c include 'COMMON.DISTFIT'
c include 'COMMON.MD'
character*50 tytul
- character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
+ character*1 chainid(26) /'A','B','C','D','E','F','G','H','I','J',
+ & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z'/
dimension ica(maxres)
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
cmodel write (iunit,'(a5,i6)') 'MODEL',1
iatom=iatom+1
ica(i)=iatom
iti=itype(i)
- if (iti.eq.21) then
+ if (iti.eq.ntyp1) then
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
ires=ires+1
iatom=iatom+1
ica(i)=iatom
- write (iunit,10) iatom,restyp(iti),chainid(ichain),
+ write (iunit,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
& ires,(c(j,i),j=1,3)!,vtot(i)
if (iti.ne.10) then
iatom=iatom+1
- write (iunit,20) iatom,restyp(iti),chainid(ichain),
- & ires,(c(j,nres+i),j=1,3)!,
+ write (iunit,20) iatom,restyp(iti),
+ & chainid(1+mod(ichain/2,26)),ires,(c(j,nres+i),j=1,3)
+!,
! & vtot(i+nres)
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