| 1 | !**************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: setmvs,fndbrn
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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 | subroutine setmvs(nml)
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| 14 |
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| 15 | ! ......................................................................
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| 16 | ! PURPOSE: 1. ORDER variables according to rules:
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| 17 | ! variables with same base: 1st comes TORSION (can be only
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| 18 | ! one with this base, since PHASE a. assumed to be FIXED),
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| 19 | ! after this, for atoms branching from this base:
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| 20 | ! for a b.angle & b.length with common primary moving
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| 21 | ! atom=branch atom - b.angle comes 1st
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| 22 | !
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| 23 | ! iorvr(i), i=i_fivr_ml,i_lavr_ml -> indices of ordered var.
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| 24 | !
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| 25 | ! 2. define NON-OVERLAPPING moving sets of atoms in molecule
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| 26 | ! 'nml' related to local variables
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| 27 | !
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| 28 | ! nmsml(i_ml) - number of moving sets per molecule
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| 29 | ! imsvr1(i_vr),imsvr2() - indices of 1st/last m.s for var. 'i_vr'
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| 30 | ! in 'latms1' & 'latms2'
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| 31 | ! latms1(i_ms),latms2() - range of atoms of i-th m.s
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| 32 | !
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| 33 | ! 3. define indices of next-following variables for each var.,
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| 34 | ! which complete its physical moving set ('added' variables)
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| 35 | !
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| 36 | ! nadml(i_ml) - number of 'added' var.s per molecule
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| 37 | ! iadvr1(i_vr),iadvr2() - indices of 1st/last 'added' var. for
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| 38 | ! var. 'i_vr' in 'ladvr'
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| 39 | ! ladvr() - indices of 'added' variables
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| 40 | !
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| 41 | ! 4. define index of corresponding variable for each atom
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| 42 | !
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| 43 | ! ! routine must be called successively for molecules 1 -> ntlml
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| 44 | !
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| 45 | ! CALLS: fndbrn, nursvr
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| 46 | ! ......................................................................
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| 47 |
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| 48 | include 'INCL.H'
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| 49 | ! ID of molecule
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| 50 | integer nml
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| 51 |
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| 52 | integer nursvr
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| 53 |
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| 54 | logical bb
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| 55 | integer mxh, lvw1h, lvw2h, l1h, l2h
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| 56 | parameter (mxh=10)
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| 57 | dimension lvw1h(mxh),lvw2h(mxh),l1h(mxh),l2h(mxh)
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| 58 |
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| 59 | integer ifivr, i, i1, ia, ib, ic, ifirs, ifiat, ko, ilaat, ii,
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| 60 | & ilars, ilavr, io, ir, irg1, is, it, iv, j, k, j1, jns,
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| 61 | & j2, j1s, ja, jb, jv, jo, l, i2, irg2, n, nad, nms,
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| 62 | & ntlvr
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| 63 |
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| 64 | ntlvr=nvrml(nml)
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| 65 |
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| 66 | if (nml.eq.1) then
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| 67 | imsml1(1)=1
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| 68 | nms=0
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| 69 | iadml1(1)=1
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| 70 | nad=0
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| 71 | else
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| 72 | imsml1(nml)=imsml1(nml-1)+nmsml(nml-1)
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| 73 | nms=imsml1(nml)-1
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| 74 | iadml1(nml)=iadml1(nml-1)+nadml(nml-1)
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| 75 | nad=iadml1(nml)-1
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| 76 | endif
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| 77 |
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| 78 | if (ntlvr.eq.0) then
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| 79 | write (*,'(a,i4)')
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| 80 | & ' setmvs> No variables defined in molecule #',nml
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| 81 | nmsml(nml)=0
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| 82 | nadml(nml)=0
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| 83 | return
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| 84 | endif
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| 85 | ! _________________ Take index of primary atom for each variable
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| 86 | ! (i.e. index of atom moved by variable) to
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| 87 | ! sort variables, handling variables with same base:
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| 88 | ! modify indices to obtain appropriate order
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| 89 |
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| 90 | ifirs=irsml1(nml)
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| 91 | ilars=irsml2(nml)
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| 92 |
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| 93 | ifivr=ivrml1(nml)
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| 94 | ilavr=ifivr+ntlvr-1
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| 95 | ifiat=iatrs1(ifirs)
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| 96 | ilaat=iatrs2(ilars)
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| 97 |
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| 98 | do n=ifirs,ilars ! ______________________ Residues
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| 99 | ib=ivrrs1(n)
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| 100 | do i=ib,ib+nvrrs(n)-1 ! _________________ Variables
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| 101 | ia=iatvr(i)
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| 102 | io=iowat(ia) ! ('ia' cannot be 1st atom of 'nml')
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| 103 | it=ityvr(i)
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| 104 | if (it.eq.3) then ! torsion
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| 105 | do j=1,nbdat(io)
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| 106 | ii=ibdat(j,io)
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| 107 | if (iowat(ii).eq.io) ia=min(ia,ii)
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| 108 | enddo
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| 109 | iadvr1(i)=ia*10
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| 110 | elseif (it.eq.2) then ! bond angle
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| 111 | iadvr1(i)=ia*10+1
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| 112 | elseif (it.eq.1) then ! bond length
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| 113 | iadvr1(i)=ia*10+2
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| 114 | endif
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| 115 | iorvr(i)=i ! (initialize for sorting)
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| 116 | enddo ! ... Variables
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| 117 | enddo ! ... Residues
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| 118 | ! ___________________________________ Sort variables in ascending order
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| 119 | ! (i.e. from start of molecule/base of branches)
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| 120 | ! array 'iorvr' gives indices of (1st,2nd, ... ,n-th) variables;
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| 121 | ! as can be found in arrays for variables (example: ityvr(iorvr())
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| 122 | k=ilavr
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| 123 | l=ifivr+ntlvr/2
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| 124 | ii=ifivr-1
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| 125 | 1 if (l.gt.ifivr) then
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| 126 | l=l-1
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| 127 | io=iorvr(l)
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| 128 | n=iadvr1(io)
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| 129 | else
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| 130 | io=iorvr(k)
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| 131 | n=iadvr1(io)
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| 132 | iorvr(k)=iorvr(ifivr)
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| 133 | k=k-1
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| 134 | if (k.eq.ifivr) then
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| 135 | iorvr(k)=io
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| 136 | goto 2
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| 137 | endif
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| 138 | endif
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| 139 | i=l
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| 140 | j=l+l-ii
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| 141 | do while (j.le.k)
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| 142 | ! if (j.lt.k.and.iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) j=j+1
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| 143 | if (j.lt.k) then
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| 144 | if (iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) then
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| 145 | j = j + 1
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| 146 | end if
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| 147 | end if
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| 148 | if (n.lt.iadvr1(iorvr(j))) then
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| 149 | iorvr(i)=iorvr(j)
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| 150 | i=j
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| 151 | j=j+j-ii
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| 152 | else
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| 153 | j=k+1
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| 154 | endif
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| 155 | enddo
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| 156 | iorvr(i)=io
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| 157 | goto 1
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| 158 | ! ______________________________ Find non-overlapping ranges of atoms (moving
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| 159 | ! sets) for each variable
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| 160 | 2 nms=imsml1(nml)-1
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| 161 |
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| 162 | do io=ifivr,ilavr ! _____ Loop over variables in 'ascendent' order
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| 163 | iv=iorvr(io)
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| 164 | ir=nursvr(iv) ! residue for variable 'iv'
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| 165 | ia=iatvr(iv) ! primary mov. atom
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| 166 | ib=iowat(ia) ! base
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| 167 | ! __________________________ First, determine complete mov. set for 'iv'
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| 168 | it=ityvr(iv)
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| 169 | if (it.eq.3) then ! torsion
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| 170 | i1=0
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| 171 | do i=1,nbdat(ib)
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| 172 | j=ibdat(i,ib)
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| 173 | if (iowat(j).eq.ib) then ! excl. ring
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| 174 | call fndbrn(nml,ir,j,k,irg1,irg2,bb)
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| 175 | if (bb) k=ilaat
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| 176 | if (i1.ne.0) then ! combine ranges
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| 177 | if (j.gt.(i2+1).or.k.lt.(i1-1)) then
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| 178 | write (*,'(3a,/,2a,i4,a,i3)')
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| 179 | & ' setmvs> Cannot combine disjunct ranges of atom',
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| 180 | & ' indices for torsion ',nmvr(iv),' in residue ',
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| 181 | & seq(ir),ir,' of molecule # ',nml
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| 182 | stop
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| 183 | else
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| 184 | if (j.lt.i1) i1=j
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| 185 | if (k.gt.i2) i2=k
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| 186 | endif
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| 187 | else
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| 188 | i1=j
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| 189 | i2=k
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| 190 | endif
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| 191 | endif
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| 192 | enddo
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| 193 | elseif (it.eq.2.or.it.eq.1) then ! b. angle, b. length
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| 194 | i1=ia
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| 195 | call fndbrn(nml,ir,i1,i2,irg1,irg2,bb)
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| 196 | if (bb) i2=ilaat
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| 197 | endif
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| 198 |
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| 199 | if ((nms+1).gt.mxms) then
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| 200 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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| 201 | & ': Number of moving sets > ',mxms
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| 202 | stop
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| 203 | endif
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| 204 |
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| 205 | imsvr1(iv)=nms+1 ! index of 1st
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| 206 | imsvr2(iv)=nms+1 ! & last m.s for var. 'iv'
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| 207 |
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| 208 | ! ______________ Next, exclude overlaps between mov. set for 'iv' and the
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| 209 | ! m.s. for 'previous' variables by reducing/splitting those
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| 210 |
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| 211 | do jo=ifivr,io-1 ! prev. variables ...
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| 212 | jv=iorvr(jo)
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| 213 |
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| 214 | j1s=imsvr1(jv) ! index of 1st m.s. for 'jv'
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| 215 | jns=imsvr2(jv)-j1s+1 ! # of m.s. for 'jv'
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| 216 |
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| 217 | j=j1s
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| 218 | do while (j.lt.(j1s+jns)) ! while there are m.s. for 'jv'
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| 219 | j1=latms1(j) ! 1st &
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| 220 | j2=latms2(j) ! last atom of m.s. 'j'
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| 221 | if (i1.le.j2.and.i2.ge.j1) then ! Overlap
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| 222 | ja=0
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| 223 | if (i1.gt.j1) then
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| 224 | if (i2.gt.j2) goto 6
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| 225 | ja=1
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| 226 | latms2(j)=i1-1
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| 227 | endif
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| 228 | if (i2.lt.j2) then
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| 229 | if (i1.lt.j1) goto 6
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| 230 | if (ja.gt.0) then ! +1 moving set
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| 231 | nms=nms+1
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| 232 | if (nms.gt.mxms) then
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| 233 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',
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| 234 | & nml,': Number of moving sets > ',mxms
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| 235 | stop
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| 236 | endif
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| 237 | jns=jns+1
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| 238 | do k=nms,j+2,-1 ! shift ranges of m.s.
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| 239 | latms1(k)=latms1(k-1)
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| 240 | latms2(k)=latms2(k-1)
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| 241 | enddo
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| 242 | do ko=jo+1,io
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| 243 | k=iorvr(ko)
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| 244 | imsvr1(k)=imsvr1(k)+1
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| 245 | imsvr2(k)=imsvr2(k)+1
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| 246 | enddo
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| 247 | latms2(j+1)=j2
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| 248 | endif
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| 249 | latms1(j+ja)=i2+1
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| 250 | ja=ja+1
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| 251 | endif
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| 252 | if (ja.eq.0) then ! -1 moving set
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| 253 | nms=nms-1
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| 254 | jns=jns-1
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| 255 | do k=j,nms
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| 256 | latms1(k)=latms1(k+1)
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| 257 | latms2(k)=latms2(k+1)
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| 258 | enddo
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| 259 | do ko=jo+1,io
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| 260 | k=iorvr(ko)
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| 261 | imsvr1(k)=imsvr1(k)-1
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| 262 | imsvr2(k)=imsvr2(k)-1
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| 263 | enddo
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| 264 | else
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| 265 | j=j+ja
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| 266 | endif
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| 267 | else ! No overlap
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| 268 | j=j+1
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| 269 | endif
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| 270 | enddo ! mov. sets for 'jv'
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| 271 | imsvr2(jv)=j1s+jns-1
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| 272 |
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| 273 | enddo ! prev. variables
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| 274 | ! _______________________________ Finally, add moving set for 'iv'
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| 275 | nms=nms+1
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| 276 | latms1(nms)=i1
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| 277 | latms2(nms)=i2
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| 278 | enddo ! variables
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| 279 | nmsml(nml)=nms-imsml1(nml)+1
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| 280 | ! _____________________________ Determine index of moving set for each atom
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| 281 | do ia=ifiat,ilaat
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| 282 | ixmsat(ia)=0
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| 283 | enddo
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| 284 | do is=imsml1(nml),nms
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| 285 | do ia=latms1(is),latms2(is)
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| 286 | ixmsat(ia)=is
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| 287 | enddo
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| 288 | enddo
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| 289 | ! _____________________________ Determine indices of variables which moving
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| 290 | ! set sets have to be added (=are related) to
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| 291 | ! those of a given variable
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| 292 |
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| 293 | i=iorvr(ifivr) ! initialize index of CURRENT var.
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| 294 | ii=imsvr1(i) ! -"- index of its 1st m.s
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| 295 |
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| 296 | do io=ifivr,ilavr-1 ! ________ loop over variables
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| 297 |
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| 298 | ic=i ! save index of CURRENT var.
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| 299 | ia=iatvr(i) ! ist primar.mv.atom
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| 300 | ib=iowat(ia) ! its base
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| 301 | it=ityvr(i) ! its type
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| 302 | is=ii ! index of its 1st m.s
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| 303 |
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| 304 | n=nad+1
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| 305 | iadvr1(i)=n ! # of its 1st 'added' var.
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| 306 |
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| 307 | i=iorvr(io+1) ! index of next-in-order var.
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| 308 | ii=imsvr1(i) ! index of its 1st m.s
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| 309 |
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| 310 | do jo=io+1,ilavr ! ______ over following-in-order var.
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| 311 | j=iorvr(jo) ! index of var.
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| 312 | ja=iatvr(j) ! its prim.mv.at
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| 313 | jb=iowat(ja) ! its base
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| 314 |
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| 315 | ! _______________ current var. is torsion & shares base with var. 'j'
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| 316 | if (it.eq.3.and.jb.eq.ib) then
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| 317 | do k=n,nad ! ? has this branch been registered before ?
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| 318 | if (iatvr(ladvr(k)).eq.ja) goto 3
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| 319 | enddo
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| 320 | nad=nad+1
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| 321 | if (nad.gt.mxvr) then
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| 322 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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| 323 | & ': Number of added variables > ',mxvr
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| 324 | stop
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| 325 | endif
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| 326 | ladvr(nad)=j ! save index of 'added' variable
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| 327 | endif
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| 328 |
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| 329 | 3 if (is.lt.ii) then ! _____ current var. has any m.s:
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| 330 | do k=is,ii-1 ! ? base of var. 'j' within m.s ?
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| 331 | if (latms1(k).le.jb.and.jb.le.latms2(k)) then
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| 332 | do l=n,nad
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| 333 | if (iatvr(ladvr(l)).eq.ja) goto 4
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| 334 | enddo
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| 335 | nad=nad+1
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| 336 | if (nad.gt.mxvr) then
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| 337 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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| 338 | & ': Number of added variables > ',mxvr
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| 339 | stop
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| 340 | endif
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| 341 | ladvr(nad)=j
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| 342 | endif
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| 343 | 4 enddo
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| 344 | else ! _____ current var. has no m.s:
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| 345 | if (ja.eq.ia) then ! ? share prim.mv.at with var. 'j' ?
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| 346 | do k=n,nad
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| 347 | if (iatvr(ladvr(k)).eq.ja) goto 5
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| 348 | enddo
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| 349 | nad=nad+1
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| 350 | if (nad.gt.mxvr) then
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| 351 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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| 352 | & ': Number of added variables > ',mxvr
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| 353 | stop
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| 354 | endif
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| 355 | ladvr(nad)=j
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| 356 | endif
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| 357 | endif
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| 358 | 5 enddo ! ... following-in-order variables
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| 359 | iadvr2(ic)=nad ! last 'added' var. for current var.
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| 360 | enddo ! ... variables
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| 361 |
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| 362 | iadvr1(i)=nad+1 ! don't forget last variable
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| 363 | iadvr2(i)=nad
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| 364 |
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| 365 | nadml(nml)=nad-iadml1(nml)+1
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| 366 | ! _____________________________________ Summary
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| 367 | ! do io=ilavr,ifivr,-1
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| 368 | ! iv=iorvr(io)
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| 369 | ! ib=iowat(iatvr(iv))
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| 370 | ! i1s=imsvr1(iv)
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| 371 | ! i2s=imsvr2(iv)
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| 372 | ! if (i1s.le.i2s) then
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| 373 | ! do i=i1s,i2s
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| 374 | ! i1=latms1(i)
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| 375 | ! i2=latms2(i)
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| 376 | ! if (i.eq.i1s) then
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| 377 | ! write (*,'(a,i3,7a,i4,3a,i4,a)') 'res # ',nursvr(iv),
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| 378 | ! # ' var: ',nmvr(iv),' base:',nmat(ib),' atoms= ',
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| 379 | ! # nmat(i1),'(',i1,') - ',nmat(i2),'(',i2,')'
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| 380 | ! else
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| 381 | ! write (*,'(39x,2a,i4,3a,i4,a)')
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| 382 | ! # nmat(i1),'(',i1,') - ',nmat(i2),'(',i2,')'
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| 383 | ! endif
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| 384 | ! enddo
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| 385 | ! else
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| 386 | ! write (*,'(a,i3,5a)') 'res # ',nursvr(iv),
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| 387 | ! # ' var: ',nmvr(iv),' base:',nmat(ib),' No atoms'
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| 388 | ! endif
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| 389 | ! i1a=iadvr1(iv)
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| 390 | ! i2a=iadvr2(iv)
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| 391 | ! if (i1a.le.i2a) then
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| 392 | ! write (*,'(a,30(1x,a))') ' Depending variables:',
|
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| 393 | ! # (nmvr(ladvr(i)),i=i1a,i2a)
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| 394 | ! else
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| 395 | ! write (*,'(a)') ' No dep. variables'
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| 396 | ! endif
|
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| 397 | ! enddo
|
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| 398 | ! _____________________________________ Summary - End
|
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| 399 |
|
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| 400 | return
|
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| 401 |
|
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| 402 | 6 write (*,'(a,i4,/,2(a,i5),a)')
|
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| 403 | & ' setmvs> Error in atom numbering of molecule # ',nml,
|
|---|
| 404 | & ': atom ranges for variables # ',iv,' and # ',jv,
|
|---|
| 405 | & ' overlap only PARTLY'
|
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| 406 | stop
|
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| 407 |
|
|---|
| 408 | end
|
|---|
| 409 | ! *******************************************************
|
|---|
| 410 | subroutine fndbrn(nml,nrs,ifirg,ilarg,irg1,irg2,bb)
|
|---|
| 411 |
|
|---|
| 412 | ! .........................................................
|
|---|
| 413 | ! PURPOSE: determine range [ifirg,ilarg] of atom indices
|
|---|
| 414 | ! for branch starting from atom 'ifirg' of residue
|
|---|
| 415 | ! 'nrs' in molecule 'nml'
|
|---|
| 416 | ! OUTPUT: BB - .t. if 'ifirg' is a backbone atom
|
|---|
| 417 | ! IRG1 & IRG2 - atom indices of ring-closing bond,
|
|---|
| 418 | ! if 'ifirg' is INSIDE a ring, but NOT
|
|---|
| 419 | ! its 1st atom ( in 'multiple' rings
|
|---|
| 420 | ! only LAST closing bond is given !)
|
|---|
| 421 | !
|
|---|
| 422 | ! CALLS: none
|
|---|
| 423 | !
|
|---|
| 424 | ! .........................................................
|
|---|
| 425 |
|
|---|
| 426 | include 'INCL.H'
|
|---|
| 427 |
|
|---|
| 428 | integer nml, nrs, ifirg, ilarg, irg1, irg2
|
|---|
| 429 |
|
|---|
| 430 | logical bb
|
|---|
| 431 | integer ibd
|
|---|
| 432 | dimension ibd(4)
|
|---|
| 433 |
|
|---|
| 434 | integer i, ib, ila, ifi, il, ixt, k, j, jb
|
|---|
| 435 |
|
|---|
| 436 | ilarg=ifirg
|
|---|
| 437 |
|
|---|
| 438 | bb=.false.
|
|---|
| 439 | irg1=0
|
|---|
| 440 |
|
|---|
| 441 | ifi=iatrs1(nrs)
|
|---|
| 442 | ila=iatrs2(nrs)
|
|---|
| 443 | ixt=ixatrs(nrs)
|
|---|
| 444 |
|
|---|
| 445 | if (ifirg.eq.ifi) then ! = 1st mainchain atom
|
|---|
| 446 | bb=.true.
|
|---|
| 447 | if (nrs.ne.irsml1(nml)) then
|
|---|
| 448 | ilarg=ila
|
|---|
| 449 | else ! 1st residue of 'nml'
|
|---|
| 450 |
|
|---|
| 451 | ibd(1)=iowat(ifirg)
|
|---|
| 452 | ibd(2)=ibdat(1,ifirg)
|
|---|
| 453 | ibd(3)=ibdat(2,ifirg)
|
|---|
| 454 | ibd(4)=ibdat(3,ifirg)
|
|---|
| 455 |
|
|---|
| 456 | il=0
|
|---|
| 457 | do i=1,nbdat(ifirg)+1
|
|---|
| 458 | ib=ibd(i)
|
|---|
| 459 | if (ib.gt.il.and.iowat(ib).eq.ifirg) il=ib
|
|---|
| 460 | enddo
|
|---|
| 461 | if (il.gt.0) ilarg=il-1
|
|---|
| 462 | endif
|
|---|
| 463 | else
|
|---|
| 464 | if (ifirg.eq.ixt) bb=.true.
|
|---|
| 465 | do i=1,nbdat(ifirg) ! ______________ check bonds
|
|---|
| 466 | ib=ibdat(i,ifirg)
|
|---|
| 467 | if (iowat(ib).eq.ifirg) then ! branch
|
|---|
| 468 | do j=ib,ila
|
|---|
| 469 | if (j.gt.ib.and.iowat(j).lt.ib) goto 1
|
|---|
| 470 | if (j.eq.ixt) bb=.true.
|
|---|
| 471 | do k=1,nbdat(j)
|
|---|
| 472 | jb=ibdat(k,j)
|
|---|
| 473 | if (jb.lt.ifirg) then ! ring
|
|---|
| 474 | irg1=j
|
|---|
| 475 | irg2=jb
|
|---|
| 476 | endif
|
|---|
| 477 | enddo
|
|---|
| 478 | ilarg=j
|
|---|
| 479 | enddo ! ... branch atoms
|
|---|
| 480 | elseif (ib.lt.ifirg) then ! ring
|
|---|
| 481 | irg1=ifirg
|
|---|
| 482 | irg2=ib
|
|---|
| 483 | endif
|
|---|
| 484 | 1 enddo ! ... bonds
|
|---|
| 485 | endif
|
|---|
| 486 |
|
|---|
| 487 | return
|
|---|
| 488 | end
|
|---|
| 489 |
|
|---|
