[bd2278d] | 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: minim,move
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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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[e40e335] | 11 |
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| 12 |
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| 13 | subroutine minim(imin, maxit, eps)
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| 14 |
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[bd2278d] | 15 | ! ......................................................................
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| 16 | ! PURPOSE: Use minimizers
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| 17 | !
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| 18 | ! imin = 1: use Quasi-Newton
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| 19 | ! imin = 2: use Conjugated Gradients
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| 20 | !
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| 21 | ! @param maxit maximum number of iterations
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| 22 | ! @param eps acceptance criterium
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| 23 | !Institute
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| 24 | ! CALLS: difang,energy,gradient, mincjg,minqsn, nursvr
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| 25 | ! ......................................................................
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[e40e335] | 26 |
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| 27 | include 'INCL.H'
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[bd2278d] | 28 | !f2py intent(in) imin
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| 29 | !f2py intent(in) maxit
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| 30 | !f2py intent(in) eps
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[2019dff] | 31 | integer msvmx
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| 32 |
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| 33 | integer imin
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| 34 |
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| 35 | integer maxit
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| 36 |
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| 37 | integer nursvr
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| 38 | double precision energy, difang
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| 39 |
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| 40 | integer ngbvr, msv, i, j, mxop, n6, n3, n, n1, n2, n5, n4
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| 41 | integer ntlvr, nop, nv
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| 42 |
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| 43 | double precision eps, acc, esm, gdey2, gbpro, gdvr, gdrg2, scl
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| 44 | double precision vlvrn, w, vlvro, vr
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| 45 |
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[e40e335] | 46 | parameter (msvmx=mxvr*(mxvr+5)/(2*(2*mxvr+1)),
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[bd2278d] | 47 | & msv = 50 )
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[e40e335] | 48 |
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| 49 | dimension w(mxvr*(mxvr+13)/2)
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| 50 |
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| 51 | dimension vlvrn(mxvr),vlvro(mxvr),gdvr(mxvr),scl(mxvr)
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| 52 |
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[bd2278d] | 53 | ! --------------------------- new
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[e40e335] | 54 | dimension gbpro(6,mxml)
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| 55 |
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| 56 | mxop=maxit
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| 57 | acc=eps
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| 58 |
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| 59 | if (msv.gt.msvmx) then
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| 60 | write (*,'(a,i5)') ' minreg> parameter MSV > ',msvmx
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| 61 | stop
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| 62 | endif
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| 63 |
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[bd2278d] | 64 | ! ----------------------- energy & gradient
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[e40e335] | 65 |
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| 66 | call gradient()
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| 67 |
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| 68 | write(*,'(/,a,/)') ' Energy BEFORE minimization:'
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| 69 |
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| 70 | if (ireg.eq.0) then
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| 71 |
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| 72 | write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4),/)') ' Total: ',
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[bd2278d] | 73 | & eysm,
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| 74 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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| 75 | & ' Variables: ',eyvr,' Solvatation: ',eysl
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[e40e335] | 76 |
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| 77 | else
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| 78 |
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| 79 |
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| 80 | write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4),/)') ' Total: ',
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[bd2278d] | 81 | & wtey*eysm + wtrg*eyrg,
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| 82 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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| 83 | & ' Variables: ',eyvr,' Solvatation: ',eysl,
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| 84 | & ' Regularization: ',eyrg
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[e40e335] | 85 |
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| 86 | endif
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| 87 |
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[bd2278d] | 88 | ! --------------------------------------- variables
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[e40e335] | 89 |
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| 90 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
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| 91 | nv=0
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| 92 |
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| 93 | gdey2=0.d0
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| 94 | gdrg2=0.d0
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| 95 |
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| 96 | do i=1,ntlvr
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| 97 | if (.not.fxvr(i)) then
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| 98 |
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| 99 | nv=nv+1
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| 100 |
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| 101 | vlvrn(nv) = vlvr(i)
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| 102 |
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| 103 | scl(nv) = 1.d0 ! scale grad_i
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| 104 |
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| 105 | if (ireg.eq.0) then
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| 106 | gdvr(nv) = gdeyvr(i)
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| 107 | else
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| 108 | gdvr(nv) = wtey*gdeyvr(i)+wtrg*gdeyrg(i)
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| 109 | gdrg2 = gdrg2+gdeyrg(i)**2
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| 110 | endif
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| 111 |
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| 112 | gdey2=gdey2+gdeyvr(i)**2
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| 113 |
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| 114 | endif
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| 115 |
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| 116 | vlvro(i)=vlvr(i)
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| 117 | enddo
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| 118 |
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| 119 | n=nv
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| 120 |
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| 121 | if (ireg.eq.0) then
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| 122 |
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| 123 | esm=eysm
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| 124 |
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| 125 | else
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| 126 |
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| 127 | ngbvr=0
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| 128 |
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| 129 | do i=1,ntlml
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| 130 | do j=1,6
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| 131 |
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| 132 | n=n+1
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| 133 | ngbvr=ngbvr+1
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| 134 |
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| 135 | vlvrn(n) = gbpr(j,i)
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| 136 | scl(n) = 1.d0 ! Scale
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| 137 |
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| 138 | gbpro(j,i) = gbpr(j,i) ! save
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| 139 |
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| 140 | gdvr(n) = wtrg*gdeygb(ngbvr)
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| 141 |
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| 142 | gdrg2=gdrg2+gdeygb(ngbvr)**2
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| 143 | enddo
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| 144 | enddo
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| 145 |
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[bd2278d] | 146 | ! if (abs(wtrg-1.d0).gt.1.d-4.and.abs(wtey-1.d0).gt.1.d-4) then
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| 147 | ! gdey2 = max(acc,gdey2)
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| 148 | ! gdrg2 = max(acc,gdrg2)
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| 149 | ! wtrg = wtrg * sqrt(gdey2/gdrg2)
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| 150 | ! write(*,*) ' --> Wt_energy = ',wtey,' Wt_regul. = ',wtrg
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| 151 | ! write(*,*) ' '
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| 152 | ! endif
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[e40e335] | 153 |
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| 154 | esm=wtey*eysm+wtrg*eyrg
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| 155 |
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| 156 | endif
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| 157 |
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| 158 |
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| 159 | if (imin.eq.1) then ! Quasi-Newton
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| 160 |
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| 161 | n1=1+(n*(n+1))/2
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| 162 | n2=n1+n
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| 163 | n3=n2+n
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| 164 | n4=n3+n
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| 165 | n5=n4+n
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| 166 | n6=n5+n
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| 167 |
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| 168 | call minqsn(n,mxvr,vlvrn,esm,gdvr,scl,acc,w,w(n1),w(n2),
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[bd2278d] | 169 | & w(n3),w(n4),w(n5),w(n6),mxop,nop)
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[e40e335] | 170 |
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| 171 | elseif (imin.eq.2) then ! Conjugated Gradients
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| 172 |
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| 173 | n1=1+n
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| 174 | n2=n1+n
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| 175 | n3=n2+n
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| 176 | n4=n3+n
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| 177 | n5=n4+n
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| 178 |
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| 179 | call mincjg(n,mxvr,vlvrn,esm,gdvr,acc,w,w(n1),w(n2), ! no 'scl'
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[bd2278d] | 180 | & w(n3),w(n4),w(n5),mxop,nop)
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[e40e335] | 181 |
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| 182 | endif
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| 183 |
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| 184 |
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| 185 | if (nop.lt.mxop) then
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| 186 | write (*,'(a)') ' ---- CONVERGENCE ----'
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| 187 | else
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| 188 | write (*,'(a)') '---- STEP LIMIT ----'
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| 189 | endif
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| 190 |
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| 191 |
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| 192 | write (*,'(/,2a,/)') ' Final energies ',
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[bd2278d] | 193 | & '__________________________________________________'
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[e40e335] | 194 |
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| 195 | eysm = energy()
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| 196 |
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| 197 | if (ireg.eq.0) then
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| 198 |
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| 199 | write (*,'(a,e12.5,/,3(a,e11.4),/,2(a,e11.4))') ' Total: ',eysm,
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[bd2278d] | 200 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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| 201 | & ' Variables: ',eyvr,' Solvatation: ',eysl
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[e40e335] | 202 |
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| 203 | else
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| 204 |
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| 205 | write (*,'(a,e12.5,/,3(a,e11.4),/,3(a,e11.4))') ' Total: ',
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[bd2278d] | 206 | & wtey*eysm + wtrg*eyrg,
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| 207 | & ' Coulomb: ',eyel,' Lennard-Jones: ',eyvw,' HB: ',eyhb,
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| 208 | & ' Variables: ',eyvr,' Solvatation: ',eysl,
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| 209 | & ' Regularization: ',eyrg
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[e40e335] | 210 |
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| 211 | endif
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| 212 |
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| 213 | write (*,'(/,a,/)') ' Variables _________________'
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| 214 |
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| 215 | nv = 0
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| 216 | do i=1,ntlvr !! nvr
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| 217 | if (.not.fxvr(i)) then
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| 218 |
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| 219 | nv=nv+1
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| 220 | vr=vlvrn(nv)
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| 221 | if (abs(vr).gt.pi) vr=vr-sign(pi2,vr)
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| 222 |
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| 223 | write (*,'(1x,a,1x,i4,f8.1,a,f5.1,a)') nmvr(i),nursvr(i),
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[bd2278d] | 224 | & vr*crd,' (',abs(difang(vr,vlvro(i)))*crd,')'
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[e40e335] | 225 |
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| 226 | vlvr(i) = vr
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| 227 | endif
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| 228 | enddo
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| 229 |
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| 230 |
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| 231 | if (ireg.ne.0) then
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| 232 |
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| 233 | write (*,'(/,a,/)') ' Global Variables ___________'
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| 234 |
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| 235 | do i=1,ntlml
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| 236 | write(*,*) ' Molecule #',i,' old new'
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| 237 | do j=1,3
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| 238 | write(*,*) gbpro(j,i),' ',gbpr(j,i)
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| 239 | enddo
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| 240 | do j=4,6
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| 241 | write(*,*) gbpro(j,i)*crd,' ',gbpr(j,i)*crd
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| 242 | enddo
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| 243 | enddo
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| 244 |
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| 245 | endif
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| 246 |
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| 247 | write (*,'(/,2a)') ' Gradient ',
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[bd2278d] | 248 | & '______________________________________________________________'
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[e40e335] | 249 |
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| 250 | write (*,'(8(1x,f8.3))') (gdvr(i),i=1,nv)
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| 251 |
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| 252 | if (ireg.ne.0) then
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| 253 |
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| 254 | write (*,*) ' -------------- global variables ------------'
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| 255 | write (*,'(6(1x,f8.3))') (gdvr(i+nv),i=1,ngbvr)
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| 256 |
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| 257 | endif
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| 258 |
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| 259 | return
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| 260 | end
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[bd2278d] | 261 | ! ********************************************
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[e40e335] | 262 | subroutine move(nop,nvr1,esm,vlvrn,gdvr)
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[bd2278d] | 263 | !
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| 264 | ! CALLS: gradient
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| 265 | !
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[e40e335] | 266 | include 'INCL.H'
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[2019dff] | 267 | integer ngbvr
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[e40e335] | 268 |
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[2019dff] | 269 | integer nop
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| 270 |
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| 271 | integer nvr1
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| 272 |
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| 273 | double precision esm
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| 274 |
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| 275 | double precision vlvrn
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| 276 |
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| 277 | double precision gdvr, gdsmey, gdsmrg
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| 278 |
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| 279 | integer i, ii, j, ntlvr, n
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| 280 |
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[e40e335] | 281 | dimension vlvrn(mxvr),gdvr(mxvr)
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| 282 |
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| 283 |
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[bd2278d] | 284 | ! ------------------------ compile & new variables
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[e40e335] | 285 |
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| 286 | ntlvr=ivrml1(ntlml)+nvrml(ntlml)-1
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| 287 | n=0
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| 288 |
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| 289 | do i=1,ntlvr
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| 290 | if (.not.fxvr(i)) then
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| 291 | n=n+1
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| 292 | vlvr(i)=vlvrn(n)
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| 293 | endif
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| 294 | enddo
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| 295 |
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| 296 | if (ireg.ne.0) then
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| 297 |
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| 298 | ii=0
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| 299 | do i=1,ntlml
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| 300 | do j=1,6 ! global vars.
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| 301 | ii=ii+1
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| 302 | gbpr(j,i)=vlvrn(ii+n)
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| 303 | enddo
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| 304 | enddo
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| 305 |
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| 306 | endif
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| 307 |
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[bd2278d] | 308 | ! -------------------------- new minimz. gradient
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[e40e335] | 309 |
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| 310 | call gradient()
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| 311 |
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| 312 | gdsmey=0.d0
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| 313 | gdsmrg=0.d0
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| 314 |
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| 315 | n=0
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| 316 |
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| 317 | do i=1,ntlvr
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| 318 | if (.not.fxvr(i)) then
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| 319 | n=n+1
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| 320 |
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| 321 | if (ireg.eq.0) then
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| 322 | gdvr(n) = gdeyvr(i)
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| 323 | else
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| 324 | gdvr(n) = wtey*gdeyvr(i) + wtrg*gdeyrg(i)
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| 325 | gdsmrg = gdsmrg + gdeyrg(i)**2
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| 326 | endif
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| 327 |
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| 328 | gdsmey = gdsmey + gdeyvr(i)**2
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| 329 |
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| 330 | endif
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| 331 | enddo
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| 332 |
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| 333 |
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| 334 | if (ireg.eq.0) then
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| 335 |
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| 336 | esm=eysm
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| 337 |
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| 338 | write (*,'(a,i5,a,2(e13.6,a))') ' Step ',nop,': energy ',esm
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[bd2278d] | 339 | & ,' (',gdsmey,' )'
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[e40e335] | 340 |
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| 341 | else
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| 342 |
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| 343 | ii=0
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| 344 | do i=1,ntlml ! global vars.
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| 345 | do j=1,6
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| 346 | n=n+1
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| 347 | ii=ii+1
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| 348 |
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| 349 | gdvr(n) = wtrg*gdeygb(ii)
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| 350 | gdsmrg = gdsmrg+gdeygb(ii)**2
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| 351 |
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| 352 | enddo
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| 353 | enddo
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| 354 |
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| 355 | esm=wtey*eysm+wtrg*eyrg
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| 356 |
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| 357 | write (*,'(a,i5,a,3(e13.6,a))') ' Step ',nop,': energy ',esm
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[bd2278d] | 358 | & ,' (',gdsmey,',',gdsmrg,' )'
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[e40e335] | 359 |
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| 360 | endif
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| 361 |
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| 362 | return
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| 363 | end
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| 364 |
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