- do i=1,nres-1
- mnum=molnum(i)
- if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
- .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
- chain_end=i
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,chain_end
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
-!C Suggested by Ana
- if (chain_beg.eq.1) &
- dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
-!C Suggested by Ana -end
- endif
- chain_beg=i+1
- allareout=1
- else
- if (int(c(j,i)/boxxsize).eq.0) allareout=0
- endif
- enddo
- if (allareout.eq.1) then
- ireturnval=int(c(j,i)/boxxsize)
- if (c(j,i).le.0) ireturnval=ireturnval-1
- do k=chain_beg,nres
- c(j,k)=c(j,k)-ireturnval*boxxsize
- c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
- enddo
- endif
-!C NO JUMP
-!C do i=1,nres
-!C write(*,*) 'befor no jump', i,j,c(j,i)
-!C enddo
- nojumpval=0
- do i=2,nres
- mnum=molnum(i)
- if (itype(i,mnum).eq.ntyp1_molec(mnum)&
- .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
- difference=abs(c(j,i-1)-c(j,i))
-!C print *,'diff', difference
- if (difference.gt.boxxsize/2.0) then
- if (c(j,i-1).gt.c(j,i)) then
- nojumpval=1
- else
- nojumpval=-1
- endif
- else
- nojumpval=0
- endif
- endif
- c(j,i)=c(j,i)+nojumpval*boxxsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize