From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Wed, 3 Apr 2019 07:45:16 +0000 (+0200)
Subject: edis ctest multichain
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=af0500dd980b34c276ad58c7dc55cb782ccd51dd

edis ctest multichain
---

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 715c1de..4f4be70 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -184,10 +184,10 @@ elif [ "$1" == "1DKZcut-micro" ]; then
 
 elif [ "$1" == "1ei0_min" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="151.3218"		# - expected total energy
+ expectenergy="141.9976"		# - expected total energy
  cutoffdiff="6.0"			# energy cutoff variation - more then this rises warning  
  
- refe="134.8382"
+ refe="134.706"
  startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
  echo "initial energy=${startene} reference=${refe}"
  if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 332f1ee..37f648f 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -5203,6 +5203,7 @@ c      write(iout,*)'link_start=',link_start,' link_end=',link_end,
 c     &  " constr_dist",constr_dist," link_start_peak",link_start_peak,
 c     &  " link_end_peak",link_end_peak
       if (link_end.eq.0.and.link_end_peak.eq.0) return
+      if (link_end_peak.ne.0) then
       do i=link_start_peak,link_end_peak
         ehpb_peak=0.0d0
 c        print *,"i",i," link_end_peak",link_end_peak," ipeak",
@@ -5261,6 +5262,7 @@ C iii and jjj point to the residues for which the distance is assigned.
           enddo
         enddo
       enddo
+      endif
       do i=link_start,link_end
 C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
 C CA-CA distance used in regularization of structure.
@@ -5287,7 +5289,7 @@ C 15/02/13 CC dynamic SSbond - additional check
           if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
      &        iabs(itype(jjj)).eq.1) then
            call ssbond_ene(iii,jjj,eij)
-           ehpb=ehpb+2*eij
+           ehpb=ehpb+eij
          endif
 cd          write (iout,*) "eij",eij
 cd   &   ' waga=',waga,' fac=',fac