ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.21) then
+ if ((iti.eq.ntyp1).and.((itype(i+1)).eq.ntyp1)) then
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
ires=ires+1
iatom=iatom+1
ica(i)=iatom
+ if (iti.ne.ntyp1) then
write (iunit,10) iatom,restyp(iti),chainid(ichain),
& ires,(c(j,i),j=1,3),vtot(i)
if (iti.ne.10) then
write (iunit,20) iatom,restyp(iti),chainid(ichain),
& ires,(c(j,nres+i),j=1,3),
& vtot(i+nres)
+ endif
endif
endif
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (iunit,30) ica(i),ica(i)+1
endif
enddo
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.GEO'
+ include 'COMMON.TORSION'
write (iout,'(/a)') 'Geometry of the virtual chain.'
write (iout,'(7a)') ' Res ',' d',' Theta',
& ' Phi',' Dsc',' Alpha',' Omega'