else if (card(:3).eq.'TER') then
C End current chain
ires_old=ires+1
- itype(ires_old)=21
+ itype(ires_old)=ntyp1
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
call sccenter(ires,iii,sccor)
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
- itype(1)=21
+ itype(1)=ntyp1
endif
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
ibeg=0
nres=ires
do i=2,nres-1
c write (iout,*) i,itype(i)
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
c write (iout,*) "dummy",i,itype(i)
do j=1,3
c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
- itype(nres)=21
+ itype(nres)=ntyp1
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
nsup=nsup-1
nstart_sup=2
do j=1,3
enddo
c call chainbuild
C Copy the coordinates to reference coordinates
- do i=1,2*nres
+c do i=1,2*nres
+c do j=1,3
+c cref(j,i)=c(j,i)
+c enddo
+c enddo
+
+ kkk=1
+ lll=0
+ cou=1
+ do i=1,nres
+ lll=lll+1
+cc write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
+ if (i.gt.1) then
+ if ((itype(i-1).eq.ntyp1).and.(i.gt.2)) then
+ chain_length=lll-1
+ kkk=kkk+1
+c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
+ lll=1
+ endif
+ endif
do j=1,3
- cref(j,i)=c(j,i)
+ cref(j,i,cou)=c(j,i)
+ cref(j,i+nres,cou)=c(j,i+nres)
+ if (i.le.nres) then
+ chain_rep(j,lll,kkk)=c(j,i)
+ chain_rep(j,lll+nres,kkk)=c(j,i+nres)
+ endif
+ enddo
+ enddo
+ do j=1,3
+ chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
+ chain_rep(j,chain_length+nres,symetr)
+ &=chain_rep(j,chain_length+nres,1)
+ enddo
+
+ if (symetr.gt.1) then
+ call permut(symetr)
+ nperm=1
+ do i=1,symetr
+ nperm=nperm*i
+ enddo
+c do i=1,nperm
+c write(iout,*) "tabperm", (tabperm(i,kkk),kkk=1,4)
+c enddo
+ do i=1,nperm
+ cou=0
+ do kkk=1,symetr
+ icha=tabperm(i,kkk)
+c write (iout,*) i,icha
+ do lll=1,chain_length
+ cou=cou+1
+ if (cou.le.nres) then
+ do j=1,3
+ kupa=mod(lll,chain_length)
+ iprzes=(kkk-1)*chain_length+lll
+ if (kupa.eq.0) kupa=chain_length
+c write (iout,*) "kupa", kupa
+ cref(j,iprzes,i)=chain_rep(j,kupa,icha)
+ cref(j,iprzes+nres,i)=chain_rep(j,kupa+nres,icha)
+ enddo
+ endif
+ enddo
enddo
+ enddo
+ endif
+
+C-koniec robienia kopidm
+ do kkk=1,nperm
+ write (iout,*) "nowa struktura", nperm
+ do i=1,nres
+ write (iout,110) restyp(itype(i)),i,cref(1,i,kkk),
+ &cref(2,i,kkk),
+ &cref(3,i,kkk),cref(1,nres+i,kkk),
+ &cref(2,nres+i,kkk),cref(3,nres+i,kkk)
enddo
+ 100 format (//' alpha-carbon coordinates ',
+ & ' centroid coordinates'/
+ 1 ' ', 6X,'X',11X,'Y',11X,'Z',
+ & 10X,'X',11X,'Y',11X,'Z')
+ 110 format (a,'(',i3,')',6f12.5)
+ enddo
+
ishift_pdb=ishift
return