X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fcluster%2Fwham%2Fsrc-HCD%2Fenergy_p_new.F;h=5d07d5db79749520c5530904889c4b22b6c7dd5c;hb=32caa3b64eb94b90fa9fd402b77263ea89efffa1;hp=27e944b2606e5d1d2c7947f07c7fb69abd37f66a;hpb=cf4da5a9f21b849afd840360ba40787a35583c71;p=unres.git diff --git a/source/cluster/wham/src-HCD/energy_p_new.F b/source/cluster/wham/src-HCD/energy_p_new.F index 27e944b..5d07d5d 100644 --- a/source/cluster/wham/src-HCD/energy_p_new.F +++ b/source/cluster/wham/src-HCD/energy_p_new.F @@ -10203,16 +10203,21 @@ c enddo c min_odl=minval(distancek) - do kk=1,constr_homology - if(l_homo(kk,ii)) then - min_odl=distancek(kk) - exit - endif - enddo - do kk=1,constr_homology - if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl) + if (nexl.gt.0) then + min_odl=0.0d0 + else + do kk=1,constr_homology + if(l_homo(kk,ii)) then + min_odl=distancek(kk) + exit + endif + enddo + do kk=1,constr_homology + if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl) & min_odl=distancek(kk) - enddo + enddo + endif + c write (iout,* )"min_odl",min_odl #ifdef DEBUG write (iout,*) "ij dij",i,j,dij