-
-ct if ( 1.0/rij .lt. redfac*rcomp .or.
-ct & rij_shift.le.0.0D0 ) then
- if ( rij_shift.le.0.0D0 ) then
-cd write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)')
-cd & 'overlap SC-SC: i=',i,' j=',j,
-cd & ' dist=',dist(nres+i,nres+j),' rcomp=',
-cd & rcomp,1.0/rij,rij_shift
- ioverlap_last=ioverlap_last+1
- ioverlap(ioverlap_last)=i
- do k=1,ioverlap_last-1
- if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1
+c write (iout,*) "rij",1.0d0/rij," rij_shift",rij_shift,
+c & " sig",sig," sig0ij",sig0ij
+c if ( rij_shift.le.0.0D0 ) then
+ if ( rij_shift/sig0ij.le.0.1D0 ) then
+c write (iout,*) "overlap",i,j
+ write (iout,'(a,i5,a,i5,a,f10.5,a,3f10.5)')
+ & 'overlap SC-SC: i=',i,' j=',j,
+ & ' dist=',dist(nres+i,nres+j),' rcomp=',
+ & rcomp,1.0/rij,rij_shift
+ ioverlap_last=ioverlap_last+1
+ ioverlap(ioverlap_last)=i
+ do k=1,ioverlap_last-1
+ if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1
+ enddo
+ ioverlap_last=ioverlap_last+1
+ ioverlap(ioverlap_last)=j
+ do k=1,ioverlap_last-1
+ if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1
+ enddo
+ endif