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remove extra columns from reflist from extended microED when merge.
1 parent a0a34a5 commit 8cf5af4

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2 files changed

+6
-3
lines changed

2 files changed

+6
-3
lines changed

GSASII/GSASIIdataGUI.py

Lines changed: 5 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -8223,11 +8223,14 @@ def OnMergeHKL(event):
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dlg = wx.ProgressDialog('Build HKL dictonary','',len(refList)+1,
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style = wx.PD_ELAPSED_TIME|wx.PD_AUTO_HIDE)
82258225
HKLdict = {}
8226+
lenhkl = len(refList[0])
8227+
if lenhkl == 14+Super: #remove extra columns from extended microED data
8228+
lenhkl -= 2
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for ih,hkl in enumerate(refList):
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if str(hkl[:3+Super]) not in HKLdict:
8228-
HKLdict[str(hkl[:3+Super])] = [hkl[:3+Super],[hkl[3+Super:],]]
8231+
HKLdict[str(hkl[:3+Super])] = [hkl[:3+Super],[hkl[3+Super:lenhkl],]]
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else:
8230-
HKLdict[str(hkl[:3+Super])][1].append(hkl[3+Super:])
8233+
HKLdict[str(hkl[:3+Super])][1].append(hkl[3+Super:lenhkl])
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dlg.Update(ih)
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dlg.Destroy()
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mergeRef = []

GSASII/GSASIIstrMath.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -2745,7 +2745,7 @@ def SCExtinction(ref,im,phfx,hfx,pfx,calcControls,parmDict,varyList):
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PA = np.exp(-parmDict[phfx+'Ma']*FPone)
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PB = np.exp(-parmDict[phfx+'Mb']*FPone**2)
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PC = np.exp(-parmDict[phfx+'Mc']*FPone**3)
2748-
extCor = (PA+ + PB + PC)/3.
2748+
extCor = (PA + PB + PC)/3.
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dervDict[phfx+'Ma'] = -4.*PA*FPone**2
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dervDict[phfx+'Mb'] = -PB*FPone**4
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dervDict[phfx+'Mc'] = -PC*FPone**6

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