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fix to sample displacement fxn for Calibrate from peak fits
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GSASII/GSASIIpwd.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -2316,7 +2316,7 @@ def errPeakPos(values,peakDsp,peakPos,peakWt,dataType,parmDict,varyList):
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if dataType[2] in ['A','B','C']:
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const = 0.18/(np.pi*parmDict['radius'])
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if 'Debye' in Sample['Type']:
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shft = -0.5*const*(parmDict['DisplaceX']*npcosd(calcPos)+parmDict['DisplaceY']*npsind(calcPos))+parmDict['Zero']
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shft = -const*(parmDict['DisplaceX']*npcosd(calcPos)+parmDict['DisplaceY']*npsind(calcPos))+parmDict['Zero']
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else:
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shft = -2.0*const*(parmDict['Shift']*npcosd(calcPos/2.0)+parmDict['Zero'])
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return np.sqrt(peakWt)*(calcPos+shft-peakPos)

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