Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
             if G2frame.logPlot:
                 Page.Choice[1] = 'l: log(I) off'
@@ -2567 +2584 @@
         Plot.set_xlim(xlim)
         Plot.set_ylim(ylim)
-        Plot.invert_yaxis()
+        if Data['invert_x']:
+            Plot.invert_xaxis()
+        if Data['invert_y']:
+            Plot.invert_yaxis()
         if not newPlot and xylim:
             Page.toolbar.push_current()

trunk/GSASIIstrMath.py

@@ -647 +647 @@
         refDict['ifNew'] = True            
 #reflection processing begins here - big arrays!
-    refl = refDict['RefList']
-    H = refl.T[:3]
-    SQ = 1./(2.*refl.T[4])**2
-    SQfactor = 4.0*SQ*twopisq
-    Bab = np.repeat(parmDict[phfx+'BabA']*np.exp(-parmDict[phfx+'BabU']*SQfactor),len(SGT))
-    if refDict['ifNew']:                #no form factors - 1st time thru StructureFactor
-        for iref in range(len(refl)):
-            if 'X' in calcControls[hfx+'histType']:
-                dat = G2el.getFFvalues(FFtables,SQ[iref])
-                refDict['FF']['FF'][iref] *= dat.values()
-        refDict['ifNew'] = False
-    Tindx = np.array([refDict['FF']['El'].index(El) for El in Tdata])
-    FF = np.repeat(refDict['FF']['FF'].T[Tindx].T,len(SGT),axis=0)
-    Uniq = np.reshape(np.inner(H.T,SGMT),(-1,3))
-    Phi = np.inner(H.T,SGT).flatten()
-    phase = twopi*(np.inner(Uniq,(dXdata+Xdata).T)+Phi[:,np.newaxis])
-    sinp = np.sin(phase)
-    cosp = np.cos(phase)
-    biso = -SQfactor*Uisodata[:,np.newaxis]
-    Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT),axis=1).T
-    HbH = -np.sum(Uniq.T*np.inner(bij,Uniq),axis=1)
-    Tuij = np.where(HbH<1.,np.exp(HbH),1.0).T
-    Tcorr = Tiso*Tuij*Mdata*Fdata/len(SGMT)
-    fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-FPP*sinp*Tcorr])
-    fa = np.reshape(fa,(2,len(refl),len(SGT),len(Mdata)))
-    fas = np.sum(np.sum(fa,axis=2),axis=2)        #real
-    fbs = np.zeros_like(fas)
-    if not SGData['SGInv']:
-        fb = np.array([((FF+FP).T-Bab).T*sinp*Tcorr,FPP*cosp*Tcorr])
-        fb = np.reshape(fb,(2,len(refl),len(SGT),len(Mdata)))
-        fbs = np.sum(np.sum(fb,axis=2),axis=2)
-    fasq = fas**2
-    fbsq = fbs**2        #imaginary
+    try:
+        refl = refDict['RefList']
+        H = refl.T[:3]
+        SQ = 1./(2.*refl.T[4])**2
+        SQfactor = 4.0*SQ*twopisq
+        Bab = np.repeat(parmDict[phfx+'BabA']*np.exp(-parmDict[phfx+'BabU']*SQfactor),len(SGT))
+        if refDict['ifNew']:                #no form factors - 1st time thru StructureFactor
+            for iref in range(len(refl)):
+                if 'X' in calcControls[hfx+'histType']:
+                    dat = G2el.getFFvalues(FFtables,SQ[iref])
+                    refDict['FF']['FF'][iref] *= dat.values()
+            refDict['ifNew'] = False
+        Tindx = np.array([refDict['FF']['El'].index(El) for El in Tdata])
+        FF = np.repeat(refDict['FF']['FF'].T[Tindx].T,len(SGT),axis=0)
+        Uniq = np.reshape(np.inner(H.T,SGMT),(-1,3))
+        Phi = np.inner(H.T,SGT).flatten()
+        phase = twopi*(np.inner(Uniq,(dXdata+Xdata).T)+Phi[:,np.newaxis])
+        sinp = np.sin(phase)
+        cosp = np.cos(phase)
+        biso = -SQfactor*Uisodata[:,np.newaxis]
+        Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT),axis=1).T
+        HbH = -np.sum(Uniq.T*np.inner(bij,Uniq),axis=1)
+        Tuij = np.where(HbH<1.,np.exp(HbH),1.0).T
+        Tcorr = Tiso*Tuij*Mdata*Fdata/len(SGMT)
+        fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-FPP*sinp*Tcorr])
+        fa = np.reshape(fa,(2,len(refl),len(SGT),len(Mdata)))
+        fas = np.sum(np.sum(fa,axis=2),axis=2)        #real
+        fbs = np.zeros_like(fas)
+        if not SGData['SGInv']:
+            fb = np.array([((FF+FP).T-Bab).T*sinp*Tcorr,FPP*cosp*Tcorr])
+            fb = np.reshape(fb,(2,len(refl),len(SGT),len(Mdata)))
+            fbs = np.sum(np.sum(fb,axis=2),axis=2)
+        fasq = fas**2
+        fbsq = fbs**2        #imaginary
+    except MemoryError:
+        print '**** ERROR - insufficient memory for this size problem; try 64-bit version of GSAS-II****'
+        return
     refl.T[9] = np.sum(fasq,axis=0)+np.sum(fbsq,axis=0)
     refl.T[10] = atan2d(fbs[0],fas[0])