1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: enysol,tessel
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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 |
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13 | real*8 function enysol(nmol)
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14 |
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15 | include 'INCL.H'
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16 | include 'mpif.h'
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17 |
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18 | ! --------------------------------------------------------------
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19 | !
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20 | ! Double Cubic Lattice algorithm for calculating the
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21 | ! solvation energy of proteins using
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22 | ! solvent accessible area method.
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23 | !
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24 | ! if nmol == 0 do solvation energy over all residues.
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25 | ! CALLS: nursat
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26 | !
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27 | ! -------------------------------------------------------------
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28 | ! TODO: Check the solvent energy for multiple molecules
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29 | dimension numbox(mxat),inbox(mxbox+1),indsort(mxat),look(mxat)
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30 | dimension xyz(mxinbox,3),radb(mxinbox),radb2(mxinbox)
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31 | logical surfc(mxpoint)
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32 | integer root
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33 |
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34 | ! common/ressurf/surfres(mxrs)
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35 | real*8 tsurfres(mxrs)
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36 | startwtime = MPI_Wtime()
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37 | root = 0
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38 | enysolct = enysolct + 1
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39 | eyslh = 0.0
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40 | eyslp = 0.0
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41 | if (nmol.eq.0) then
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42 | nrslow=irsml1(1)
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43 | nrshi=irsml2(ntlml)
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44 | else
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45 | nrslow = irsml1(nmol)
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46 | nrshi = irsml2(nmol)
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47 | endif
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48 | nlow = iatrs1(nrslow)
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49 | nup = iatrs2(nrshi)
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50 | do i=nrslow,nrshi
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51 | surfres(i) = 0.0d0
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52 | end do
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53 |
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54 | numat= nup - nlow + 1
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55 |
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56 | do i=1,mxbox+1
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57 | inbox(i)=0
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58 | end do
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59 |
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60 | asa=0.0d0
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61 | vdvol=0.0d0
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62 | eysl=0.0d0
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63 |
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64 | avr_x=xat(nlow)
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65 | avr_y=yat(nlow)
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66 | avr_z=zat(nlow)
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67 | xmin=xat(nlow)
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68 | ymin=yat(nlow)
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69 | zmin=zat(nlow)
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70 | xmax=xmin
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71 | ymax=ymin
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72 | zmax=zmin
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73 |
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74 | rmax=rvdw(nlow)
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75 |
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76 | do j=nlow+1,nup
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77 | if(xat(j).le.xmin) then
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78 | xmin=xat(j)
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79 | else if(xat(j).ge.xmax) then
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80 | xmax=xat(j)
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81 | end if
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82 | avr_x=avr_x+xat(j)
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83 | if(yat(j).le.ymin) then
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84 | ymin=yat(j)
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85 | else if(yat(j).ge.ymax) then
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86 | ymax=yat(j)
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87 | end if
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88 | avr_y=avr_y+yat(j)
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89 | if(zat(j).le.zmin) then
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90 | zmin=zat(j)
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91 | else if(zat(j).ge.zmax) then
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92 | zmax=zat(j)
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93 | end if
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94 | avr_z=avr_z+zat(j)
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95 | if(rvdw(j).ge.rmax) rmax=rvdw(j)
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96 | end do
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97 |
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98 | avr_x=avr_x/dble(numat)
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99 | avr_y=avr_y/dble(numat)
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100 | avr_z=avr_z/dble(numat)
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101 | diamax=2.d0*rmax
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102 |
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103 | ! The sizes of the big box
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104 |
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105 | sizex=xmax-xmin
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106 | sizey=ymax-ymin
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107 | sizez=zmax-zmin
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108 |
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109 | ! How many maximal diameters in each size ?
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110 |
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111 | ndx=sizex/diamax + 1
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112 | ndy=sizey/diamax + 1
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113 | ndz=sizez/diamax + 1
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114 |
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115 | ! We may need the number of quadratic boxes in (X,Y) plane
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116 |
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117 | nqxy=ndx*ndy
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118 |
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119 | ! The number of cubic boxes of the size "diamax"
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120 |
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121 | ncbox=nqxy*ndz
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122 | if(ncbox.ge.mxbox) then
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123 | print *,'enysol> bad ncbox',ncbox
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124 | stop
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125 | end if
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126 |
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127 | ! Let us shift the borders to home all boxes
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128 |
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129 | shiftx=(dble(ndx)*diamax-sizex)/2.d0
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130 | shifty=(dble(ndy)*diamax-sizey)/2.d0
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131 | shiftz=(dble(ndz)*diamax-sizez)/2.d0
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132 | xmin=xmin-shiftx
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133 | ymin=ymin-shifty
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134 | zmin=zmin-shiftz
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135 | xmax=xmax+shiftx
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136 | ymax=ymax+shifty
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137 | zmax=zmax+shiftz
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138 |
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139 | ! Finding the box of each atom
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140 |
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141 | do j=nlow,nup
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142 | mx=min(int(max((xat(j)-xmin)/diamax,0.0d0)),ndx-1)
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143 | my=min(int(max((yat(j)-ymin)/diamax,0.0d0)),ndy-1)
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144 | mz=min(int(max((zat(j)-zmin)/diamax,0.0d0)),ndz-1)
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145 | nboxj=mx+my*ndx+mz*nqxy+1
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146 | numbox(j)=nboxj
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147 | if (nboxj.gt.mxbox) then
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148 | write(*,'(a)') 'enysol> bad mxboxe-2'
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149 | write(*,*) 'diagnostics ...'
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150 | write(*,*) 'atom ',j
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151 | write(*,*) 'position ',xat(j),yat(j),zat(j)
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152 | write(*,*) 'box indices ',mx,my,mz
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153 | write(*,*) 'resulting boxindex and limit ',nboxj,mxbox
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154 |
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155 | stop
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156 | else
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157 | inbox(nboxj)=inbox(nboxj)+1
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158 | end if
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159 | end do
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160 |
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161 | ! Summation over the boxes
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162 |
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163 | do i=1,ncbox
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164 | inbox(i+1)=inbox(i+1)+inbox(i)
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165 | end do
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166 |
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167 |
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168 | ! Sorting the atoms by the their box numbers
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169 |
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170 | do i=nlow,nup
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171 | j=numbox(i)
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172 | jj=inbox(j)
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173 | indsort(jj)=i
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174 | inbox(j)=jj-1
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175 | end do
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176 |
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177 | ! Getting started
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178 | ! We have to loop over ncbox boxes and have no processors available
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179 | boxpp = 1.0 * ncbox / no
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180 | iboxmin = boxpp * myrank
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181 | iboxmax = boxpp * (myrank + 1) - 1
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182 | if (myrank.eq.(no - 1)) iboxmax = ncbox
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183 | if (myrank.eq.-1) then
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184 | write (*,*) 'enysol> Summary:', enysolct, ncbox, boxpp,
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185 | & ndx, ndy, ndz
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186 | endif
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187 | do ibox = iboxmin + 1, iboxmax + 1
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188 | iz = (ibox - 1) / nqxy
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189 | iy = (ibox - 1 - iz * nqxy) / ndx
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190 | ix = ibox - 1 - iy*ndx - iz*nqxy
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191 | ! ibox=ix+iy*ndx+iz*nqxy + 1
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192 |
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193 | ! Does this box contain atoms ?
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194 |
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195 | lbn=inbox(ibox+1)-inbox(ibox)
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196 |
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197 | if(lbn.gt.0) then ! There are some atoms
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198 | nsx=max(ix-1,0)
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199 | nsy=max(iy-1,0)
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200 | nsz=max(iz-1,0)
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201 | nex=min(ix+1,ndx-1)
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202 | ney=min(iy+1,ndy-1)
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203 | nez=min(iz+1,ndz-1)
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204 |
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205 | ! Atoms in the boxes around
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206 |
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207 | jcnt=1
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208 | do jz=nsz,nez
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209 | do jy=nsy,ney
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210 | do jx=nsx,nex
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211 | jbox=jx+jy*ndx+jz*nqxy+1
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212 | do ii=inbox(jbox)+1,inbox(jbox+1)
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213 | if(rvdw(indsort(ii)).gt.0.0d0) then
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214 | look(jcnt)=indsort(ii)
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215 | jcnt=jcnt+1
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216 | end if
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217 | end do
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218 | end do
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219 | end do
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220 | end do
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221 |
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222 | do ia=inbox(ibox)+1,inbox(ibox+1)
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223 | jbi=indsort(ia)
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224 | trad=rvdw(jbi)
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225 | if(trad.gt.0.0) then
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226 | nnei=0
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227 | do ib=1,jcnt-1
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228 | jtk=look(ib)
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229 | if(jtk.ne.jbi)then
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230 | dx=(xat(jbi)-xat(jtk))/trad
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231 | dy=(yat(jbi)-yat(jtk))/trad
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232 | dz=(zat(jbi)-zat(jtk))/trad
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233 | dd=dx*dx+dy*dy+dz*dz
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234 | akrad=rvdw(jtk)/trad
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235 | dr=1.0d0+akrad
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236 | dr=dr*dr
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237 | !c if contact
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238 | if(dd.le.dr) then
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239 | nnei=nnei+1
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240 | xyz(nnei,1)=dx
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241 | xyz(nnei,2)=dy
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242 | xyz(nnei,3)=dz
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243 | radb(nnei)=akrad
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244 | radb2(nnei)=akrad*akrad
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245 | end if
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246 | end if
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247 | end do
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248 | !c
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249 | do il=1,npnt
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250 | surfc(il)=.false.
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251 | end do
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252 |
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253 | ! Check overlap
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254 |
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255 | lst=1
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256 | do il=1,npnt
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257 | sdd = 0.0d0
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258 | do ilk=1,3
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259 | sdd = sdd +(xyz(lst,ilk)+spoint(il,ilk))**2
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260 | end do
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261 | if(sdd.gt.radb2(lst)) then
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262 | do ik=1,nnei
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263 | sdd =0.0d0
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264 | do ilk=1,3
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265 | sdd = sdd +(xyz(ik,ilk)+spoint(il,ilk))**2
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266 | end do
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267 | if(sdd.le.radb2(ik)) then
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268 | lst=ik
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269 | go to 99
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270 | end if
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271 | end do
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272 | 99 continue
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273 |
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274 | if(ik.gt.nnei)then
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275 | surfc(il)=.true.
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276 | end if
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277 | end if
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278 | end do
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279 |
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280 | icount=0
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281 | dx=0.0d0
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282 | dy=0.0d0
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283 | dz=0.0d0
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284 | do il=1,npnt
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285 | if(surfc(il)) then
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286 | icount=icount+1
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287 | dx=dx+spoint(il,1)
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288 | dy=dy+spoint(il,2)
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289 | dz=dz+spoint(il,3)
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290 | end if
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291 | end do
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292 | sdr=4.d0*pi*trad*trad/dble(npnt)
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293 | area = sdr*dble(icount)
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294 | volume = sdr/3.0d0*(trad*dble(icount)
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295 | & +(xat(jbi)-avr_x)*dx
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296 | & +(yat(jbi)-avr_y)*dy
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297 | & +(zat(jbi)-avr_z)*dz)
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298 |
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299 | asa=asa+area
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300 | vdvol=vdvol+volume
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301 | eysl=eysl+area*sigma(jbi)
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302 | ! Separate hydrophilic (h) and hyrdophobic (p) contributions to eysl
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303 | if (sigma(jbi).lt.0) then
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304 | eyslp = eyslp + area * sigma(jbi)
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305 | asap = asap + area
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306 | endif
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307 | if (sigma(jbi).gt.0) then
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308 | eyslh = eyslh + area * sigma(jbi)
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309 | asah = asah + area
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310 | endif
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311 | ! Measure how much a residue is solvent accessible:
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312 | jres = nursat(jbi)
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313 | surfres(jres) = surfres(jres) + area
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314 | end if
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315 | end do
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316 | end if
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317 | ! end do
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318 | ! end do
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319 | end do
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320 | call MPI_ALLREDUCE(eysl, eyslsum, 1, MPI_DOUBLE_PRECISION,
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321 | & MPI_SUM,my_mpi_comm, ierror)
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322 | ! write(*,*) 'enysol>', myrank, eysl, eyslsum
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323 | tsurfres = surfres
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324 | call MPI_ALLREDUCE(tsurfres, surfres, mxrs, MPI_DOUBLE_PRECISION,
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325 | & MPI_SUM,my_mpi_comm, ierror)
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326 | eysl = eyslsum
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327 |
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328 | endwtime = MPI_Wtime()
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329 | if (myrank.le.-1) then
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330 | write (*,*) 'enysol>',myrank,enysolct,
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331 | & iboxmin + 1, iboxmax + 1,
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332 | & endwtime - startwtime, "s"
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333 | endif
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334 | !
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335 | if (isolscl) then
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336 | nhx=0
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337 | mhx=0
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338 | nbt=0
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339 | mbt=0
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340 | call helix(nhx,mhx,nbt,mbt)
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341 | eysl=((nhx+nbt)*eysl)/(irsml2(ntlml)-irsml1(1))
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342 | endif
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343 |
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344 | enysol = eysl
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345 |
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346 | return
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347 | end
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348 | ! *********************
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349 | subroutine tessel
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350 | include 'INCL.H'
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351 | character lin*80
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352 |
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353 | ! Skipping comment lines, which begin with '!'
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354 |
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355 | read(20,'(a)') lin
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356 | do while(lin(1:1).eq.'!')
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357 | read (20,'(a)') lin
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358 | end do
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359 |
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360 | ! The first non-comment line is the number of the surface points
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361 |
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362 | read(lin(1:5),'(i5)') npnt
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363 | ! write(*,'(a,i5)') 'the number of points---->',npnt
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364 |
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365 | ! Read the surface points
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366 |
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367 | do i=1,npnt
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368 | read(20,'(3f20.10)') spoint(i,1),spoint(i,2),spoint(i,3)
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369 |
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370 | ! write(31,'(3f20.10)') spoint(i,1),spoint(i,2),spoint(i,3)
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371 | end do
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372 |
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373 | return
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374 |
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375 | end
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376 |
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