1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: mklist,quench
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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 mklist(nml)
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13 |
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14 | ! ......................................................................
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15 | ! PURPOSE: Compile interaction lists ('1-4' according to Scheraga)
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16 | !
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17 | ! CALLS: quench
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18 | ! ......................................................................
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19 | ! TODO: Calculate van-der-Waals regions over all molecules.
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20 | include 'INCL.H'
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21 | integer nml
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22 |
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23 | integer mxh, mx2, l1st1, l1st2, l2nd1, l2nd2, l1i, l2i
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24 | parameter (mxh=50, ! max. # of atom regions
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25 | & mx2=50)
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26 |
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27 | logical ovlp,quench
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28 |
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29 | dimension l1st1(mxh),l1st2(mxh),l2nd1(mxh),l2nd2(mxh)
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30 | & ,l1i(mxbd),l2i(mx2)
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31 |
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32 | integer ia, i, i1s, i2s, ibd, ib, ifivr, ifiat, ilaat, im, ilavr,
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33 | & iob, io, ioiob, iow, it, is, iv, jbd, j, n1i, n14, n1st,
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34 | & n2nd, n2i, ntlms, nvw
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35 |
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36 | ! _______________________ indices of 1st vdw-region/14-partner for 'nml'
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37 | if (nml.eq.1) then
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38 | ivwml1(1)=1
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39 | i14ml1(1)=1
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40 | else
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41 | ivwml1(nml)=ivwml1(nml-1)+nvwml(nml-1)
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42 | i14ml1(nml)=i14ml1(nml-1)+n14ml(nml-1)
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43 | endif
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44 |
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45 | ntlms=nmsml(nml)
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46 | if (ntlms.eq.0) then
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47 | write (logString, '(a,i4)')
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48 | & ' mklist> No mov. sets defined in molecule #',nml
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49 | nvwml(nml)=0
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50 | n14ml(nml)=0
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51 | return
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52 | endif
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53 |
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54 | nvw=ivwml1(nml)-1 ! # of vdw-regions we have so far
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55 | n14=i14ml1(nml)-1 ! # of 14-partners -"-
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56 | ! First atom in molecule
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57 | ifiat=iatrs1(irsml1(nml))
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58 | ! Last atom in molecule
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59 | ilaat=iatrs2(irsml2(nml))
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60 | ! First variable in molecule
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61 | ifivr=ivrml1(nml)
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62 | ! Last variable in molecule
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63 | ilavr=ifivr+nvrml(nml)-1
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64 | ! ____________________________ initialize: 1st vdw-region & 14-partner per atom
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65 | do i=ifiat,ilaat
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66 | ivwat1(i)=0 !!! for some atoms ...
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67 | i14at1(i)=0 !!! ... remains = 0
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68 | enddo
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69 | n1st=1 ! initialize 1ST list of interact. partners:
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70 | l1st1(1)=ifiat ! one region including ALL atoms
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71 | l1st2(1)=ilaat ! of molecule 'nml'
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72 |
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73 | i1s=imsml1(nml)+ntlms ! 1st mov.set of molecule 'nml+1'
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74 |
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75 | do io=ilavr,ifivr,-1 ! ====== from last -> first variable in 'nml'
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76 | iv=iorvr(io) ! ====== according to 'descendent' order
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77 | it=ityvr(iv) ! type of var.
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78 | i2s=i1s-1
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79 | i1s=imsvr1(iv)
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80 | if ((i2s-i1s+1).gt.0) then
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81 |
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82 | ! ____________ exclude mov.sets of var. 'iv' from 1ST list of interact.partn.
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83 | do is=i1s,i2s
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84 | ovlp=quench(latms1(is),latms2(is),n1st,mxh,l1st1,l1st2)
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85 | enddo
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86 | ! _______________________________ intitialize 2ND list with current 1ST list
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87 | do i=1,n1st
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88 | l2nd1(i)=l1st1(i)
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89 | l2nd2(i)=l1st2(i)
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90 | enddo
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91 | n2nd=n1st
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92 | ! _________________________________ exclude 'ib' of var. 'iv' from 2ND list
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93 | ib=iowat(iatvr(iv))
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94 | ovlp=quench(ib,ib,n2nd,mxh,l2nd1,l2nd2)
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95 |
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96 | ovlp=.false.
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97 | iob=iowat(ib)
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98 | n2i=0
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99 | if (iob.gt.0) then ! 'iob' exists
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100 | ovlp=quench(iob,iob,n2nd,mxh,l2nd1,l2nd2) ! & in 2ND list
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101 |
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102 | ! _____ atoms branching from 'iob': into GENERAL list of 1-4 partners
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103 | do i=1,nbdat(iob)
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104 | ibd=ibdat(i,iob)
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105 | if (ibd.ne.ib.and.iowat(ibd).eq.iob.and.
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106 | & quench(ibd,ibd,n2nd,mxh,l2nd1,l2nd2) ) then
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107 | n2i=n2i+1
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108 | if (n2i.gt.mx2) then
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109 | write(logString, '(a,i3,2a)') ' mklist> Molecule # ',
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110 | & nml,
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111 | & ': too many atoms bound to ',nmat(iob)
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112 | stop
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113 | endif
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114 | l2i(n2i)=ibd
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115 | endif
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116 | enddo ! ... branches of 'iob'
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117 | ! ____________________________ check for further '1-4' partners
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118 | ! connected to branches 'l2i'
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119 | do i=1,n2i
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120 | ia=l2i(i)
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121 | im=ixmsat(ia)
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122 | if (im.gt.0) then
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123 | do j=latms1(im),latms2(im)
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124 | if (ia.ne.j.and.
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125 | & quench(j,j,n2nd,mxh,l2nd1,l2nd2) ) then
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126 | n2i=n2i+1
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127 | if (n2i.gt.mx2) then
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128 | write (logString, '(a,i3,a)')
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129 | & ' mklist> Molecule # '
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130 | & ,nml,': too many atoms in list L2I'
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131 | stop
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132 | endif
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133 | l2i(n2i)=j
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134 | endif
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135 | enddo
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136 | endif
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137 | enddo
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138 |
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139 | ! ____ If 'iow(iob)' exists and in 2ND list: into GENERAL list of 1-4 partners
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140 | ioiob=iowat(iob) ! existence of iow( iow(base) )
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141 | if (ioiob.gt.0) then
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142 | if( quench(ioiob,ioiob,n2nd,mxh,l2nd1,l2nd2) ) then
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143 | n2i=n2i+1
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144 | if (n2i.gt.mx2) then
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145 | write (logString, '(a,i3,2a)') ' mklist> Molecule # '
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146 | & ,nml,': too many atoms bound to ',nmat(iob)
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147 | stop
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148 | endif
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149 | l2i(n2i)=ioiob
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150 | endif
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151 | else
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152 | ioiob=-10
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153 | endif
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154 |
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155 | else
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156 | iob=-10
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157 | ioiob=-10
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158 | endif
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159 |
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160 | ! ______ Atoms bound to 'ib' & in 2ND list(=are NOT in m.s of 'iv'):
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161 | ! exclude from 2ND list & put in list 'l1i'
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162 | n1i=0
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163 | do i=1,nbdat(ib)
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164 | ibd=ibdat(i,ib)
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165 | if (iowat(ibd).eq.ib.and.
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166 | & quench(ibd,ibd,n2nd,mxh,l2nd1,l2nd2) ) then
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167 | n1i=n1i+1
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168 | if (n1i.gt.mxbd) then
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169 | write (logString, '(a,i3,2a)') ' mklist> Molecule # ',
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170 | & nml,
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171 | & ': too many atoms bound to ',nmat(ib)
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172 | stop
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173 | endif
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174 | l1i(n1i)=ibd
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175 | ! _______ add atoms branching from 'l1i'-atoms to GENERAL list 1-4 partners
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176 | do j=1,nbdat(ibd)
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177 | jbd=ibdat(j,ibd)
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178 | if (iowat(jbd).eq.ibd.and.
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179 | & quench(jbd,jbd,n2nd,mxh,l2nd1,l2nd2) ) then
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180 | n2i=n2i+1
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181 | if (n2i.gt.mx2) then
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182 | write (logString, '(a,i3,2a)')
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183 | & ' mklist> Molecule # ',nml,
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184 | & ': too many atoms bound to branches of ',nmat(ib)
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185 | stop
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186 | endif
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187 | l2i(n2i)=jbd
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188 | endif
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189 | enddo
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190 | endif
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191 | enddo
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192 | ! _____________________________ check for further '1-4' partners
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193 | ! belonging to moving set of base 'ib'
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194 | im=ixmsat(ib)
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195 | if (im.gt.0) then
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196 | do i=latms1(im),latms2(im)
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197 | if (quench(i,i,n2nd,mxh,l2nd1,l2nd2) ) then
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198 | n2i=n2i+1
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199 | if (n2i.gt.mx2) then
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200 | write (logString, '(a,i3,a)') ' mklist> Molecule # ',
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201 | & nml,
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202 | & ': too many atoms n list L2I '
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203 | stop
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204 | endif
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205 | l2i(n2i)=i
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206 | endif
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207 | enddo
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208 | endif
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209 |
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210 | do is=i1s,i2s
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211 | do i=latms1(is),latms2(is) ! ============= atoms in m.s of 'iv'
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212 | ! ________________________________________ Current 2ND list -> VdW-interact.
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213 | if ((nvw+n2nd).gt.mxvw) then
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214 | write (logString, '(a,i4,a,i5)') ' mklist> Molecule # ',
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215 | & nml,
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216 | & ': Number of vdw-domains > ',mxvw
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217 | stop
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218 | endif
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219 | ivwat1(i)=nvw+1 ! first and last vdW-domain ..
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220 | ivwat2(i)=nvw+n2nd ! .. per atom
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221 | do j=1,n2nd
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222 | nvw=nvw+1
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223 | ixatvw(nvw)=i
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224 | lvwat1(nvw)=l2nd1(j)
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225 | lvwat2(nvw)=l2nd2(j)
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226 | enddo ! ... vdW-domains
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227 | ! _________________________________________ General list of 1-4 partners
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228 | if ((n14+n2i).gt.mx14) goto 1
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229 | i14at1(i)=n14+1
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230 | do j=1,n2i
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231 | n14=n14+1
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232 | ixat14(n14)=i
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233 | l14at(n14)=l2i(j)
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234 | enddo
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235 | ! __________________________________ Special cases of 1-4 interactions
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236 | ! (list l1i, atoms iob,ib)
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237 | iow=iowat(i)
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238 | if (iow.ne.ib) then
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239 | if ((n14+n1i).gt.mx14) goto 1
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240 | do j=1,n1i ! _____ branches of 'ib' NOT in m.s
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241 | n14=n14+1
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242 | ixat14(n14)=i
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243 | l14at(n14)=l1i(j)
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244 | enddo
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245 | if (ovlp.and.(it.eq.1.or.it.eq.2)) then ! _____ iob:
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246 | n14=n14+1 ! b.lengths/angles
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247 | if (n14.gt.mx14) goto 1
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248 | ixat14(n14)=i
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249 | l14at(n14)=iob
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250 | endif
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251 | if (iowat(iow).ne.ib.and.it.eq.1) then ! ___ ib:
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252 | n14=n14+1 ! b.length
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253 | if (n14.gt.mx14) goto 1
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254 | ixat14(n14)=i
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255 | l14at(n14)=ib
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256 | endif
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257 | endif ! ... spec. case
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258 | i14at2(i)=n14
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259 | enddo ! ... atoms for moving set 'is'
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260 | enddo ! ... m.s for var. 'iv'
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261 |
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262 | endif ! if there are moving sets
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263 | enddo ! ... variables
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264 |
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265 | nvwml(nml)=nvw-ivwml1(nml)+1
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266 | n14ml(nml)=n14-i14ml1(nml)+1
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267 | ! _________________________________ some cleaning up
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268 | do i=ifiat,ilaat
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269 | if (ivwat1(i).le.0) then
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270 | ivwat1(i)=1
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271 | ivwat2(i)=0
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272 | endif
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273 | if (i14at1(i).le.0) then
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274 | i14at1(i)=1
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275 | i14at2(i)=0
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276 | endif
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277 | enddo
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278 |
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279 | ! ____________________________________________ Summary
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280 | ! do i=ifiat,ilaat
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281 | ! write (logString, '(3a,i5,a)') ' ######## atom ',nmat(i),'(',i,')'
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282 | ! iv1=ivwat1(i)
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283 | ! iv2=ivwat2(i)
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284 | ! if (iv1.le.iv2) then
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285 | ! write (logString, '(a)') ' ---> vdW :'
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286 | ! do j=iv1,iv2
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287 | ! write (logString, '(i5,a,i5)') lvwat1(j),'-',lvwat2(j)
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288 | ! enddo
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289 | ! endif
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290 | ! i41=i14at1(i)
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291 | ! i42=i14at2(i)
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292 | ! if (i41.le.i42) then
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293 | ! write (logString, '(a)') ' ---> 1-4 :'
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294 | ! write (logString, '(10i5)') (l14at(j),j=i41,i42)
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295 | ! endif
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296 | ! enddo
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297 |
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298 | return
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299 |
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300 | 1 write (logString, '(a,i4,a,i5)') ' mklist> Molecule # ',nml,
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301 | & ': Number of 1-4 interactions > ',mx14
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302 | stop
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303 | end
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304 | ! *********************************************
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305 | logical function quench(i1,i2,n,mx,l1,l2)
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306 |
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307 | ! ....................................................
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308 | ! PURPOSE: Correct size/number (n) of index ranges
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309 | ! given by lists 'l1' & 'l2' in order to
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310 | ! EXCLUDE overlaps with range 'i1-i2'
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311 | !
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312 | ! quench = true, if any overlap was obtained
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313 | !
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314 | ! CALLS: none
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315 | !
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316 | ! ....................................................
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317 |
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318 | implicit none
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319 | integer mx, j, n, j1, l1, j2, l2, i1, i2, ja, k
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320 | character(255) logString
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321 | dimension l1(mx),l2(mx)
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322 |
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323 | quench=.false. ! initialize
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324 |
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325 | j=1
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326 | do while (j.le.n) ! while there are sets
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327 | j1=l1(j)
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328 | j2=l2(j)
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329 |
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330 | if (i1.le.j2.and.i2.ge.j1) then ! Overlap
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331 | quench=.true.
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332 |
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333 | ja=0
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334 | if (i1.gt.j1) then
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335 | ja=1
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336 | l2(j)=i1-1
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337 | endif
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338 | if (i2.lt.j2) then
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339 | if (ja.gt.0) then ! +1 set
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340 | n=n+1
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341 | if (n.gt.mx) then
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342 | write (logString, '(a)') ' quench> too many sets'
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343 | stop
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344 | endif
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345 | do k=n,j+2,-1 ! shift sets
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346 | l1(k)=l1(k-1)
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347 | l2(k)=l2(k-1)
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348 | enddo
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349 | l2(j+1)=j2
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350 | endif
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351 | l1(j+ja)=i2+1
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352 | ja=ja+1
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353 | endif
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354 |
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355 | if (ja.eq.0) then ! -1 set
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356 | n=n-1
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357 | do k=j,n
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358 | l1(k)=l1(k+1)
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359 | l2(k)=l2(k+1)
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360 | enddo
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361 | else
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362 | j=j+ja
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363 | endif
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364 |
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365 | else ! No overlap
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366 | j=j+1
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367 | endif
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368 |
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369 | enddo ! ... sets
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370 |
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371 | return
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372 | end
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373 |
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