1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: opereg,gdtgbl,gdtreg
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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 opereg(nml)
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13 |
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14 | ! .......................................................................
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15 | ! PURPOSE: calculate regul. energy & it's partial derivatives
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16 | ! for molecule 'nml' vs. variables 'iv'
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17 | !
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18 | ! NB: if the unit axis for an internal variable coincides with a
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19 | ! global axis (i.e. for torsion or bond length variation round
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20 | ! or along 'xrfax', respectively, and bd. angle var. round
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21 | ! 'zrfax'): VdW & 14 interaction partners of moving set atoms
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22 | ! should be used for calculation, instead of the mov. sets,
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23 | ! with opposite sign.
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24 | !
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25 | ! Example: By the the way the molecule-fixed system is set up,
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26 | ! changes in Phi_1 affect atomic positions BEFORE the
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27 | ! N-C^alpha bond relatively to the space-fixed system,
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28 | ! not the moving set of Phi_1.
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29 | !
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30 | ! CALLS: gdtgbl, gdtreg
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31 | ! ......................................................................
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32 |
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33 | include 'INCL.H'
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34 | include 'INCP.H'
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35 |
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36 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
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37 | & xfrat(mxat),yfrat(mxat),zfrat(mxat),
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38 |
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39 | & xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
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40 | & xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
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41 |
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42 | logical lnb
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43 |
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44 |
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45 | ntlvr=nvrml(nml)
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46 | if (ntlvr.eq.0) then
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47 | write (*,'(a,i4)')
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48 | & ' opereg> No variables defined in molecule #',nml
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49 | return
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50 | endif
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51 |
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52 | ix2=ixrfpt(2,nml) ! as indicator for situation noted above
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53 |
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54 | ifivr=ivrml1(nml) ! 1st var. &
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55 | ilavr=ifivr+ntlvr-1 ! last var. of 'nml'
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56 |
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57 | ! --------------------------- initializations
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58 | do i=ifivr,ilavr
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59 | gdeyrg(i)=0.d0
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60 | xfvr(i)=0.d0
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61 | yfvr(i)=0.d0
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62 | zfvr(i)=0.d0
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63 | xfrvr(i)=0.d0
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64 | yfrvr(i)=0.d0
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65 | zfrvr(i)=0.d0
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66 | enddo
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67 |
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68 | ii=(nml-1)*6
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69 |
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70 | do i=ii+1,ii+6
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71 | gdeygb(i) = 0.d0
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72 | enddo
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73 |
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74 | x1=rfpt(1,nml) ! r_1
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75 | y1=rfpt(2,nml)
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76 | z1=rfpt(3,nml)
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77 |
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78 | a= gbpr(4,nml) ! alpha
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79 | sa = sin(a)
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80 | ca = cos(a)
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81 |
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82 | xk = yrfax(1,nml) ! axis K
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83 | yk = yrfax(2,nml)
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84 | zk = yrfax(3,nml)
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85 |
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86 | eyrg = 0.d0
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87 |
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88 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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89 |
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90 | j = ixatp(i)
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91 | if (j.gt.0) then
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92 |
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93 | xi = xat(i) ! position of atom in internal model
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94 | yi = yat(i)
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95 | zi = zat(i)
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96 |
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97 | xji = xatp(j) - xi ! x distance between internal model and PDB
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98 | yji = yatp(j) - yi
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99 | zji = zatp(j) - zi
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100 |
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101 | eyrg = eyrg + xji**2 + yji**2 + zji**2 ! The regularization energy is just
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102 | ! the sum over the atom distances
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103 | ! squared.
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104 |
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105 | dx = 2.d0 * xji ! f = - dE/dR_i
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106 | dy = 2.d0 * yji ! The factor of 2 comes from the derivative
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107 | dz = 2.d0 * zji
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108 |
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109 | ! =============================================== global pars.
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110 |
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111 | gdeygb(ii+1) = gdeygb(ii+1) - dx ! d(E_ij) / d(x_i)
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112 | gdeygb(ii+2) = gdeygb(ii+2) - dy ! d(E_ij) / d(y_i)
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113 | gdeygb(ii+3) = gdeygb(ii+3) - dz ! d(E_ij) / d(z_i)
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114 |
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115 | ! -------------------------- r = r_i - r_1
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116 | x = xi - x1
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117 | y = yi - y1
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118 | z = zi - z1
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119 |
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120 | gdeygb(ii+4) = gdeygb(ii+4) +dx*y-dy*x ! d(E_ij) / d(a)
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121 |
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122 | gdeygb(ii+5) = gdeygb(ii+5) +z*(dy*ca-dx*sa)+dz*(x*sa-y*ca) ! d(E_ij) / d(b)
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123 |
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124 | gdeygb(ii+6) = gdeygb(ii+6) +dx*(zk*y-yk*z)+dy*(xk*z-zk*x) ! d(E_ij) / d(g)
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125 | & +dz*(yk*x-xk*y)
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126 |
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127 | ! =============================================== for internal vars.
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128 |
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129 | xfat(i) = dx
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130 | yfat(i) = dy
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131 | zfat(i) = dz
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132 |
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133 | xfrat(i) = dy*zi-dz*yi ! g = f x r
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134 | yfrat(i) = dz*xi-dx*zi !
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135 | zfrat(i) = dx*yi-dy*xi !
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136 |
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137 | else
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138 | xfat(i) = 0.d0
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139 | yfat(i) = 0.d0
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140 | zfat(i) = 0.d0
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141 | xfrat(i) = 0.d0
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142 | yfrat(i) = 0.d0
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143 | zfrat(i) = 0.d0
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144 | endif
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145 |
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146 | enddo ! atoms
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147 |
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148 | if (tesgrd) call gdtgbl(nml)
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149 |
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150 | i1s=imsml1(nml)+nmsml(nml) ! last mov. set of 'nml' + 1
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151 | i1a=iadml1(nml)+nadml(nml) ! last added var. of 'nml' + 1
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152 |
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153 | do io=ilavr,ifivr,-1 ! ______ loop over vars in desc. order
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154 |
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155 | lnb = .false. ! = true, if situation noted above takes place
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156 |
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157 | iv=iorvr(io) ! index,
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158 | it=ityvr(iv) ! type,
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159 | ia=iatvr(iv) ! primary mov. atom,
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160 | ib=iowat(ia) ! "base" of current var.
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161 |
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162 | xb=xat(ib)
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163 | yb=yat(ib)
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164 | zb=zat(ib)
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165 |
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166 | ! ---------------------------------------- axis for var.
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167 |
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168 | if (it.eq.3) then ! torsion
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169 |
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170 | ex= xtoat(ib)
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171 | ey= ytoat(ib)
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172 | ez= ztoat(ib)
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173 |
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174 | if (ib.eq.ix2) lnb = .true.
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175 |
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176 | elseif (it.eq.2) then ! b.angle
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177 |
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178 | ex= xbaat(ia)
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179 | ey= ybaat(ia)
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180 | ez= zbaat(ia)
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181 |
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182 | if (ib.eq.ix2) lnb = .true.
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183 |
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184 | elseif (it.eq.1) then ! b.length
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185 |
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186 | ex=xtoat(ia)
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187 | ey=ytoat(ia)
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188 | ez=ztoat(ia)
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189 |
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190 | if (ia.eq.ix2) lnb = .true.
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191 |
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192 | endif
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193 |
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194 | xfiv=0.0
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195 | yfiv=0.0
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196 | zfiv=0.0
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197 | xfriv=0.0
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198 | yfriv=0.0
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199 | zfriv=0.0
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200 |
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201 | if (.not.lnb) then
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202 |
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203 | i2s=i1s-1 ! last m.s &
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204 | i1s=imsvr1(iv) ! 1st m.s for var. index 'iv'
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205 |
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206 | do ims=i1s,i2s ! __ loop over moving sets
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207 |
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208 | i1=latms1(ims) ! 1st &
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209 | i2=latms2(ims) ! last mov. atom in mov. set 'ims'
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210 |
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211 | do i=i1,i2 ! __ loop over atoms i ===================
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212 |
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213 | xfiv = xfiv + xfat(i) ! f
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214 | yfiv = yfiv + yfat(i) !
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215 | zfiv = zfiv + zfat(i) !
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216 |
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217 | xfriv = xfriv + xfrat(i) ! g
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218 | yfriv = yfriv + yfrat(i) !
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219 | zfriv = zfriv + zfrat(i) !
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220 |
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221 | enddo ! ... atoms i
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222 | enddo ! ... m.s.
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223 |
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224 | i2a=i1a-1 ! last &
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225 | i1a=iadvr1(iv) ! 1st 'added' var. for 'iv'
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226 |
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227 | do iad=i1a,i2a ! loop over add. var.
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228 |
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229 | lad=ladvr(iad)
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230 |
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231 | xfiv = xfiv + xfvr(lad)
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232 | yfiv = yfiv + yfvr(lad)
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233 | zfiv = zfiv + zfvr(lad)
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234 | xfriv = xfriv + xfrvr(lad)
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235 | yfriv = yfriv + yfrvr(lad)
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236 | zfriv = zfriv + zfrvr(lad)
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237 |
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238 | enddo
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239 |
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240 | else
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241 |
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242 | do ivw=ivwat1(ia),ivwat2(ia) ! vdW-domains of 'ia'
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243 | do j=lvwat1(ivw),lvwat2(ivw) ! .. their atoms
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244 |
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245 | xfiv = xfiv - xfat(j)
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246 | yfiv = yfiv - yfat(j)
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247 | zfiv = zfiv - zfat(j)
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248 |
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249 | xfriv = xfriv - xfrat(j)
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250 | yfriv = yfriv - yfrat(j)
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251 | zfriv = zfriv - zfrat(j)
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252 |
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253 | enddo
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254 | enddo
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255 |
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256 | do i14=i14at1(ia),i14at2(ia) ! 1-4 partn. of 'ia'
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257 | j=l14at(i14)
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258 |
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259 | xfiv = xfiv - xfat(j)
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260 | yfiv = yfiv - yfat(j)
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261 | zfiv = zfiv - zfat(j)
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262 |
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263 | xfriv = xfriv - xfrat(j)
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264 | yfriv = yfriv - yfrat(j)
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265 | zfriv = zfriv - zfrat(j)
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266 |
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267 | enddo
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268 |
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269 | endif
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270 |
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271 | xfvr(iv) = xfiv
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272 | yfvr(iv) = yfiv
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273 | zfvr(iv) = zfiv
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274 | xfrvr(iv) = xfriv
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275 | yfrvr(iv) = yfriv
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276 | zfrvr(iv) = zfriv
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277 |
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278 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
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279 |
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280 | gdeyrg(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
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281 | & (ex*yb-ey*xb)*zfiv
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282 | & +ex*xfriv+ey*yfriv+ez*zfriv
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283 |
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284 | elseif (it.eq.1) then ! b.length
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285 |
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286 | gdeyrg(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv)
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287 |
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288 | endif
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289 |
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290 | if (tesgrd) call gdtreg(nml,iv)
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291 |
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292 | enddo ! ... variables in desc. order
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293 |
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294 | return
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295 | end
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296 | ! **************************
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297 | subroutine gdtgbl(nml)
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298 | !
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299 | ! CALLS: bldmol,enyreg
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300 | !
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301 | ! -------------------------- gradtest for 'gbpr'
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302 |
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303 | include 'INCL.H'
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304 |
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305 | parameter (del=1.d-7)
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306 |
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307 |
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308 | ii=(nml-1)*6
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309 |
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310 | do i = 1,6
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311 |
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312 | ! ----------------------------- modify
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313 | pro = gbpr(i,nml)
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314 | gbpr(i,nml) = pro+del
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315 | call bldmol(nml)
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316 |
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317 | gdn = ( enyreg(nml) - eyrg ) / del
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318 |
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319 | write (*,*) ' Gb. var #',(ii+i),': ',gdeygb(ii+i),gdn,
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320 | & abs(gdn-gdeygb(ii+i))
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321 | ! ----------------------------- restore
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322 | gbpr(i,nml) = pro
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323 | call bldmol(nml)
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324 |
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325 | enddo ! pars.
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326 |
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327 | return
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328 | end
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329 | ! *****************************
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330 | subroutine gdtreg(nml,iv)
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331 |
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332 | ! .................................................................
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333 | ! PURPOSE: calculate partial derivative of reg. energy for molecule
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334 | ! 'nml' vs. variable 'iv' NUMERICALLY and compare with
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335 | ! its value obtained analytically
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336 | !
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337 | ! CALLS: setvar, enyreg
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338 | ! .................................................................
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339 |
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340 | include 'INCL.H'
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341 |
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342 | parameter (del=1.d-6)
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343 |
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344 | dimension vlvrx(mxvr)
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345 |
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346 | ! ____________________________ get & save values of variables
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347 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
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348 | it=ityvr(i) ! type
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349 | if (it.eq.3) then ! torsion
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350 | vlvrx(i)=toat(iatvr(i))
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351 | elseif (it.eq.2) then ! b.angle
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352 | vlvrx(i)=baat(iatvr(i))
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353 | elseif (it.eq.1) then ! b.length
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354 | vlvrx(i)=blat(iatvr(i))
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355 | endif
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356 | enddo
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357 |
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358 | ovr=vlvrx(iv)
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359 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
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360 | call setvar(nml,vlvrx)
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361 |
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362 | eynw=enyreg(nml)
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363 |
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364 | gdn=(eynw-eyrg)/del ! numerical derivative
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365 | gda=gdeyrg(iv) ! analytical der.
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366 |
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367 | write (*,'(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
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368 | & abs(gda-gdn),')'
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369 |
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370 | ! _________________________ restore vars
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371 | vlvrx(iv)=ovr
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372 | call setvar(nml,vlvrx)
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373 |
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374 | return
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375 | end
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376 |
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