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saxs and adam's corrections to multichain
[unres.git]
/
ctest
/
checkgrad.awk
diff --git
a/ctest/checkgrad.awk
b/ctest/checkgrad.awk
index
1280b1c
..
c638b3d
100644
(file)
--- a/
ctest/checkgrad.awk
+++ b/
ctest/checkgrad.awk
@@
-22,7
+22,7
@@
if (found==2 && NF>0) {
a[i,k+j]=strtonum(substr($0,4+j*12,12))
# print "OOO",i,j,k,k+j,a[i,k+j]
# print "AAA",i,a[2,k+j]
- if(i==3 && a[2,k+j]!=0) {
+ if(i==3 && ( a[2,k+j]>0.0000001 || a[2,k+j]<-0.0000001) ) {
kk++
d[kk]=a[i,k+j]
# print "III",i,j,k,kk,d[kk]