From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sat, 4 Mar 2017 07:41:44 +0000 (+0100)
Subject: ctest checkgrad
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=2512d83a841dac70056f2b6fca8846bfbfc7901d;p=unres.git

ctest checkgrad
---

diff --git a/ctest/checkgrad.awk b/ctest/checkgrad.awk
index 1280b1c..c638b3d 100644
--- 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]