From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Tue, 28 Jul 2015 08:38:19 +0000 (+0200)
Subject: bugfix for read2sigma with different domain definition in each *sco file
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=af0e7a729e5b07205cdbf6fbbd00bd2f86fb4797;p=unres.git

bugfix for read2sigma with different domain definition in each *sco file
necessary for finegrain parallelization
---

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 7d54a78..b76681e 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6038,6 +6038,7 @@ c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
          dij=dist(i,j)
 c        write (iout,*) "dij(",i,j,") =",dij
          do k=1,constr_homology
+c           write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
            if(.not.l_homo(k,ii)) cycle
            distance(k)=odl(k,ii)-dij
 c          write (iout,*) "distance(",k,") =",distance(k)
@@ -6071,6 +6072,7 @@ c        write (iout,* )"min_odl",min_odl
 c Nie wiem po co to liczycie jeszcze raz!
 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ 
 c     &              (2*(sigma_odl(i,j,k))**2))
+           if(.not.l_homo(k,ii)) cycle
            if (waga_dist.ge.0.0d0) then
 c
 c          For Gaussian-type Urestr
@@ -6120,6 +6122,7 @@ c            godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
 c     &           *waga_dist)+min_odl
 c          sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
 c
+         if(.not.l_homo(k,ii)) cycle
          if (waga_dist.ge.0.0d0) then
 c          For Gaussian-type Urestr
 c