Changeset 1495

Timestamp:

Sep 12, 2014 8:55:01 AM (7 years ago)

Author:

vondreele

Message:

add warning message (ouch #4) for bad peaks

File:

• trunk/GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIIstrMath.py

@@ -1632 +1632 @@
 #            print 'sf calc time: %.3fs'%(time.time()-time0)
         time0 = time.time()
+        badPeak = False
         for iref,refl in enumerate(refDict['RefList']):
             if 'C' in calcControls[hfx+'histType']:
@@ -1658 +1659 @@
                     break
                 elif iBeg > iFin:   #bad peak coeff - skip
+                    badPeak = True
                     continue
                 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
                 elif iBeg > iFin:   #bad peak coeff - skip
+                    badPeak = True
                     continue
                 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]
 #        print 'profile calc time: %.3fs'%(time.time()-time0)
+    if badPeak:
+        print 'ouch #4 bad profile coefficients yield negative peak width; some reflections skipped' 
     return yc,yb