| [bd2278d] | 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: outpdb
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| [32289cd] | 6 | ! Shura Hayryan, Chin-Ku
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| [bd2278d] | 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| [e40e335] | 11 |
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| 12 | subroutine outpdb(nml,fileName)
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| 13 |
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| [bd2278d] | 14 | ! ..............................................
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| 15 | ! PURPOSE: write coordinates of molecule 'nml'
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| 16 | ! in PDB-format (with specialities for hydrogens)
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| 17 | !
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| 18 | ! INPUT: nml - number of molecule
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| 19 | !
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| 20 | ! npdb - unit of output-file
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| 21 | !
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| 22 | ! CALLS: toupst,iendst
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| 23 | ! ..............................................
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| [e40e335] | 24 |
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| 25 | include 'INCL.H'
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| 26 |
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| [32289cd] | 27 | double precision occ, bva
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| 28 |
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| 29 | integer i0, i9, nml, im1, im2, ibegst, iout, iat, iml, irs, ifirs
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| 30 | integer ifiat, nrs, i, j, iendst, nfi, ibd, jj, nbd
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| 31 |
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| [e40e335] | 32 | dimension ibd(4)
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| 33 | character chid,cdin,res*3,atnm*5,linty*6,linout*80
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| 34 | character*(*) fileName
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| 35 |
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| 36 |
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| 37 | cdin=' ' !!! residue insert code
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| 38 | occ=one !!! occupancy
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| 39 | bva=zero !!! B-value
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| 40 |
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| 41 | i0 = ichar('0')
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| 42 | i9 = ichar('9')
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| 43 |
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| 44 | if (nml.lt.0.or.nml.gt.ntlml) then
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| [38d77eb] | 45 | write (logString, *) ' outpdb> No such molecule #',nml,' !'
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| [e40e335] | 46 | return
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| 47 | elseif (nml.gt.0) then
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| 48 | im1 = nml
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| 49 | im2 = nml
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| 50 | else
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| 51 | im1 = 1
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| 52 | im2 = ntlml
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| 53 | endif
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| 54 |
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| 55 | if (ibegst(fileName).gt.0) then
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| 56 | iout = 99
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| 57 | open(iout, file=fileName, status='unknown')
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| 58 | else
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| 59 | iout = 6
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| 60 | endif
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| 61 |
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| 62 | iat=0
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| 63 |
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| 64 | do iml = im1,im2
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| 65 |
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| 66 | if (ntlml.eq.1) then
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| 67 | chid=' '
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| 68 | else
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| 69 | chid = char(64 + iml)
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| 70 | endif
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| 71 |
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| 72 | irs=0
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| 73 | ifirs=irsml1(iml)
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| 74 | ifiat=iatrs1(ifirs)
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| 75 |
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| 76 | do nrs=ifirs,irsml2(iml)
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| 77 |
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| 78 | irs=irs+1
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| 79 | res(1:)=seq(nrs)(1:3)
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| 80 |
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| 81 | if (res.ne.'ace'.and.res.ne.'nme') then
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| 82 | linty = 'ATOM '
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| 83 | else
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| 84 | linty = 'HETATM'
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| 85 | endif
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| 86 |
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| 87 | do i=iatrs1(nrs),iatrs2(nrs)
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| 88 | iat=iat+1
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| 89 |
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| 90 | atnm=' '
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| 91 | atnm(2:5)=nmat(i)
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| 92 |
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| 93 | if (atnm(2:2).eq.'h') then ! hydrogens by PDB convention
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| 94 |
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| 95 | j = iendst(atnm)
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| 96 | if (ichar(atnm(j:j)).ge.i0.and.
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| [bd2278d] | 97 | & ichar(atnm(j:j)).le.i9) then
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| [e40e335] | 98 | atnm(1:1)=atnm(j:j)
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| 99 | atnm(j:j)=' '
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| 100 | endif
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| 101 |
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| 102 | endif
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| 103 |
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| 104 | call toupst(atnm)
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| 105 | call toupst(res)
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| [32289cd] | 106 |
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| [e40e335] | 107 | linout = ' '
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| 108 | write (linout,1) linty,iat,atnm,res(1:3),chid,irs,cdin,
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| [bd2278d] | 109 | & xat(i),yat(i),zat(i),occ,bva
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| [e40e335] | 110 | write(iout,'(a80)') linout
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| 111 |
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| 112 | enddo ! atoms
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| 113 | enddo ! residues
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| 114 |
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| 115 | iat = iat + 1
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| 116 | linout = ' '
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| 117 | write(linout,2) 'TER ',iat,res(1:3),chid
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| 118 | write(iout,'(a80)') linout
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| 119 |
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| 120 | enddo ! molecules
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| 121 |
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| [bd2278d] | 122 | ! ______________________________________ connectivity
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| 123 | ! ( only bonds i-j with i<j)
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| [e40e335] | 124 |
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| 125 | do iml = im1,im2
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| 126 |
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| 127 | ifirs=irsml1(iml)
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| 128 |
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| 129 | if (nml.gt.0) then
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| 130 | iat = iatrs1(ifirs) - 1
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| 131 | else
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| 132 | iat = 1 - iml
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| 133 | endif
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| 134 |
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| 135 | do nrs=ifirs,irsml2(iml)
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| 136 | nfi=iatrs1(nrs)
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| 137 |
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| 138 | do i=nfi,iatrs2(nrs)
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| 139 |
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| 140 | if (nbdat(i).gt.0) then
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| 141 | if (nrs.eq.ifirs.and.i.eq.nfi) then
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| 142 | ibd(1)=iowat(i)
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| 143 | ibd(2)=ibdat(1,i)
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| 144 | ibd(3)=ibdat(2,i)
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| 145 | ibd(4)=ibdat(3,i)
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| 146 | jj=4
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| 147 | else
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| 148 | ibd(1)=ibdat(1,i)
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| 149 | ibd(2)=ibdat(2,i)
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| 150 | ibd(3)=ibdat(3,i)
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| 151 | jj=3
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| 152 | endif
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| 153 | nbd=0
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| 154 | do j=1,jj
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| 155 | if (ibd(j).gt.i) then
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| 156 | nbd=nbd+1
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| 157 | ibd(nbd)=ibd(j)
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| 158 | endif
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| 159 | enddo
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| 160 |
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| 161 | if (nbd.gt.0) then
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| 162 | linout = ' '
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| 163 | write (linout,3) 'CONECT',(i-iat),((ibd(j)-iat),j=1,nbd)
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| 164 | write(iout,'(a80)') linout
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| 165 | endif
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| 166 |
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| 167 | endif ! bonds
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| 168 |
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| 169 | enddo ! atoms
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| 170 | enddo ! residues
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| 171 |
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| 172 | enddo ! molecules
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| 173 |
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| 174 | linout = ' '
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| 175 | write (linout,'(a3)') 'END'
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| 176 | write(iout,'(a80)') linout
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| [32289cd] | 177 |
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| [e40e335] | 178 | close(iout)
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| 179 |
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| 180 | 1 format (a6,i5,1x,a5,a3,1x,a1,i4,a1,3x,3f8.3,2(1x,f5.2))
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| 181 | 2 format (a6,i5,6x,a3,1x,a1)
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| 182 | 3 format (a6,5i5)
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| 183 |
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| 184 | return
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| 185 | end
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