- endif
- 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))
- if (difference.gt.(boxzsize/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*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- 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))
- if (difference.gt.boxzsize/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*boxzsize
- c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
- enddo
- do i=1,nres
- if (molnum(i).eq.5) then
- c(1,i)=dmod(c(1,i),boxxsize)
- if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
- c(2,i)=dmod(c(2,i),boxysize)
- if (c(2,i).lt.0) c(2,i)=c(2,i)+boxysize
- c(3,i)=dmod(c(3,i),boxzsize)
- if (c(3,i).lt.0) c(3,i)=c(3,i)+boxzsize
- c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
- c(2,i+nres)=dmod(c(2,i+nres),boxysize)
- c(3,i+nres)=dmod(c(3,i+nres),boxzsize)