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