! Simple filter program to convert AMBER coordinate files into PDB files ! (and to do other similar conversions). program ambpdb ! implicit none character(len=80) :: arg,prmtop,title character(len=8) :: hbenec character(len=6) :: arg1,arg2 character(len=4), dimension(:), allocatable :: igraph, lbres, isymbl character(len=1), dimension(:), allocatable :: ftype integer :: ntf, ioffset, iarg, indx, iargc, natom, nres integer :: maxatom, maxres, maxfhb ! --- required for -first option --- integer :: natomlen, nbondlen, nreslen integer :: nbond, ier, j, nhb character(len=4) :: ititl(20) logical :: alttit,center,aatm,bres,ter,bin,hasradii,remediate logical :: ext_pdb_data double precision, dimension(:), allocatable :: coords, fhbene, chg real, dimension(:), allocatable :: radius double precision :: hbene integer, dimension(:), allocatable :: ix, residue_number character(len=4), dimension(:), allocatable :: residue_chainid, & atom_altloc, atom_element, residue_icode integer, dimension(:), allocatable :: ipres,lastat,ib,jb,fhybrid, & fhbdon,fhbh,fhbacc,fhbunit,itf,jtf ! ------ check argument options arg1 = '-pdb' prmtop = 'prmtop' alttit = .false. hbene = 1.0E10 center = .false. aatm = .false. bres = .false. ter = .true. bin = .false. remediate = .true. ext_pdb_data = .false. ioffset = 0 iarg = 0 indx = iargc() if (indx .ne. 0) then do iarg = iarg + 1 call getarg(iarg,arg) if (arg .eq. '-p') then iarg = iarg + 1 call getarg(iarg,prmtop) else if (arg .eq. '-tit') then iarg = iarg + 1 call getarg(iarg,title) alttit = .true. else if (arg .eq. '-ene') then iarg = iarg + 1 call getarg(iarg,hbenec) read(hbenec,'(f8.0)' ) hbene else if (arg .eq. '-sas') then arg1 = '-sas' else if (arg .eq. '-pqr') then arg1 = '-pqr' else if (arg .eq. '-bnd') then arg1 = '-bnd' else if (arg .eq. '-atm') then arg1 = '-atm' else if (arg .eq. '-first') then arg1 = '-first' else if (arg .eq. '-mol2') then arg1 = '-mol2' else if (arg .eq. '-ctr') then center = .true. else if (arg .eq. '-aatm') then aatm = .true. else if (arg .eq. '-bres') then bres = .true. else if (arg .eq. '-noter') then ter = .false. else if (arg .eq. '-noremediate') then remediate = .false. else if (arg .eq. '-ext') then ext_pdb_data = .true. else if (arg .eq. '-bin') then bin = .true. else if (arg .eq. '-offset') then iarg = iarg + 1 call getarg(iarg,arg2) read(arg2,'(i5)' ) ioffset else if (arg .eq. '-h' .or. arg .eq. '-help' & .or. arg .eq. '--help') then call usage() else write(6,'(/,5x,a,a)') 'unknown flag: ',arg stop end if if (iarg .ge. indx) exit end do end if ! ----- OPEN THE PARM FILE AND LOAD THE NECESSARY STUFF ----- call amopen(10,prmtop,'O','F','R') call getnam0(natom,nres,nbond,10) rewind(unit=10) ! ------ Allocate memory: ------ natomlen = natom nbondlen = nbond nreslen = nres if (arg1 .eq. '-first') then maxatom = 2*natom maxres = 2*natom maxfhb = natom natomlen = maxatom nbondlen = maxatom nreslen = maxres end if allocate( coords(3*natomlen), ix(3*natomlen), igraph(natomlen), & ipres(nreslen+1), lbres(nreslen), lastat(nreslen), & ib(nbondlen), jb(nbondlen), & chg(natomlen), ftype(natomlen), fhybrid(natomlen), & fhbdon(natomlen), fhbh(natomlen), fhbacc(natomlen), & fhbene(natomlen), fhbunit(natomlen), & itf(natomlen), jtf(natomlen), & radius(natomlen), & residue_number(nreslen), & residue_chainid(nreslen), atom_altloc(natomlen), & atom_element(natomlen), residue_icode(nreslen), & isymbl(natomlen), & stat = ier) if (ier /= 0) then write(0,*) 'memory allocation failure' call mexit(6,1) end if call getnam(natom,nres,igraph,ipres,lbres,ititl,10, & coords,ix,ib,jb,nbond,chg,radius,lastat,ter,hasradii, & residue_number, residue_chainid, atom_altloc, & atom_element, residue_icode, ext_pdb_data,isymbl) close(unit=10) ! ----- READ THE COORDINATE FILE ----- call getcor(bin,natom,coords,5) if (arg1 .eq. '-first') then ! ----- Prepare for FIRST output ----- call getftype(natom,nres,igraph,ipres,lbres,ib,jb,nbond,ftype) call gethybrid(nres,igraph,ipres,ib,jb,nbond,coords,fhybrid) call findtf(maxatom,nbond,ib,jb,fhybrid,igraph, & ntf,itf,jtf) call corbondl(maxatom,natom,igraph,nres,ipres,lbres, & nbond,ib,jb,coords) call findhbond(maxfhb,natom,igraph,ipres,lbres, & ib,jb,nbond,coords,ftype,fhybrid, & nhb,fhbdon,fhbh,fhbacc,fhbene,fhbunit) !call addsugarpsatoms(maxatom,maxres,natom,nres, & ! igraph,ipres,lbres,ib,jb,nbond,coords, & ! ftype,fhybrid) call addtether(maxfhb,maxatom,maxres,natom,nres, & igraph,ipres,lbres,ib,jb,nbond,coords, & ftype,fhybrid, & nhb,fhbdon,fhbh,fhbacc,fhbene) end if ! ----- OUTPUT THE PDB, atm, pqr, first, bnd, or pluto FILE ----- if ( arg1 .eq. '-pdb' .or. arg1 .eq. '-atm' & .or. arg1 .eq. '-pqr' .or. arg1 .eq. '-sas' & .or. arg1 .eq. '-first' ) then call genpdb(natom,nres,coords,igraph,ipres,lbres,ititl,6,arg1, & alttit,title,center,chg,aatm,bres,ioffset,lastat, & ftype,radius,hasradii,remediate, & residue_number, residue_chainid, atom_altloc, & atom_element, residue_icode, ext_pdb_data) if (arg1 .eq. '-first') then call writebond(6,nbond,ib,jb) call writetf(6,ntf,itf,jtf) call writehb(6,nhb,ftype,fhybrid,fhbdon,fhbh, & fhbacc, fhbene, igraph, hbene, fhbunit) end if else if (arg1.eq.'-bnd') then do j=1,nbond write(6,'(2i5)') ib(j)/3+1,jb(j)/3+1 end do else if (arg1.eq.'-plu') then call pluto(coords,natom,igraph,title) else if (arg1 .eq. '-mol2') then call genmol2(natom, nbond, nres, igraph, isymbl, coords, lbres, & ipres, chg, ib, jb, ititl ) else write(6,*) 'Needs -pdb, -pqr, -mol2, -sas, -atm, -bnd, -plu, or & &-first flag' stop end if deallocate( coords, ix, igraph, ipres, lbres, lastat, ib, jb, chg, & ftype, fhybrid, fhbdon,fhbh, fhbacc, fhbene, itf, jtf, & stat = ier) if (ier /= 0 ) then write(0,*) 'memory deallocation failure' call mexit(6,1) end if call mexit(6,0) end program ambpdb !===================================================================== subroutine getnam0(natom,nres,mbona,nf) implicit none ! Arguments integer, intent(in) :: nf integer, intent(out) :: natom, nres, mbona ! Local variables integer :: i, iok, ntypes, nbonh, ntheth, nphih, & mtheta, mphia, nhparm, nparm, nnb character(len=4) :: ititl(20) character(len=80) :: fmt,fmtin,ifmt,afmt,rfmt,type ifmt = '(12i6)' afmt = '(20a4)' rfmt = '(5e16.8)' ! ----- Read the molecular topology ----- fmtin = afmt type = 'TITLE' call nxtsec(nf,0,0,fmtin,type,fmt,iok) read(nf,fmt) (ititl(i),i=1,20) fmtin = ifmt type = 'POINTERS' call nxtsec(nf,6,0,fmtin,type,fmt,iok) read(nf,fmt) natom,ntypes,nbonh,mbona,ntheth,mtheta,nphih,mphia, & nhparm,nparm,nnb,nres ! ---- fix for allocating bond arrays ------ mbona = mbona+nbonh return end subroutine getnam0 !===================================================================== subroutine getnam(natom,nres,igraph,ipres,lbres,ititl,nf, & coords,ix,ib,jb,nbond,chg,radius,lastat,ter,hasradii, & residue_number,residue_chainid,atom_altloc, & atom_element,residue_icode,ext_pdb_data,isymbl) implicit none ! Arguments and returned values logical, intent(in) :: ter logical, intent(out) :: hasradii logical, intent(inout) :: ext_pdb_data integer, intent(in) :: nf integer, intent(out) :: nbond, ipres(*), residue_number(nres), & lastat(*) integer, intent(inout) :: natom, nres, ix(*), ib(*), jb(*) double precision, intent(out) :: chg(*) real, intent(out) :: radius(*) double precision, intent(out) :: coords(*) character(len=4), intent(out) :: igraph(*), lbres(*), ititl(20), & residue_chainid(nres), & atom_element(natom), & residue_icode(nres), & atom_altloc(natom), isymbl(*) ! Local variables character(len=80) :: fmt,fmtin,ifmt,afmt,rfmt,type real :: xdummy integer :: i, iok, ifpert, ifbox, ifcap, imol, ires, ibond, & i1, i2, j1, j2, i13, i23, j13, j23, & mbona, mtheta, mphia, mbper, mgper, mdper, & ntypes, nbonh, ntheth, nphih, nparm, nnb, & nbona, ntheta, nphia, numbnd, numang, nptra, & natyp, nphb, nbper, ngper, ndper, nxmrs, & nhparm, ntype, nttyp, & idummy, jdummy, kdummy, ldummy, mdummy, & iptres, nspm, nspsol ifmt = '(12i6)' afmt = '(20a4)' rfmt = '(5e16.8)' hasradii = .false. ! ----- Read the molecular topology ----- fmtin = afmt type = 'TITLE' call nxtsec(nf,0,0,fmtin,type,fmt,iok) read(nf,fmt) (ititl(i),i=1,20) fmtin = ifmt type = 'POINTERS' call nxtsec(nf,6,0,fmtin,type,fmt,iok) read(nf,fmt) natom,ntypes,nbonh,mbona,ntheth,mtheta,nphih,mphia, & nhparm,nparm,nnb,nres,nbona,ntheta,nphia, & numbnd,numang,nptra,natyp,nphb,ifpert,nbper,ngper, & ndper,mbper,mgper,mdper,ifbox,nxmrs,ifcap ntype = ntypes*ntypes ! ----- READ THE SYMBOLS AND THE CHARGES AND THE MASSES ----- fmtin = afmt type = 'ATOM_NAME' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (igraph(i),i = 1,natom) fmtin = rfmt type = 'CHARGE' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (chg(i),i = 1,natom) do i=1,natom chg(i) = chg(i)/18.2223 end do if (iok .eq. -1) then ! this is an old-style prmtop file read(nf,40) (coords(i), i=1,natom) read(nf,30) (ix(i), i=1,natom) read(nf,30) (ix(i), i=1,natom) read(nf,30) (ix(i), i=1,ntype) read(nf,20) (lbres(i), i=1,nres) read(nf,30) (ipres(i), i=1,nres) ipres(nres+1) = natom+1 20 format(20a4) 30 format(12i6) 40 format(5e16.8) ! ----- READ THE PARAMETERS ----- read(nf,40) (coords(i), i=1,numbnd) read(nf,40) (coords(i), i=1,numbnd) read(nf,40) (coords(i), i=1,numang) read(nf,40) (coords(i), i=1,numang) read(nf,40) (coords(i), i=1,nptra) read(nf,40) (coords(i), i=1,nptra) read(nf,40) (coords(i), i=1,nptra) read(nf,40) (coords(i), i=1,natyp) nttyp = ntypes*(ntypes+1)/2 read(nf,40) (coords(i), i = 1,nttyp) read(nf,40) (coords(i), i = 1,nttyp) ! ----- READ THE BONDING INFORMATION ----- read(nf,30) (ib(i),jb(i),ix(i), i=1,nbonh) read(nf,30) (ib(i),jb(i),ix(i), i=nbonh+1,nbonh+nbona) nbond = nbonh + nbona else ! this is new-style prmtop file: fmtin = afmt type = 'RESIDUE_LABEL' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (lbres(i),i=1,nres) fmtin = ifmt type = 'RESIDUE_POINTER' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (ipres(i),i=1,nres) ipres(nres+1) = natom+1 fmtin = ifmt type = 'BONDS_INC_HYDROGEN' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (ib(i),jb(i),ix(i),i = 1,nbonh) fmtin = ifmt type = 'BONDS_WITHOUT_HYDROGEN' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (ib(i),jb(i),ix(i),i = nbonh+1,nbonh+nbona) nbond = nbonh + nbona fmtin = rfmt type = 'RADII' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (radius(i), i=1,natom) hasradii = .true. fmtin = afmt type = 'AMBER_ATOM_TYPE' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (isymbl(i), i=1,natom) if (ext_pdb_data) then call nxtsec(nf,6,1,'*','RESIDUE_NUMBER',fmt,iok) if (iok == 0) then read(nf,fmt) residue_number call nxtsec(nf,6,0,'*','RESIDUE_CHAINID',fmt,iok) read(nf,fmt) residue_chainid call nxtsec(nf,6,0,'*','ATOM_ELEMENT',fmt,iok) read(nf,fmt) atom_element call nxtsec(nf,6,1,'*','RESIDUE_ICODE',fmt,iok) if (iok == 0) then read(nf,fmt) residue_icode else residue_icode=' ' end if call nxtsec(nf,6,1,'*','ATOM_ALTLOC',fmt,iok) if (iok == 0) then read(nf,fmt) atom_altloc else atom_altloc=' ' end if else write(*,'(A)') & 'PRMTOP file did not have extended PDB data.' ext_pdb_data = .false. end if end if end if #if 0 if (ifbox .gt. 0) then ! --- prmtop file will have information needed to generate where the ! TER cards in the output should be: if (iok .eq. -1) then ! old-style prmtop: read(nf,30) (idummy,jdummy,kdummy,ldummy,i=1,ntheth) read(nf,30) (idummy,jdummy,kdummy,ldummy,i=1,ntheta) read(nf,30) (idummy,jdummy,kdummy,ldummy,mdummy,i=1,nphih) read(nf,30) (idummy,jdummy,kdummy,ldummy,mdummy,i=1,nphia) read(nf,30) (idummy, i=1,nnb) read(nf,40) (xdummy,i=1,nphb) read(nf,40) (xdummy,i=1,nphb) read(nf,40) (xdummy,i=1,nphb) read(nf,20) (idummy,i=1,natom) read(nf,20) (idummy,i=1,natom) read(nf,30) (idummy,i=1,natom) read(nf,30) (idummy,i=1,natom) end if ! ----get molecule info to put TER cards in output: lastat(1) = natom fmtin = ifmt type = 'SOLVENT_POINTERS' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) iptres,nspm,nspsol fmtin = ifmt type = 'ATOMS_PER_MOLECULE' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (lastat(i), i=1,nspm) do i=2,nspm lastat(i) = lastat(i-1) + lastat(i) end do else if (ter) then #endif if (ter) then ! --- check bonding file to find end of molecules: assume that if there ! are no bonds between two adjacent residues, there should be a TER ! card: imol = 1 do ires=2,nres i1 = ipres(ires-1) i2 = ipres(ires) - 1 j1 = ipres(ires) j2 = ipres(ires+1) - 1 i13 = 3*(i1-1) i23 = 3*(i2-1) j13 = 3*(j1-1) j23 = 3*(j2-1) do ibond=1,nbond if( ib(ibond).ge.i13 .and. ib(ibond).le.i23 & .and. jb(ibond).ge.j13 .and. jb(ibond).le.j23 ) goto 50 if( jb(ibond).ge.i13 .and. jb(ibond).le.i23 & .and. ib(ibond).ge.j13 .and. ib(ibond).le.j23 ) goto 50 end do ! --- here if there is no bond between the two residues: lastat(imol) = i2 imol = imol + 1 50 continue end do lastat(imol) = natom else ! ---- user has requested no TER cards: lastat(1) = 0 end if return end subroutine getnam !===================================================================== subroutine genpdb(natom,nres,coords,igraph,ipres,lbres,ititl,nf,arg1, & alttit,title,center,chg,aatm,bres,ioffset,lastat, & ftype,radius,hasradii,remediate, & residue_number, residue_chainid, atom_altloc, & atom_element, residue_icode, ext_pdb_data) implicit none ! Arguments and returning values logical, intent(in) :: alttit, center, aatm, bres, hasradii, & remediate, ext_pdb_data integer, intent(in) :: natom, nres, nf, ipres(*), ioffset, & lastat(*), residue_number(nres) real, intent(in) :: radius(*) double precision, intent(in) :: chg(*) double precision, intent(inout) :: coords(*) character(len=1), intent(in) :: ftype(*) character(len=4), intent(in) :: igraph(*), ititl(20), & residue_chainid(nres), & atom_altloc(natom), & atom_element(natom), & residue_icode(nres) character(len=4), intent(inout) :: lbres(*) character(len=6), intent(in) :: arg1 character(len=40),intent(in) :: title ! Local variables integer :: i, iat, imol, isrn, itype, & j, j1, j2, jc, jpat,j_print, & k, k_print, m, nn real :: elrad(15) double precision :: xs, ys, zs character(len=1) :: type character(len=3) :: element, resnam character(len=4) :: code, atnam, tmpnam character(len=23) :: occb ! from Sitkoff, Sharp & Honig, PARSE values, J. Phys. Chem. 98:1978(1994) !elrad=(/2.0, 1.4, 1.0, 1.5, 1.0, 0.0, 1.7, 1.85, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0/) ! Bondi radii, from Huheey, Inorganic Chemistry: Principles of Structure ! and Reactivity, 2nd ed. p. 232. elrad=(/1.85, 1.5, 1.0, 1.55, 1.0, 0.0, 1.7, 1.8, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.2/) ! dummy occupation and b-factor string: occb=' 1.00 0.00 ' ! ---isrn =2 makes this a "normal" atom for ms isrn = 2 nn = 1 if (alttit) then write(nf,100) title else write(nf,90) (ititl(i),i=1,15) end if ! -- if -ctr was requested, need to center molecule at origin if (center) then xs = 0.0 ys = 0.0 zs = 0.0 k = 0 do iat=1,natom xs = xs + coords(k+1) ys = ys + coords(k+2) zs = zs + coords(k+3) k = k + 3 end do xs = xs /natom ys = ys /natom zs = zs /natom k = 0 do iat=1,natom coords(k+1) = coords(k+1) - xs coords(k+2) = coords(k+2) - ys coords(k+3) = coords(k+3) - zs k = k + 3 end do end if imol = 1 do j=1,nres j1 = ipres(j) j2 = ipres(j+1)-1 if (bres) then ! ---convert protein residue names back to more like Brookhaven format: if (lbres(j).eq.'HID ' .or. lbres(j).eq.'HIE ' .or. & lbres(j).eq.'HIP '.or. lbres(j).eq.'HIC') lbres(j) = 'HIS ' if (lbres(j).eq.'CYX ') lbres(j) = 'CYS ' if (lbres(j).eq.'CYM ') lbres(j) = 'CYS ' if (lbres(j).eq.'MEM ') lbres(j) = 'MET ' if (lbres(j).eq.'ASH ') lbres(j) = 'ASP ' if (lbres(j).eq.'GLH ') lbres(j) = 'GLU ' ! ---also for nucleic acid names: if( lbres(j)(1:1).eq.'G' .and. lbres(j)(3:4).eq.' ' ) lbres(j)=' G ' if( lbres(j)(1:2).eq.'DG' ) lbres(j) = ' DG ' if( lbres(j)(1:1).eq.'C' .and. lbres(j)(3:4).eq.' ' ) lbres(j)=' C ' if( lbres(j)(1:2).eq.'DC' ) lbres(j) = ' DC ' if( lbres(j)(1:1).eq.'A' .and. lbres(j)(3:4).eq.' ' ) lbres(j)=' A ' if( lbres(j)(1:2).eq.'DA' ) lbres(j) = ' DA ' if( lbres(j)(1:1).eq.'U' .and. lbres(j)(3:4).eq.' ' ) lbres(j)=' U ' if( lbres(j)(1:2).eq.'DT' ) lbres(j) = ' DT ' end if do k=j1,j2 k_print = mod(k,100000) if (aatm) then element(1:3) = ' ' write(atnam,'(a4)') igraph(k) else if (remediate) then ! ---convert atom names to closely resemble those used by the ! wwPDB in its version 3 (aka "remdiated") files: ! ---First, assume that there are no two-character element names ! (like Fe or Ca or Na). Then, according to Brookhaven rules, ! column 13 will be blank, and the name will be left-justified ! starting in column 14. UNLESS, the name is four characters ! long! In that case, don't use the first blank. resnam = lbres(j)(1:3) write(tmpnam,'(a4)') igraph(k) element(1:1) = tmpnam(1:1) element(2:3) = ' ' if (tmpnam(4:4) .eq. ' ') then atnam(1:1) = ' ' atnam(2:4) = tmpnam(1:3) else atnam(1:4) = tmpnam(1:4) endif ! --- Special fixes where old Amber nucleic acid atom names differ from ! version 3 pdb names: ! (N.B.: this little section is no longer necessary if ff10 is used) if (atnam(1:4) .eq. 'H5''1') atnam(1:4) = ' H5''' if (atnam(1:4) .eq. 'H5''2') atnam(1:4) = 'H5''''' if (atnam(1:4) .eq. 'H2''1') atnam(1:4) = ' H2''' if (atnam(1:4) .eq. 'H2''2') atnam(1:4) = 'H2''''' if (atnam(1:4) .eq. ' O1P') atnam(1:4) = ' OP1' if (atnam(1:4) .eq. ' O2P') atnam(1:4) = ' OP2' if (atnam(1:4) .eq. ' H5T') atnam(1:4) = 'HO5''' if (atnam(1:4) .eq. ' H3T') atnam(1:4) = 'HO3''' if (atnam(1:4) .eq. 'HO''2') atnam(1:4) = 'HO2''' ! --- Now, special case out the two-character element names: if (atnam(1:4) .eq. ' Na+' .or. atnam(1:4) .eq. ' NA+' .or. & atnam(1:3) .eq. ' Fe' .or. atnam(1:3) .eq. ' FE' .or. & atnam(1:3) .eq. ' Cl' .or. atnam(1:3) .eq. ' CL' .or. & atnam(1:3) .eq. ' Zn' .or. atnam(1:3) .eq. ' ZN' .or. & atnam(1:4) .eq. ' Li+' .or. atnam(1:4) .eq. ' LI+' .or. & atnam(1:4) .eq. ' Ca+' .or. atnam(1:4) .eq. ' CA+' .or. & atnam(1:4) .eq. ' Mg+' .or. atnam(1:4) .eq. ' MG+' .or. & atnam(1:4) .eq. ' Br-' .or. atnam(1:4) .eq. ' BR-' ) then atnam(1:1) = atnam(2:2) atnam(2:2) = atnam(3:3) atnam(3:3) = atnam(4:4) atnam(4:4) = ' ' element(1:2) = atnam(1:2) end if else ! ---convert atom names to closely resemble those used by Brookhaven ! *before* the "remediation" that changed hydrogen names ! ---First, assume that there are no two-character element names ! (like Fe or Ca or Na). Then, according to Brookhaven rules, ! column 13 will be blank, and the name will be left-justified ! starting in column 14. UNLESS, the name is four characters ! long! In that case, wrap around the final character into ! column 13. atnam = ' ' resnam = lbres(j)(1:3) write(tmpnam,'(a4)') igraph(k) atnam(2:4) = tmpnam(1:3) if (tmpnam(4:4) .ne. ' ') atnam(1:1) = tmpnam(4:4) !write(6,*) 'converting ', tmpnam, '->', atnam ! --- here are some more Brookhaven wraparounds: ! This gives files that look very much like Brookhaven, EXCEPT ! that Brookhaven uses "1" and "2" for beta-protons (for example) ! whereas the standard Amber database (along with many in ! the NMR field) use "2" and "3", i.e. we have 2HB and 3HB, ! whereas Brookhaven files use 1HB and 2HB. if (atnam(1:2) .eq. ' H' .and. & (atnam(4:4) .eq. '1' .or. atnam(4:4).eq.'2' .or. & atnam(4:4) .eq. '3')) then if (atnam(2:3) .eq. 'HB' .or. atnam(2:3) .eq. 'H7' .or. & atnam(2:3) .eq. 'H6' ) then atnam(1:1) = atnam(4:4) atnam(4:4) = ' ' end if if (atnam(2:3) .eq. 'HG' .and. resnam.ne.'THR') then atnam(1:1) = atnam(4:4) atnam(4:4) = ' ' end if if (atnam(2:3) .eq. 'HD' .and. (resnam .ne. 'PHE' & .and. resnam .ne. 'TYR' .and. resnam .ne. 'TRP' & .and. resnam(1:2) .ne. 'HI')) then atnam(1:1) = atnam(4:4) atnam(4:4) = ' ' end if if (atnam(2:3) .eq. 'HE' .and. (resnam .ne. 'PHE' & .and. resnam .ne. 'TYR' .and. resnam .ne. 'TRP' & .and. resnam(1:2) .ne. 'HI')) then atnam(1:1) = atnam(4:4) atnam(4:4) = ' ' end if end if if (atnam .eq. ' H1 ') atnam = '1H ' if (atnam .eq. ' H2 ') then if (resnam .ne. 'ADE' .and. resnam(1:2) .ne. 'DA' .and. & resnam(1:2) .ne. 'RA' ) atnam = '2H ' end if if (atnam .eq. ' H3 ') then if (resnam .ne. 'THY' .and. resnam(1:2) .ne. 'DT' .and. & resnam(1:2) .ne. 'RU' .and. resnam .ne. 'URA' ) & atnam = '3H ' end if ! --- Convert nucleic acid primed names into asterisk: these ! are always in the fourth column of the atom name: if (atnam(4:4) .eq. '''') atnam(4:4) = '*' ! --- Now, special case out the two-character element names: if (atnam(1:4) .eq. ' Na+' .or. atnam(1:4) .eq. ' NA+' .or. & atnam(1:3) .eq. ' Fe' .or. atnam(1:3) .eq. ' FE' .or. & atnam(1:3) .eq. ' Cl' .or. atnam(1:3) .eq. ' CL' .or. & atnam(1:3) .eq. ' Zn' .or. atnam(1:3) .eq. ' ZN' .or. & atnam(1:4) .eq. ' Li+' .or. atnam(1:4) .eq. ' LI+' .or. & atnam(1:4) .eq. ' Ca+' .or. atnam(1:4) .eq. ' CA+' .or. & atnam(1:4) .eq. ' Mg+' .or. atnam(1:4) .eq. ' MG+' .or. & atnam(1:4) .eq. ' Br-' .or. atnam(1:4) .eq. ' BR-' ) then atnam(1:1) = atnam(2:2) atnam(2:2) = atnam(3:3) atnam(3:3) = atnam(4:4) atnam(4:4) = ' ' element(1:2) = atnam(1:2) end if end if jc = 3*k-3 j_print = mod(j+ioffset,10000) if (arg1 .eq. '-pdb') then if (ext_pdb_data) then write(nf, & '(A4,I7,1X,A4,A1,A3,1X,A1,I4,A1,3X,3F8.3,2F6.2,10X,2A4)') & 'ATOM',k_print,atnam,atom_altloc(j)(1:1),lbres(j), & residue_chainid(j)(1:1),residue_number(j), & residue_icode(j)(1:1),coords(jc+1:jc+3),1.0,0.0, & atom_element(k) else if (remediate) then write(nf,60) k_print,atnam,lbres(j),j_print, & (coords(jc+m),m=1,3),occb,element else write(nf,61) k_print,atnam,lbres(j),j_print, & (coords(jc+m),m=1,3) end if else if (arg1 .eq. '-atm' .or. arg1 .eq. '-pqr' & .or. arg1 .eq. '-sas') then code = igraph(k) type = code(1:1) if (type .eq. 'H') then itype = 15 else if (type .eq. 'C') then itype = 7 else if (type .eq. 'N') then itype = 4 else if (type .eq. 'O') then itype = 2 else if (type .eq. 'P') then itype = 1 else if (type .eq. 'S') then itype = 8 else if (type .eq. 'L') then itype = 16 else if (type .eq. 'Z') then itype = 5 else itype = 3 end if if (arg1 .eq. '-atm') then write(nf,50) (coords(jc+m),m=1,3), & itype,isrn,nn,lbres(j),j+ioffset,igraph(k) else if (arg1 .eq. '-pqr') then if (hasradii) then write(nf,81) k_print,atnam,lbres(j),j_print, & (coords(jc+m),m=1,3),chg(k),radius(k),element else write(nf,81) k_print,atnam,lbres(j),j_print, & (coords(jc+m),m=1,3),chg(k),elrad(itype),element end if else if (arg1.eq.'-sas') then write(nf,81) k_print,atnam,lbres(j),j_print, & (coords(jc+m),m=1,3),chg(k),elrad(itype)+1.4,element end if else if (arg1 .eq. '-first') then if (atnam .eq. ' X' .and. lbres(j) .eq. 'BMH') then write(nf,67) k_print,atnam,lbres(j),j_print - jpat, & (coords(jc+m),m=1,3), 0.00, 0.00, & j_print - jpat, ftype(k) else write(nf,65) k_print,atnam,lbres(j),j_print, & (coords(jc+m),m=1,3),0.00, 0.00, j_print, ftype(k) jpat = j_print end if end if if (k .eq. lastat(imol)) then write(nf,120) imol = imol + 1 end if end do end do write(nf,130) return 50 format(3f10.3,3i5,5x,a4,i5,1x,a4) 60 format('ATOM',2X,I5,1X,A4,1X,A4,1X, I4,4X,3F8.3,A23,A3) 61 format('ATOM',2X,I5,1X,A4,1X,A4,1X, I4,4X,3F8.3) 65 format('ATOM',2X,I5,1X,A4,1X,A4,1X, I4,4X,3F8.3,2F6.2,I5,1X,A1) 67 format('HETATM', I5,1X,A4,1X,A4,'G',I4,4X,3F8.3,2F6.2,I5,1X,A1) 81 format('ATOM',2X,I5,1X,A4,1X,A4,1X, I4,4X,3F8.3,f8.4,f8.3,7X,A3) 90 format('REMARK ',15a4) 100 format('REMARK ',a40) 120 format('TER ') 130 format('END ') end subroutine genpdb !===================================================================== subroutine getcor(bin,natom,coords,nf) implicit none ! Arguments and return values logical, intent(in) :: bin integer, intent(in) :: natom, nf double precision, intent(inout) :: coords(*) ! Local variables integer :: i, nat3, matom character(len=4) :: ititl(20) character(len=80) :: line nat3 = 3*natom if (.not. bin) then read(nf,30) ititl read(nf,'(a)') line if (line(6:6) .eq. ' ') then read(line,'(i5)') matom else read(line,'(i6)') matom end if if (matom .ne. natom) then write(0,20) natom,matom stop end if read(nf,50) (coords(i),i=1,nat3) return else read(nf) ititl read(nf) matom if (matom .ne. natom) then write(0,20) natom,matom stop end if read(nf,end=15,err=15) (coords(i), i=1,nat3) return end if 15 continue write(0,'(a,a)') 'COULD NOT READ COORDINATES FROM RESTRT FILE' stop 20 format(/2x,'ATOMS DO NOT MATCH BETWEEN PARM AND MIN FILES',2i8) 30 format(20a4) 50 format(6f12.7) end subroutine getcor !===================================================================== subroutine pluto(coords,natom,igraph,title) implicit none integer, intent(in) :: natom double precision, intent(in) :: coords(*) character(len=4), intent(in) :: igraph(*) character(len=40), intent(in) :: title integer :: j, k character(len=1) :: blnk, c1 character(len=4) :: atnam ! ------ program to write pluto input file ----- write(6,120) blnk = ' ' k = 0 do j=1,natom atnam = igraph(j) c1 = atnam(1:1) if (j.le.9) then write(6,130) c1,j,coords(k+1),coords(k+2),coords(k+3) else if (j.le.99) then write(6,140) c1,j,coords(k+1),coords(k+2),coords(k+3) else write(6,150) c1,j,coords(k+1),coords(k+2),coords(k+3) end if k = k + 3 end do write(6,30) write(6,20) title write(6,50) write(6,90) write(6,100) write(6,110) write(6,60) write(6,70) write(6,80) return 20 format('TITLE',1x,a40) 30 format('*') 50 format('JOIN RADII C 0.8 N 0.8 H 0.4 O 0.74 P 1.1 S 1.1') 60 format('STEREO') 70 format('VIEW YORIGIN') 80 format('PLOT') 90 format('SOLID') 100 format('RADII ATOMS C 0.3 N 0.4 O 0.4 H 0.1') 110 format('RADII BONDS 0.05 8 TAPER 5') 120 format('DATA',1x,a40) 130 format(a1,i1,t9,3f8.3) 140 format(a1,i2,t9,3f8.3) 150 format(a1,i3,t9,3f8.3) end subroutine pluto !===================================================================== subroutine usage() implicit none write(*,'(A)') 'Usage:', & 'ambpdb [OPTION]... < restrt > out.pdb', & '', & 'Options:', & ' -p PRMTOP Define PRMTOP filename (default:"prmtop").', & ' -tit TITLE Write a REMARK record containing TITLE.', & ' (default: use prmtop title)', & ' -aatm Left-justified Amber atom names.', & ' -bres Brookhaven Residue names (HIE->HIS, etc.).', & ' -ctr Center molecule on (0,0,0).', & ' -noter Do not write TER records.', & ' -ext Use PRMTOP extended PDB info, if present.', & ' -ene FLOAT Define H-bond energy cutoff for FIRST.', & ' -bin The coordinate file is in binary form.', & ' -offset INT Add offset to residue numbers.', & '', & 'Options for alternate output format (give only one of these):', & ' -pqr PQR (MEAD) format with charges and radii.', & ' -sas PQR with 1.4 added to atom radii.', & ' -mol2 TRIPOS MOL2 format.', & ' -bnd list bonds from the PRMTOP.', & ' -atm Mike Connolly surface/volume format.', & ' -first Add REMARKs for input to FIRST.' call mexit(6,0) end subroutine usage subroutine genmol2(natom, nbond, nres, igraph, isymbl, coords, lbres, & ipres, charge, ib, jb, ititl ) ! This subroutine prints a mol2 file to stdout implicit none ! Passed arguments integer, intent(in) :: natom, nbond, nres, ib(*), jb(*), ipres(*) character (len=4), intent(in) :: igraph(*), isymbl(*), lbres(*), ititl(*) double precision, intent(in) :: charge(*), coords(*) ! Local variables integer :: i, residue_container(natom) ! Variable descriptions ! ! Passed Variables ! natom : number of atoms in system ! nbond : number of bonds in system ! nres : number of residues in system ! igraph : array of atom names ! isymbl : array of atom types ! coords : cartesian coordinates of each atom ! lbres : residue labels ! ipres : residue pointers ! charge : partial charge array ! ib : 1st atom in each bond array ! jb : 2nd atom in each bond array ! ititl : title of system from prmtop ! ! ! i : loop counter ! residue_container : lists which residue each atom belongs to ! First call the subroutine to assign each atom to a residue call assign_res(natom, nres, ipres, residue_container) ! MOLECULE section write(6,10) 'MOLECULE' write(6,20) (ititl(i), i=1,20) write(6,30) natom, nbond, nres, 0, 1 write(6,40) 'SMALL' write(6,40) 'USER_CHARGES' ! ATOM section write(6,10) 'ATOM' do i = 1, natom write(6,50) i, igraph(i), coords(3*i-2), coords(3*i-1), coords(3*i), & isymbl(i), residue_container(i), lbres(residue_container(i)), & charge(i), '****' end do ! BOND section write(6,10) 'BOND' do i = 1, nbond write(6,60) i, ib(i)/3+1, jb(i)/3+1, 1 end do ! SUBSTRUCTURE section write(6,10) 'SUBSTRUCTURE' do i = 1, nres write(6,70) i, lbres(i), ipres(i), '****', 0, '****', '****' end do return 10 format('@',a) 20 format(20a4) 30 format(i6,1x,i7,1x,i6,1x,i3,1x,i3) 40 format(a) 50 format(i6,2x,1a4,1x,3f10.3,2x,a4,1x,i6,1x,a4,1x,f9.4,1x,a4) 60 format(i6,1x,2i7,2x,i1) 70 format(i6,1x,a4,1x,i7,1x,a4,5x,i1,1x,a4,1x,a4) end subroutine genmol2 subroutine assign_res(natom, nres, ipres, residue_container) ! This subroutine assigns each atom to a specific residue implicit none ! Passed arguments integer, intent(in) :: natom, nres, ipres(*) integer, intent(out) :: residue_container(*) ! Local variables integer :: i, j, curres, nextres ! Variable descriptions ! ! Passed Variables ! natom : number of atoms in system ! nres : number of residues in system ! ipres : array of "first-atom" residue pointers ! residue_container : lists which residue each atom belongs to ! ! Local Variables ! i, j : loop counters ! curres : first atom of the current residue ! nextres : first atom of the next residue ! Loop through all residue pointers except the last one do i = 1, nres - 1 curres = ipres(i ) nextres = ipres(i+1) do j = curres, nextres - 1 residue_container(j) = i end do end do ! Now set the last residue do j = ipres(nres), natom residue_container(j) = nres end do end subroutine assign_res