Changeset 1495
- Timestamp:
- Sep 12, 2014 8:55:01 AM (8 years ago)
- File:
-
- 1 edited
Legend:
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trunk/GSASIIstrMath.py
r1494 r1495 1632 1632 # print 'sf calc time: %.3fs'%(time.time()-time0) 1633 1633 time0 = time.time() 1634 badPeak = False 1634 1635 for iref,refl in enumerate(refDict['RefList']): 1635 1636 if 'C' in calcControls[hfx+'histType']: … … 1658 1659 break 1659 1660 elif iBeg > iFin: #bad peak coeff - skip 1661 badPeak = True 1660 1662 continue 1661 1663 yc[iBeg:iFin] += refl[11]*refl[9]*G2pwd.getFCJVoigt3(refl[5],refl[6],refl[7],shl,ma.getdata(x[iBeg:iFin])) #>90% of time spent here … … 1697 1699 break 1698 1700 elif iBeg > iFin: #bad peak coeff - skip 1701 badPeak = True 1699 1702 continue 1700 1703 yc[iBeg:iFin] += refl[11]*refl[9]*G2pwd.getEpsVoigt(refl[5],refl[12],refl[13],refl[6],refl[7],ma.getdata(x[iBeg:iFin]))/cw[iBeg:iFin] 1701 1704 # print 'profile calc time: %.3fs'%(time.time()-time0) 1705 if badPeak: 1706 print 'ouch #4 bad profile coefficients yield negative peak width; some reflections skipped' 1702 1707 return yc,yb 1703 1708
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