logical :: lprint
!el local variables
real(kind=8) :: co,rcomp
- integer :: kkk,i,j,i1,i2,it1,it2,iti,itj
+ integer :: kkk,i,j,i1,i2,it1,it2,iti,itj,inum,jnum
ncont=0
kkk=3
do i=nnt+kkk,nct
- iti=iabs(itype(i,1))
+ iti=iabs(itype(i,molnum(i)))
+ if (molnum(i).lt.3) then
+ inum=i+nres
+ else
+ inum=i
+ endif
+
do j=nnt,i-kkk
- itj=iabs(itype(j,1))
+ itj=iabs(itype(j,molnum(i)))
+ if (molnum(j).lt.3) then
+ jnum=j+nres
+ else
+ jnum=j
+ endif
if (ipot.ne.4) then
! rcomp=sigmaii(iti,itj)+1.0D0
rcomp=facont*sigmaii(iti,itj)
endif
! rcomp=6.5D0
! print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
- if (dist(nres+i,nres+j).lt.rcomp) then
+ if (dist(inum,jnum).lt.rcomp) then
ncont=ncont+1
icont(1,ncont)=i
icont(2,ncont)=j
it1=itype(i1,1)
it2=itype(i2,1)
write (iout,'(i3,2x,a,i4,2x,a,i4)') &
- i,restyp(it1),i1,restyp(it2),i2
+ i,restyp(it1,1),i1,restyp(it2,1),i2
enddo
endif
co = 0.0d0
it1=itype(i1,1)
it2=itype(i2,1)
write (iout,'(i3,2x,a,i4,2x,a,i4)') &
- i,restyp(it1),i1,restyp(it2),i2
+ i,restyp(it1,1),i1,restyp(it2,1),i2
enddo
endif
! finding hairpins
ii1=iharp(3,i)
jj1=iharp(4,i)
write (iout,*)
- write (iout,'(20(a,i3,1x))') (restyp(itype(k,1)),k,k=i1,ii1)
- write (iout,'(20(a,i3,1x))') (restyp(itype(k,1)),k,k=j1,jj1,-1)
+ write (iout,'(20(a,i3,1x))') (restyp(itype(k,1),1),k,k=i1,ii1)
+ write (iout,'(20(a,i3,1x))') (restyp(itype(k,1),1),k,k=j1,jj1,-1)
! do k=jj1,j1,-1
! write (iout,'(a,i3,$)') restyp(itype(k,1)),k
! enddo
ncont=0
ees=0.0
evdw=0.0
+ print *, "nntt,nct",nnt,nct-2
do 1 i=nnt,nct-2
if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) goto 1
xi=c(1,i)
it1=itype(i1,1)
it2=itype(i2,1)
write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)') &
- i,restyp(it1),i1,restyp(it2),i2,econt(i)
+ i,restyp(it1,1),i1,restyp(it2,1),i2,econt(i)
enddo
endif
! For given residues keep only the contacts with the greatest energy.
it1=itype(i1,1)
it2=itype(i2,1)
write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)') &
- i,restyp(it1),i1,restyp(it2),i2,econt(i)
+ i,restyp(it1,1),i1,restyp(it2,1),i2,econt(i)
enddo
endif
return
integer :: ncont,i,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,nhelix,&
iii1,jjj1
integer,dimension(2,12*nres) :: icont !(2,maxcont) (maxcont=12*maxres)
- integer,dimension(nres,4) :: isec !(maxres,4)
+ integer,dimension(nres,0:4) :: isec !(maxres,4)
integer,dimension(nres) :: nsec !(maxres)
logical :: lprint,not_done !,freeres
real(kind=8) :: p1,p2
enddo
call elecont(lprint,ncont,icont)
+ print *,"after elecont"
+ if (nres_molec(1).eq.0) return
! finding parallel beta
!d write (iout,*) '------- looking for parallel beta -----------'
write(12,'(a37)') "DefPropRes 'coil' '! (helix | sheet)'"
write(12,'(a20)') "XMacStand ribbon.mac"
-
+ if (nres_molec(1).eq.0) return
write(iout,*) 'UNRES seq:'
do j=1,nbfrag
write(iout,*) 'beta ',(bfrag(i,j),i=1,4)
! & obr,non_conv)
! rms=dsqrt(rms)
call rmsd(rms)
+! print *,"before contact"
!elte(iout,*) "rms_nacc before contact"
call contact(.false.,ncont,icont,co)
frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
! else
! do kkk=1,nperm
iatom=0
+ print *,nz_start,nz_end,nstart_seq-nstart_sup
do i=nz_start,nz_end
iatom=iatom+1
iti=itype(i,1)
do i=nnt,nct
if (itype(i,1).ne.10) then
!d print *,'i=',i,' itype=',itype(i,1),' theta=',theta(i+1)
- call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail,1)
endif
enddo
call chainbuild
alph0=alph(ind_sc)
omeg0=omeg(ind_sc)
call gen_side(itype(ind_sc,1),theta(ind_sc+1),alph(ind_sc),&
- omeg(ind_sc),fail)
+ omeg(ind_sc),fail,1)
call chainbuild
call etotal(energia)
!d write (iout,'(a,i5,a,i4,2(a,f8.3),2(a,1pe14.5))')