subroutine define_fragments 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.FRAG' include 'COMMON.SBRIDGE' include 'COMMON.CONTROL' include 'COMMON.COMPAR' include 'COMMON.CHAIN' include 'COMMON.HEADER' include 'COMMON.GEO' include 'COMMON.CONTACTS' include 'COMMON.PEPTCONT' include 'COMMON.INTERACT' include 'COMMON.NAMES' integer nstrand,istrand(2,maxres/2) integer nhairp,ihairp(2,maxres/5) character*16 strstr(4) /'helix','hairpin','strand','strand pair'/ write (iout,*) 'NC_FRAC_HEL',ncfrac_hel,' NC_REQ_HEL',ncreq_hel, & 'NC_FRAC_BET',ncfrac_bet,' NC_REQ_BET',ncreq_bet, & 'NC_FRAC_PAIR',ncfrac_pair,' NC_REQ_PAIR',ncreq_pair, & ' RMS_PAIR',irms_pair,' SPLIT_BET',isplit_bet write (iout,*) 'NSHIFT_HEL',nshift_hel,' NSHIFT_BET',nshift_bet, & ' NSHIFT_STRAND',nshift_strand,' NSHIFT_PAIR',nshift_pair write (iout,*) 'ANGCUT_HEL',angcut_hel*rad2deg, & ' MAXANG_HEL',angcut1_hel*rad2deg write (iout,*) 'ANGCUT_BET',angcut_bet*rad2deg, & ' MAXANG_BET',angcut1_bet*rad2deg write (iout,*) 'ANGCUT_STRAND',angcut_strand*rad2deg, & ' MAXANG_STRAND',angcut1_strand*rad2deg write (iout,*) 'FRAC_MIN',frac_min_set c Find secondary structure elements (helices and beta-sheets) call secondary2(.true.,.false.,ncont_pept_ref,icont_pept_ref, & isec_ref) c Define primary fragments. First include the helices. nhairp=0 nstrand=0 c Merge helices c AL 12/23/03 - to avoid splitting helices into very small fragments if (merge_helices) then write (iout,*) "Before merging helices: nhfrag",nhfrag do i=1,nhfrag write (2,*) hfrag(1,i),hfrag(2,i) enddo i=1 do while (i.lt.nhfrag) if (hfrag(1,i+1)-hfrag(2,i).le.1) then nhfrag=nhfrag-1 hfrag(2,i)=hfrag(2,i+1) do j=i+1,nhfrag hfrag(1,j)=hfrag(1,j+1) hfrag(2,j)=hfrag(2,j+1) enddo endif i=i+1 enddo write (iout,*) "After merging helices: nhfrag",nhfrag do i=1,nhfrag write (2,*) hfrag(1,i),hfrag(2,i) enddo endif nfrag(1)=nhfrag do i=1,nhfrag npiece(i,1)=1 ifrag(1,1,i)=hfrag(1,i) ifrag(2,1,i)=hfrag(2,i) n_shift(1,i,1)=0 n_shift(2,i,1)=nshift_hel ang_cut(i)=angcut_hel ang_cut1(i)=angcut1_hel frac_min(i)=frac_min_set nc_fragm(i,1)=ncfrac_hel nc_req_setf(i,1)=ncreq_hel istruct(i)=1 enddo write (iout,*) "isplit_bet",isplit_bet if (isplit_bet.gt.1) then c Split beta-sheets into strands and store strands as primary fragments. call split_beta(nbfrag,bfrag,nstrand,istrand,nhairp,ihairp) do i=1,nstrand ii=i+nfrag(1) npiece(ii,1)=1 ifrag(1,1,ii)=istrand(1,i) ifrag(2,1,ii)=istrand(2,i) n_shift(1,ii,1)=nshift_strand n_shift(2,ii,1)=nshift_strand ang_cut(ii)=angcut_strand ang_cut1(ii)=angcut1_strand frac_min(ii)=frac_min_set nc_fragm(ii,1)=0 nc_req_setf(ii,1)=0 istruct(ii)=3 enddo nfrag(1)=nfrag(1)+nstrand else if (isplit_bet.eq.1) then c Split only far beta-sheets; does not split hairpins. call find_and_remove_hairpins(nbfrag,bfrag,nhairp,ihairp) call split_beta(nbfrag,bfrag,nstrand,istrand,nhairp,ihairp) do i=1,nhairp ii=i+nfrag(1) npiece(ii,1)=1 ifrag(1,1,ii)=ihairp(1,i) ifrag(2,1,ii)=ihairp(2,i) n_shift(1,ii,1)=nshift_bet n_shift(2,ii,1)=nshift_bet ang_cut(ii)=angcut_bet ang_cut1(ii)=angcut1_bet frac_min(ii)=frac_min_set nc_fragm(ii,1)=ncfrac_bet nc_req_setf(ii,1)=ncreq_bet istruct(ii)=2 enddo nfrag(1)=nfrag(1)+nhairp do i=1,nstrand ii=i+nfrag(1) npiece(ii,1)=1 ifrag(1,1,ii)=istrand(1,i) ifrag(2,1,ii)=istrand(2,i) n_shift(1,ii,1)=nshift_strand n_shift(2,ii,1)=nshift_strand ang_cut(ii)=angcut_strand ang_cut1(ii)=angcut1_strand frac_min(ii)=frac_min_set nc_fragm(ii,1)=0 nc_req_setf(ii,1)=0 istruct(ii)=3 enddo nfrag(1)=nfrag(1)+nstrand else c Do not split beta-sheets; each pair of strands is a primary element. call find_and_remove_hairpins(nbfrag,bfrag,nhairp,ihairp) do i=1,nhairp ii=i+nfrag(1) npiece(ii,1)=1 ifrag(1,1,ii)=ihairp(1,i) ifrag(2,1,ii)=ihairp(2,i) n_shift(1,ii,1)=nshift_bet n_shift(2,ii,1)=nshift_bet ang_cut(ii)=angcut_bet ang_cut1(ii)=angcut1_bet frac_min(ii)=frac_min_set nc_fragm(ii,1)=ncfrac_bet nc_req_setf(ii,1)=ncreq_bet istruct(ii)=2 enddo nfrag(1)=nfrag(1)+nhairp do i=1,nbfrag ii=i+nfrag(1) npiece(ii,1)=2 ifrag(1,1,ii)=bfrag(1,i) ifrag(2,1,ii)=bfrag(2,i) if (bfrag(3,i).lt.bfrag(4,i)) then ifrag(1,2,ii)=bfrag(3,i) ifrag(2,2,ii)=bfrag(4,i) else ifrag(1,2,ii)=bfrag(4,i) ifrag(2,2,ii)=bfrag(3,i) endif n_shift(1,ii,1)=nshift_bet n_shift(2,ii,1)=nshift_bet ang_cut(ii)=angcut_bet ang_cut1(ii)=angcut1_bet frac_min(ii)=frac_min_set nc_fragm(ii,1)=ncfrac_bet nc_req_setf(ii,1)=ncreq_bet istruct(ii)=4 enddo nfrag(1)=nfrag(1)+nbfrag endif write (iout,*) "The following primary fragments were found:" write (iout,*) "Helices:",nhfrag do i=1,nhfrag i1=ifrag(1,1,i) i2=ifrag(2,1,i) it1=itype(i1) it2=itype(i2) write (iout,'(i3,2x,a,i4,2x,a,i4)') & i,restyp(it1),i1,restyp(it2),i2 enddo write (iout,*) "Hairpins:",nhairp do i=nhfrag+1,nhfrag+nhairp i1=ifrag(1,1,i) i2=ifrag(2,1,i) it1=itype(i1) it2=itype(i2) write (iout,'(i3,2x,a,i4,2x,a,i4,2x)') & i,restyp(it1),i1,restyp(it2),i2 enddo write (iout,*) "Far strand pairs:",nbfrag do i=nhfrag+nhairp+1,nhfrag+nhairp+nbfrag i1=ifrag(1,1,i) i2=ifrag(2,1,i) it1=itype(i1) it2=itype(i2) i3=ifrag(1,2,i) i4=ifrag(2,2,i) it3=itype(i3) it4=itype(i4) write (iout,'(i3,2x,a,i4,2x,a,i4," and ",a,i4,2x,a,i4)') & i,restyp(it1),i1,restyp(it2),i2, & restyp(it3),i3,restyp(it4),i4 enddo write (iout,*) "Strands:",nstrand do i=nhfrag+nhairp+nbfrag+1,nfrag(1) i1=ifrag(1,1,i) i2=ifrag(2,1,i) it1=itype(i1) it2=itype(i2) write (iout,'(i3,2x,a,i4,2x,a,i4)') & i,restyp(it1),i1,restyp(it2),i2 enddo call imysort(nfrag(1),2,maxpiece,ifrag(1,1,1),npiece(1,1), & istruct(1),n_shift(1,1,1),ang_cut(1),ang_cut1(1),frac_min(1), & nc_fragm(1,1),nc_req_setf(1,1)) write (iout,*) "Fragments after sorting:" do i=1,nfrag(1) i1=ifrag(1,1,i) i2=ifrag(2,1,i) it1=itype(i1) it2=itype(i2) write (iout,'(i3,2x,a,i4,2x,a,i4,$)') & i,restyp(it1),i1,restyp(it2),i2 if (npiece(i,1).eq.1) then write (iout,'(2x,a)') strstr(istruct(i)) else i1=ifrag(1,2,i) i2=ifrag(2,2,i) it1=itype(i1) it2=itype(i2) write (iout,'(2x,a,i4,2x,a,i4,2x,a)') & restyp(it1),i1,restyp(it2),i2,strstr(istruct(i)) endif enddo return end c------------------------------------------------------------------------------ subroutine find_and_remove_hairpins(nbfrag,bfrag,nhairp,ihairp) implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' include 'DIMENSIONS.COMPAR' include 'COMMON.IOUNITS' integer nbfrag,bfrag(4,maxres/3) integer nhairp,ihairp(2,maxres/5) write (iout,*) "Entered find_and_remove_hairpins" write (iout,*) "nbfrag",nbfrag do i=1,nbfrag write (iout,*) i,(bfrag(k,i),k=1,4) enddo nhairp=0 i=1 do while (i.le.nbfrag) write (iout,*) "check hairpin:",i,(bfrag(j,i),j=1,4) if (bfrag(3,i).gt.bfrag(4,i) .and. bfrag(4,i)-bfrag(2,i).lt.5) & then write (iout,*) "Found hairpin:",i,bfrag(1,i),bfrag(3,i) nhairp=nhairp+1 ihairp(1,nhairp)=bfrag(1,i) ihairp(2,nhairp)=bfrag(3,i) nbfrag=nbfrag-1 do j=i,nbfrag do k=1,4 bfrag(k,j)=bfrag(k,j+1) enddo enddo else i=i+1 endif enddo write (iout,*) "After finding hairpins:" write (iout,*) "nhairp",nhairp do i=1,nhairp write (iout,*) i,ihairp(1,i),ihairp(2,i) enddo write (iout,*) "nbfrag",nbfrag do i=1,nbfrag write (iout,*) i,(bfrag(k,i),k=1,4) enddo return end c------------------------------------------------------------------------------ subroutine split_beta(nbfrag,bfrag,nstrand,istrand,nhairp,ihairp) implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' include 'DIMENSIONS.COMPAR' include 'COMMON.IOUNITS' integer nbfrag,bfrag(4,maxres/3) integer nstrand,istrand(2,maxres/2) integer nhairp,ihairp(2,maxres/5) logical found write (iout,*) "Entered split_beta" write (iout,*) "nbfrag",nbfrag do i=1,nbfrag write (iout,*) i,(bfrag(k,i),k=1,4) enddo nstrand=0 do i=1,nbfrag write (iout,*) "calling add_strand:",i,bfrag(1,i),bfrag(2,i) call add_strand(nstrand,istrand,nhairp,ihairp, & bfrag(1,i),bfrag(2,i),found) if (bfrag(3,i).lt.bfrag(4,i)) then write (iout,*) "calling add_strand:",i,bfrag(3,i),bfrag(4,i) call add_strand(nstrand,istrand,nhairp,ihairp, & bfrag(3,i),bfrag(4,i),found) else write (iout,*) "calling add_strand:",i,bfrag(4,i),bfrag(3,i) call add_strand(nstrand,istrand,nhairp,ihairp, & bfrag(4,i),bfrag(3,i),found) endif enddo nbfrag=0 write (iout,*) "Strands found:",nstrand do i=1,nstrand write (iout,*) i,istrand(1,i),istrand(2,i) enddo return end c------------------------------------------------------------------------------ subroutine add_strand(nstrand,istrand,nhairp,ihairp,is1,is2,found) implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' include 'DIMENSIONS.COMPAR' include 'COMMON.IOUNITS' integer nstrand,istrand(2,maxres/2) integer nhairp,ihairp(2,maxres/5) logical found found=.false. do j=1,nhairp idelt=(ihairp(2,j)-ihairp(1,j))/6 if (is1.lt.ihairp(2,j)-idelt.and.is2.gt.ihairp(1,j)+idelt) then write (iout,*) "strand",is1,is2," is part of hairpin", & ihairp(1,j),ihairp(2,j) return endif enddo do j=1,nstrand idelt=(istrand(2,j)-istrand(1,j))/3 if (is1.lt.istrand(2,j)-idelt.and.is2.gt.istrand(1,j)+idelt) & then c The strand already exists in the array; update its ends if necessary. write (iout,*) "strand",is1,is2," found at position",j, & ":",istrand(1,j),istrand(2,j) istrand(1,j)=min0(istrand(1,j),is1) istrand(2,j)=max0(istrand(2,j),is2) return endif enddo c The strand has not been found; add it to the array. write (iout,*) "strand",is1,is2," added to the array." found=.true. nstrand=nstrand+1 istrand(1,nstrand)=is1 istrand(2,nstrand)=is2 return end c------------------------------------------------------------------------------ subroutine secondary2(lprint,lprint_sec,ncont,icont,isecstr) implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' include 'COMMON.IOUNITS' include 'COMMON.FRAG' include 'COMMON.VAR' include 'COMMON.GEO' include 'COMMON.CHAIN' include 'COMMON.NAMES' include 'COMMON.INTERACT' integer ncont,icont(2,maxcont),isec(maxres,4),nsec(maxres), & isecstr(maxres) logical lprint,lprint_sec,not_done,freeres double precision p1,p2 external freeres character*1 csec(0:2) /'-','E','H'/ if (lprint) then write (iout,*) "entered secondary2",ncont write (iout,*) "nstart_sup",nstart_sup," nend_sup",nend_sup do i=1,ncont write (iout,*) icont(1,i),icont(2,i) enddo endif do i=1,nres isecstr(i)=0 enddo nbfrag=0 nhfrag=0 do i=1,nres isec(i,1)=0 isec(i,2)=0 nsec(i)=0 enddo c finding parallel beta cd write (iout,*) '------- looking for parallel beta -----------' nbeta=0 nstrand=0 do i=1,ncont i1=icont(1,i) j1=icont(2,i) if (i1.ge.nstart_sup .and. i1.le.nend_sup & .and. j1.gt.nstart_sup .and. j1.le.nend_sup) then cd write (iout,*) "parallel",i1,j1 if(j1-i1.gt.5 .and. freeres(i1,j1,nsec,isec)) then ii1=i1 jj1=j1 cd write (iout,*) i1,j1 not_done=.true. do while (not_done) i1=i1+1 j1=j1+1 do j=1,ncont if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j) .and. & freeres(i1,j1,nsec,isec)) goto 5 enddo not_done=.false. 5 continue cd write (iout,*) i1,j1,not_done enddo j1=j1-1 i1=i1-1 if (i1-ii1.gt.1) then ii1=max0(ii1-1,1) jj1=max0(jj1-1,1) nbeta=nbeta+1 if(lprint)write(iout,'(a,i3,4i4)')'parallel beta', & nbeta,ii1,i1,jj1,j1 nbfrag=nbfrag+1 bfrag(1,nbfrag)=ii1+1 bfrag(2,nbfrag)=i1+1 bfrag(3,nbfrag)=jj1+1 bfrag(4,nbfrag)=min0(j1+1,nres) do ij=ii1,i1 nsec(ij)=nsec(ij)+1 isec(ij,nsec(ij))=nbeta enddo do ij=jj1,j1 nsec(ij)=nsec(ij)+1 isec(ij,nsec(ij))=nbeta enddo if(lprint_sec) then nstrand=nstrand+1 if (nbeta.le.9) then write(12,'(a18,i1,a9,i3,a2,i3,a1)') & "DefPropRes 'strand",nstrand, & "' 'num = ",ii1-1,"..",i1-1,"'" else write(12,'(a18,i2,a9,i3,a2,i3,a1)') & "DefPropRes 'strand",nstrand, & "' 'num = ",ii1-1,"..",i1-1,"'" endif nstrand=nstrand+1 if (nbeta.le.9) then write(12,'(a18,i1,a9,i3,a2,i3,a1)') & "DefPropRes 'strand",nstrand, & "' 'num = ",jj1-1,"..",j1-1,"'" else write(12,'(a18,i2,a9,i3,a2,i3,a1)') & "DefPropRes 'strand",nstrand, & "' 'num = ",jj1-1,"..",j1-1,"'" endif write(12,'(a8,4i4)') & "SetNeigh",ii1-1,i1-1,jj1-1,j1-1 endif endif endif endif ! i1.ge.nstart_sup .and. i1.le.nend_sup .and. i2.gt.nstart_sup .and. i2.le.nend_sup enddo c finding antiparallel beta cd write (iout,*) '--------- looking for antiparallel beta ---------' do i=1,ncont i1=icont(1,i) j1=icont(2,i) if (freeres(i1,j1,nsec,isec)) then ii1=i1 jj1=j1 cd write (iout,*) i1,j1 not_done=.true. do while (not_done) i1=i1+1 j1=j1-1 do j=1,ncont if (i1.eq.icont(1,j).and.j1.eq.icont(2,j) .and. & freeres(i1,j1,nsec,isec)) goto 6 enddo not_done=.false. 6 continue cd write (iout,*) i1,j1,not_done enddo i1=i1-1 j1=j1+1 if (i1-ii1.gt.1) then nbfrag=nbfrag+1 bfrag(1,nbfrag)=ii1 bfrag(2,nbfrag)=min0(i1+1,nres) bfrag(3,nbfrag)=min0(jj1+1,nres) bfrag(4,nbfrag)=j1 nbeta=nbeta+1 iii1=max0(ii1-1,1) do ij=iii1,i1 nsec(ij)=nsec(ij)+1 if (nsec(ij).le.2) then isec(ij,nsec(ij))=nbeta endif enddo jjj1=max0(j1-1,1) do ij=jjj1,jj1 nsec(ij)=nsec(ij)+1 if (nsec(ij).le.2) then isec(ij,nsec(ij))=nbeta endif enddo if (lprint_sec) then write (iout,'(a,i3,4i4)')'antiparallel beta', & nbeta,ii1-1,i1,jj1,j1-1 nstrand=nstrand+1 if (nstrand.le.9) then write(12,'(a18,i1,a9,i3,a2,i3,a1)') & "DefPropRes 'strand",nstrand, & "' 'num = ",ii1-2,"..",i1-1,"'" else write(12,'(a18,i2,a9,i3,a2,i3,a1)') & "DefPropRes 'strand",nstrand, & "' 'num = ",ii1-2,"..",i1-1,"'" endif nstrand=nstrand+1 if (nstrand.le.9) then write(12,'(a18,i1,a9,i3,a2,i3,a1)') & "DefPropRes 'strand",nstrand, & "' 'num = ",j1-2,"..",jj1-1,"'" else write(12,'(a18,i2,a9,i3,a2,i3,a1)') & "DefPropRes 'strand",nstrand, & "' 'num = ",j1-2,"..",jj1-1,"'" endif write(12,'(a8,4i4)') & "SetNeigh",ii1-2,i1-1,jj1-1,j1-2 endif endif endif enddo cd write (iout,*) "After beta:",nbfrag cd do i=1,nbfrag cd write (iout,*) (bfrag(j,i),j=1,4) cd enddo if (nstrand.gt.0.and.lprint_sec) then write(12,'(a27,$)') "DefPropRes 'sheet' 'strand1" do i=2,nstrand if (i.le.9) then write(12,'(a9,i1,$)') " | strand",i else write(12,'(a9,i2,$)') " | strand",i endif enddo write(12,'(a1)') "'" endif c finding alpha or 310 helix nhelix=0 do i=1,ncont i1=icont(1,i) j1=icont(2,i) p1=phi(i1+2)*rad2deg p2=0.0 if (j1+2.le.nres) p2=phi(j1+2)*rad2deg if (j1.eq.i1+3 .and. & ((p1.ge.10.and.p1.le.80).or.i1.le.2).and. & ((p2.ge.10.and.p2.le.80).or.j1.le.2.or.j1.ge.nres-3) )then cd if (j1.eq.i1+3) write (iout,*) "found 1-4 ",i1,j1,p1,p2 co if (j1.eq.i1+4) write (iout,*) "found 1-5 ",i1,j1,p1,p2 ii1=i1 jj1=j1 if (nsec(ii1).eq.0) then not_done=.true. else not_done=.false. endif do while (not_done) i1=i1+1 j1=j1+1 do j=1,ncont if (i1.eq.icont(1,j) .and. j1.eq.icont(2,j)) goto 10 enddo not_done=.false. 10 continue p1=phi(i1+2)*rad2deg p2=phi(j1+2)*rad2deg if (p1.lt.10.or.p1.gt.80.or.p2.lt.10.or.p2.gt.80) & not_done=.false. cd write (iout,*) i1,j1,not_done,p1,p2 enddo j1=j1+1 if (j1-ii1.gt.4) then nhelix=nhelix+1 cd write (iout,*)'helix',nhelix,ii1,j1 nhfrag=nhfrag+1 hfrag(1,nhfrag)=ii1 hfrag(2,nhfrag)=j1 do ij=ii1,j1 nsec(ij)=-1 enddo if (lprint_sec) then write (iout,'(a,i3,2i4)') "Helix",nhelix,ii1-1,j1-1 if (nhelix.le.9) then write(12,'(a17,i1,a9,i3,a2,i3,a1)') & "DefPropRes 'helix",nhelix, & "' 'num = ",ii1-1,"..",j1-2,"'" else write(12,'(a17,i2,a9,i3,a2,i3,a1)') & "DefPropRes 'helix",nhelix, & "' 'num = ",ii1-1,"..",j1-2,"'" endif endif endif endif enddo if (nhelix.gt.0.and.lprint_sec) then write(12,'(a26,$)') "DefPropRes 'helix' 'helix1" do i=2,nhelix if (nhelix.le.9) then write(12,'(a8,i1,$)') " | helix",i else write(12,'(a8,i2,$)') " | helix",i endif enddo write(12,'(a1)') "'" endif if (lprint_sec) then write(12,'(a37)') "DefPropRes 'coil' '! (helix | sheet)'" write(12,'(a20)') "XMacStand ribbon.mac" endif if (lprint) then write(iout,*) 'UNRES seq:' do j=1,nbfrag write(iout,*) 'beta ',(bfrag(i,j),i=1,4) enddo do j=1,nhfrag write(iout,*) 'helix ',(hfrag(i,j),i=1,2) enddo endif do j=1,nbfrag do k=min0(bfrag(1,j),bfrag(2,j)),max0(bfrag(1,j),bfrag(2,j)) isecstr(k)=1 enddo do k=min0(bfrag(3,j),bfrag(4,j)),max0(bfrag(3,j),bfrag(4,j)) isecstr(k)=1 enddo enddo do j=1,nhfrag do k=hfrag(1,j),hfrag(2,j) isecstr(k)=2 enddo enddo if (lprint) then write (iout,*) write (iout,*) "Secondary structure" do i=1,nres,80 ist=i ien=min0(i+79,nres) write (iout,*) write (iout,'(8(7x,i3))') (k,k=ist+9,ien,10) write (iout,'(80a1)') (onelet(itype(k)),k=ist,ien) write (iout,'(80a1)') (csec(isecstr(k)),k=ist,ien) enddo write (iout,*) endif return end c------------------------------------------------- logical function freeres(i,j,nsec,isec) include 'DIMENSIONS' integer isec(maxres,4),nsec(maxres) freeres=.false. if (nsec(i).gt.1.or.nsec(j).gt.1) return do k=1,nsec(i) do l=1,nsec(j) if (isec(i,k).eq.isec(j,l)) return enddo enddo freeres=.true. return end