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Another tweak to microED extinction derivatives
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GSASII/GSASIIstrMath.py

Lines changed: 4 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -2741,15 +2741,16 @@ def SCExtinction(ref,im,phfx,hfx,pfx,calcControls,parmDict,varyList):
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extCor = 1.0
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dervDict = {}
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if 'microED' in calcControls[phfx+'EType']:
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Fobs = np.sqrt(np.abs(ref[8+im]))
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FPone = np.sqrt(ref[9+im])
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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)
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extCor = (PA + PB + PC)/3.
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dE2 = 6./extCor**2
2750-
dervDict[phfx+'Ma'] = dE2*PA*FPone**2
2751-
dervDict[phfx+'Mb'] = dE2*PB*FPone**3
2752-
dervDict[phfx+'Mc'] = dE2*PC*FPone**4
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dervDict[phfx+'Ma'] = Fobs*dE2*PA*FPone
2752+
dervDict[phfx+'Mb'] = Fobs*dE2*PB*FPone**2
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dervDict[phfx+'Mc'] = Fobs*dE2*PC*FPone**3
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return 1./extCor,dervDict
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if calcControls[phfx+'EType'] != 'None':

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