Changeset 1495


Ignore:
Timestamp:
Sep 12, 2014 8:55:01 AM (7 years ago)
Author:
vondreele
Message:

add warning message (ouch #4) for bad peaks

File:
1 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIstrMath.py

    r1494 r1495  
    16321632#            print 'sf calc time: %.3fs'%(time.time()-time0)
    16331633        time0 = time.time()
     1634        badPeak = False
    16341635        for iref,refl in enumerate(refDict['RefList']):
    16351636            if 'C' in calcControls[hfx+'histType']:
     
    16581659                    break
    16591660                elif iBeg > iFin:   #bad peak coeff - skip
     1661                    badPeak = True
    16601662                    continue
    16611663                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
     
    16971699                    break
    16981700                elif iBeg > iFin:   #bad peak coeff - skip
     1701                    badPeak = True
    16991702                    continue
    17001703                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]
    17011704#        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'
    17021707    return yc,yb
    17031708   
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