subroutine proc_cont implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' include 'DIMENSIONS.FREE' include 'DIMENSIONS.COMPAR' include 'COMMON.IOUNITS' include 'COMMON.TIME1' include 'COMMON.SBRIDGE' include 'COMMON.CONTROL' include 'COMMON.COMPAR' include 'COMMON.CHAIN' include 'COMMON.HEADER' include 'COMMON.CONTACTS1' include 'COMMON.PEPTCONT' include 'COMMON.GEO' write (iout,*) "proc_cont: nlevel",nlevel if (nlevel.lt.0) then write (iout,*) "call define_fragments" call define_fragments else write (iout,*) "call secondary2" call secondary2(.true.,.false.,ncont_pept_ref,icont_pept_ref, & isec_ref) endif write (iout,'(80(1h=))') write (iout,*) "Electrostatic contacts" call contacts_between_fragments(.true.,0,ncont_pept_ref, & icont_pept_ref,ncont_frag_ref(1),icont_frag_ref(1,1,1)) write (iout,'(80(1h=))') write (iout,*) "Side chain contacts" call contacts_between_fragments(.true.,0,ncont_ref, & icont_ref,nsccont_frag_ref(1),isccont_frag_ref(1,1,1)) if (nlevel.lt.0) then do i=1,nfrag(1) ind=icant(i,i) len_cut=1000 if (istruct(i).le.1) then len_cut=max0(len_frag(i,1)*4/5,3) else if (istruct(i).eq.2 .or. istruct(i).eq.4) then len_cut=max0(len_frag(i,1)*2/5,3) endif write (iout,*) "i",i," istruct",istruct(i)," ncont_frag", & ncont_frag_ref(ind)," len_cut",len_cut, & " icont_single",icont_single," iloc_single",iloc_single iloc(i)=iloc_single if (iloc(i).gt.0) write (iout,*) & "Local structure used to compare structure of fragment",i, & " to native." if (istruct(i).ne.3 .and. istruct(i).ne.0 & .and. icont_single.gt.0 .and. & ncont_frag_ref(ind).ge.len_cut) then write (iout,*) "Electrostatic contacts used to compare", & " structure of fragment",i," to native." ielecont(i,1)=1 isccont(i,1)=0 else if (icont_single.gt.0 .and. nsccont_frag_ref(ind) & .ge.len_cut) then write (iout,*) "Side chain contacts used to compare", & " structure of fragment",i," to native." isccont(i,1)=1 ielecont(i,1)=0 else write (iout,*) "Contacts not used to compare", & " structure of fragment",i," to native." ielecont(i,1)=0 isccont(i,1)=0 nc_req_setf(i,1)=0 endif if (irms_single.gt.0 .or. isccont(i,1).eq.0 & .and. ielecont(i,1).eq.0) then write (iout,*) "RMSD used to compare", & " structure of fragment",i," to native." irms(i,1)=1 else write (iout,*) "RMSD not used to compare", & " structure of fragment",i," to native." irms(i,1)=0 endif enddo endif if (nlevel.lt.-1) then call define_pairs nlevel = -nlevel if (nlevel.gt.3) nlevel=3 if (nlevel.eq.3) then nfrag(3)=1 npiece(1,3)=nfrag(1) do i=1,nfrag(1) ipiece(i,1,3)=i enddo ielecont(1,3)=0 isccont(1,3)=0 irms(1,3)=1 n_shift(1,1,3)=0 n_shift(2,1,3)=0 endif else if (nlevel.eq.-1) then nlevel=1 endif isnfrag(1)=0 do i=1,nlevel isnfrag(i+1)=isnfrag(i)+nfrag(i) enddo ndigit=3*nfrag(1) do i=2,nlevel ndigit=ndigit+2*nfrag(i) enddo write (iout,*) "ndigit",ndigit if (.not.binary .and. ndigit.gt.30) then write (iout,*) "Highest class too large; switching to", & " binary representation." binary=.true. endif write (iout,*) "isnfrag",(isnfrag(i),i=1,nlevel+1) write(iout,*) "rmscut_base_up",rmscut_base_up, & " rmscut_base_low",rmscut_base_low," rmsup_lim",rmsup_lim do i=1,nlevel do j=1,nfrag(i) length_frag = 0 if (i.eq.1) then do k=1,npiece(j,i) length_frag=length_frag+ifrag(2,k,j)-ifrag(1,k,j)+1 enddo else do k=1,npiece(j,i) length_frag=length_frag+len_frag(ipiece(k,j,i),1) enddo endif len_frag(j,i)=length_frag rmscutfrag(1,j,i)=rmscut_base_up*length_frag rmscutfrag(2,j,i)=rmscut_base_low*length_frag if (rmscutfrag(1,j,i).lt.rmsup_lim) & rmscutfrag(1,j,i)=rmsup_lim if (rmscutfrag(1,j,i).gt.rmsupup_lim) & rmscutfrag(1,j,i)=rmsupup_lim enddo enddo write (iout,*) "Level",1," number of fragments:",nfrag(1) do j=1,nfrag(1) write (iout,*) npiece(j,1),(ifrag(1,k,j),ifrag(2,k,j), & k=1,npiece(j,1)),len_frag(j,1),rmscutfrag(1,j,1), & rmscutfrag(2,j,1),n_shift(1,j,1),n_shift(2,j,1), & ang_cut(j)*rad2deg,ang_cut1(j)*rad2deg,frac_min(j), & nc_fragm(j,1),nc_req_setf(j,1),istruct(j) enddo do i=2,nlevel write (iout,*) "Level",i," number of fragments:",nfrag(i) do j=1,nfrag(i) write (iout,*) npiece(j,i),(ipiece(k,j,i), & k=1,npiece(j,i)),len_frag(j,i),rmscutfrag(1,j,i), & rmscutfrag(2,j,i),n_shift(1,j,i),n_shift(2,j,i), & nc_fragm(j,i),nc_req_setf(j,i) enddo enddo return end