From af0e7a729e5b07205cdbf6fbbd00bd2f86fb4797 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 28 Jul 2015 10:38:19 +0200 Subject: [PATCH] bugfix for read2sigma with different domain definition in each *sco file necessary for finegrain parallelization --- source/unres/src_MD/energy_p_new_barrier.F | 3 +++ 1 file changed, 3 insertions(+) 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 -- 1.7.9.5