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))
+ 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))
+ 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
do i=1,ncont
i1=icont(1,i)
i2=icont(2,i)
- it1=itype(i1)
- it2=itype(i2)
+ 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
do i=1,ncont
i1=icont(1,i)
i2=icont(2,i)
- it1=itype(i1)
- it2=itype(i2)
+ 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)),k,k=i1,ii1)
- write (iout,'(20(a,i3,1x))') (restyp(itype(k)),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,$)') restyp(itype(k)),k
+! write (iout,'(a,i3,$)') restyp(itype(k,1)),k
! enddo
enddo
endif
ncont=0
ees=0.0
evdw=0.0
+ print *, "nntt,nct",nnt,nct-2
do 1 i=nnt,nct-2
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) goto 1
+ if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) goto 1
xi=c(1,i)
yi=c(2,i)
zi=c(3,i)
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
do 4 j=i+2,nct-1
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
+ if (itype(j,1).eq.ntyp1 .or. itype(j+1,1).eq.ntyp1) goto 4
iteli=itel(i)
itelj=itel(j)
if (j.eq.i+2 .and. itelj.eq.2) iteli=2
do i=1,ncont
i1=icont(1,i)
i2=icont(2,i)
- it1=itype(i1)
- it2=itype(i2)
+ 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.
do i=1,ncont
i1=icont(1,i)
i2=icont(2,i)
- it1=itype(i1)
- it2=itype(i2)
+ 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)
do kkk=1,nperm
! do i=nz_start,nz_end
! iatom=iatom+1
-! iti=itype(i)
+! iti=itype(i,1)
! do k=1,3
! ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
! crefcopy(k,iatom,kkk)=cref(k,i,kkk)
! 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)
+ iti=itype(i,1)
do k=1,3
ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
crefcopy(k,iatom)=cref(k,i,kkk)
iatom=0
do i=nz_start,nz_end
iatom=iatom+1
- iti=itype(i)
+ iti=itype(i,1)
do k=1,3
ccopy(k,iatom)=c(k,i)
crefcopy(k,iatom)=crefjlee(k,i)
c(j,i)=cart_base(j,i+ist,ii)
! cref(j,i)=c(j,i)
enddo
-!d write (iout,'(a,i4,3f10.5)') restyp(itype(i)),i,(c(j,i),j=1,3)
+!d write (iout,'(a,i4,3f10.5)') restyp(itype(i,1)),i,(c(j,i),j=1,3)
enddo
!d call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
!d non_conv)
!d write (iout,'(a,f10.5)')
!d & 'Initial RMS deviation from reference structure:',rms
- if (itype(nres).eq.ntyp1) then
+ if (itype(nres,1).eq.ntyp1) then
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
- if (itype(1).eq.ntyp1) then
+ if (itype(1,1).eq.ntyp1) then
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj
link_end0=link_end
link_end=min0(link_end,nss)
do i=nnt,nct
- if (itype(i).ne.10) then
-!d print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1)
- call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail)
+ 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,1)
endif
enddo
call chainbuild
glycine=.true.
do while(glycine)
ind_sc=iran_num(nnt,nct)
- glycine=(itype(ind_sc).eq.10)
+ glycine=(itype(ind_sc,1).eq.10)
enddo
alph0=alph(ind_sc)
omeg0=omeg(ind_sc)
- call gen_side(itype(ind_sc),theta(ind_sc+1),alph(ind_sc),&
- omeg(ind_sc),fail)
+ call gen_side(itype(ind_sc,1),theta(ind_sc+1),alph(ind_sc),&
+ 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))')
projects / unres4.git / blobdiff