itype(ires_old)=ntyp1
iterter(ires_old)=1
ibeg=2
- write (iout,*) "Chain ended",ires,ishift,ires_old
+c write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
ires=ires_old
cycle
else if (ibeg.eq.1) then
- write (iout,*) "BEG ires",ires
+c write (iout,*) "BEG ires",ires
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
c Start a new chain
ishift=-ires_old+ires-1
ires=ires_old+1
- write (iout,*) "New chain started",ires,ishift
+c write (iout,*) "New chain started",ires,ishift
ibeg=0
else
ishift=ishift-(ires-ishift+ishift1-ires_old-1)
endif
enddo
enddo
- write (iout,*) chain_length
+c write (iout,*) chain_length
if (chain_length.eq.0) chain_length=nres
do j=1,3
chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
c enddo
c enddiagnostic
C makes copy of chains
- write (iout,*) "symetr", symetr
+c write (iout,*) "symetr", symetr
if (symetr.gt.1) then
call permut(symetr)
itype(ires_old)=ntyp1
iterter(ires_old)=1
ibeg=2
- write (iout,*) "Chain ended",ires,ishift,ires_old
+c write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
c Start a new chain
ishift=-ires_old+ires-1
ires=ires_old+1
- write (iout,*) "New chain started",ires,ishift
+c write (iout,*) "New chain started",ires,ishift
ibeg=0
else
ishift=ishift-(ires-ishift+ishift1-ires_old-1)
endif
endif
do j=1,3
- chomo(j,i,k)=c(j,i)
cref(j,i,cou)=c(j,i)
cref(j,i+nres,cou)=c(j,i+nres)
if (i.le.nres) then
endif
enddo
enddo
- write (iout,*) chain_length
+ do i=1,2*nres
+ do j=1,3
+ chomo(j,i,k)=c(j,i)
+ enddo
+ enddo
+
+c write (iout,*) chain_length
if (chain_length.eq.0) chain_length=nres
do j=1,3
chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)