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change to fo-fc vs fo for extinction check plot
remove (commented out) microED small F extinction correction - didn't help
1 parent 025a877 commit dabfa63

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3 files changed

+16
-15
lines changed

3 files changed

+16
-15
lines changed

GSASII/GSASIIdataGUI.py

Lines changed: 6 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -8199,13 +8199,14 @@ def OnErrorAnalysis(event):
81998199
'''Plots an "Abrams" plot - sorted delta/sig across data set.
82008200
Should be straight line of slope 1 - never is'''
82018201
def OnPlotFoFcVsFc(kind):
8202-
''' Extinction check, plots Fo-Fc & 1/ExtC vs Fc for single crystal data '''
8203-
iFo,iFc,iExt = 8,9,11
8202+
''' Extinction check, plots Fo-Fc & 1/ExtC vs Fo for single crystal data '''
8203+
iFo,iFc,iExt = 5,7,11
82048204
refList = data[1]['RefList']
8205-
XY = np.array([xy[iFo+Super:1+iFc+Super] for xy in refList if xy[3+Super]>0])
8206-
XE = np.array([[np.sqrt(xy[iFc+Super]),1./xy[iExt+Super]] for xy in refList if xy[3+Super]>0]).T
8205+
XY = np.array([[xy[iFo+Super],xy[iFo+Super]-xy[iFc+Super]] for xy in refList if xy[3+Super]>0])
82078206
XY = np.sqrt(np.abs(XY)).T
8208-
G2plt.PlotXY(G2frame,[[XY[1],XY[0]-XY[1]],],XY2=[XE,],labelX='|Fc|',labelY='|Fo|-|Fc|, 1/ExtC',newPlot=False,
8207+
XE = [[xy[iFo+Super],xy[iExt+Super]] for xy in refList if xy[3+Super]>0]
8208+
XE = np.array([[np.sqrt(xe[0]),1./xe[1]] for xe in XE]).T
8209+
G2plt.PlotXY(G2frame,[[XY[0],XY[0]-XY[1]],],XY2=[XE,],labelX='|Fo|',labelY='|Fo|-|Fc|, 1/ExtC',newPlot=False,
82098210
Title='Extinction check',lines=False,points2=True,names=['|Fo|-|Fc|',],names2=['1/ExtC',])
82108211
G2plt.PlotDeltSig(G2frame,kind)
82118212
if kind in ['HKLF',]:

GSASII/GSASIIddataGUI.py

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -631,11 +631,11 @@ def ExtVal(Ekey,valSizer,fmt,lim):
631631
else:
632632
Ekey = ['Eg','Es']
633633
extSizer.Add(ExtVal(Ekey,val2Sizer,'g',[0.,100.]),0)
634-
extSizer.Add(wx.StaticText(DData,label=' Small F dynamical scattering correction:'))
635-
val3Sizer =wx.BoxSizer(wx.HORIZONTAL)
636-
if 'Primary' in UseList[G2frame.hist]['Extinction'][1]:
637-
Ekey = ['Ma','Mb',]
638-
extSizer.Add(ExtVal(Ekey,val3Sizer,'f',[-1.,10.]),0,)
634+
# extSizer.Add(wx.StaticText(DData,label=' Small F dynamical scattering correction:'))
635+
# val3Sizer =wx.BoxSizer(wx.HORIZONTAL)
636+
# if 'Primary' in UseList[G2frame.hist]['Extinction'][1]:
637+
# Ekey = ['Ma','Mb',]
638+
# extSizer.Add(ExtVal(Ekey,val3Sizer,'f',[-1.,10.]),0,)
639639
else: #PWDR
640640
extSizer = wx.BoxSizer(wx.HORIZONTAL)
641641
extRef = wx.CheckBox(DData,wx.ID_ANY,label=' Extinction: ')

GSASII/GSASIIstrMath.py

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -2751,7 +2751,7 @@ def SCExtinction(ref,im,phfx,hfx,pfx,calcControls,parmDict,varyList):
27512751
DScorr = 1.0
27522752
if 'Primary' in calcControls[phfx+'EType']:
27532753
PLZ *= 1.5
2754-
DScorr = 1.+parmDict[phfx+'Ma']/ref[4+im]+parmDict[phfx+'Mb']/ref[4+im]**2
2754+
# DScorr = 1.+parmDict[phfx+'Ma']/ref[4+im]+parmDict[phfx+'Mb']/ref[4+im]**2
27552755
else:
27562756
if 'C' in parmDict[hfx+'Type']:
27572757
PLZ *= calcControls[phfx+'Tbar']
@@ -2790,10 +2790,10 @@ def SCExtinction(ref,im,phfx,hfx,pfx,calcControls,parmDict,varyList):
27902790
if 'Primary' in calcControls[phfx+'EType']:
27912791
if phfx+'Ep' in varyList:
27922792
dervDict[phfx+'Ep'] = -ref[7+im]*PLZ*PF3/DScorr
2793-
if phfx+'Ma' in varyList:
2794-
dervDict[phfx+'Ma'] = -extCor/ref[4+im]
2795-
if phfx+'Mb' in varyList:
2796-
dervDict[phfx+'Mb'] = -extCor/ref[4+im]**2
2793+
# if phfx+'Ma' in varyList:
2794+
# dervDict[phfx+'Ma'] = -extCor/ref[4+im]
2795+
# if phfx+'Mb' in varyList:
2796+
# dervDict[phfx+'Mb'] = -extCor/ref[4+im]**2
27972797
extCor /= DScorr
27982798
if 'II' in calcControls[phfx+'EType'] and phfx+'Es' in varyList:
27992799
dervDict[phfx+'Es'] = -ref[7+im]*PLZ*PF3*(PSIG/parmDict[phfx+'Es'])**3

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