| 1 | c**************************************************************
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| 2 | c
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| 3 | c This file contains the subroutines: setmvs,fndbrn
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| 4 | c
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| 5 | c Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | c Shura Hayryan, Chin-Ku
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| 7 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | c Jan H. Meinke, Sandipan Mohanty
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| 9 | c
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| 10 | c **************************************************************
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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 | c ......................................................................
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| 16 | c PURPOSE: 1. ORDER variables according to rules:
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| 17 | c variables with same base: 1st comes TORSION (can be only
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| 18 | c one with this base, since PHASE a. assumed to be FIXED),
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| 19 | c after this, for atoms branching from this base:
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| 20 | c for a b.angle & b.length with common primary moving
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| 21 | c atom=branch atom - b.angle comes 1st
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| 22 | c
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| 23 | c iorvr(i), i=i_fivr_ml,i_lavr_ml -> indices of ordered var.
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| 24 | c
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| 25 | c 2. define NON-OVERLAPPING moving sets of atoms in molecule
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| 26 | c 'nml' related to local variables
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| 27 | c
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| 28 | c nmsml(i_ml) - number of moving sets per molecule
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| 29 | c imsvr1(i_vr),imsvr2() - indices of 1st/last m.s for var. 'i_vr'
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| 30 | c in 'latms1' & 'latms2'
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| 31 | c latms1(i_ms),latms2() - range of atoms of i-th m.s
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| 32 | c
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| 33 | c 3. define indices of next-following variables for each var.,
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| 34 | c which complete its physical moving set ('added' variables)
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| 35 | c
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| 36 | c nadml(i_ml) - number of 'added' var.s per molecule
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| 37 | c iadvr1(i_vr),iadvr2() - indices of 1st/last 'added' var. for
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| 38 | c var. 'i_vr' in 'ladvr'
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| 39 | c ladvr() - indices of 'added' variables
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| 40 | c
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| 41 | c 4. define index of corresponding variable for each atom
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| 42 | c
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| 43 | c ! routine must be called successively for molecules 1 -> ntlml
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| 44 | c
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| 45 | c CALLS: fndbrn, nursvr
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| 46 | c ......................................................................
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| 47 |
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| 48 | include 'INCL.H'
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| 49 |
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| 50 | logical bb
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| 51 |
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| 52 | parameter (mxh=10)
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| 53 | dimension lvw1h(mxh),lvw2h(mxh),l1h(mxh),l2h(mxh)
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| 54 |
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| 55 |
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| 56 | ntlvr=nvrml(nml)
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| 57 |
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| 58 | if (nml.eq.1) then
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| 59 | imsml1(1)=1
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| 60 | nms=0
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| 61 | iadml1(1)=1
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| 62 | nad=0
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| 63 | else
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| 64 | imsml1(nml)=imsml1(nml-1)+nmsml(nml-1)
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| 65 | nms=imsml1(nml)-1
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| 66 | iadml1(nml)=iadml1(nml-1)+nadml(nml-1)
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| 67 | nad=iadml1(nml)-1
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| 68 | endif
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| 69 |
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| 70 | if (ntlvr.eq.0) then
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| 71 | write (*,'(a,i4)')
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| 72 | # ' setmvs> No variables defined in molecule #',nml
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| 73 | nmsml(nml)=0
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| 74 | nadml(nml)=0
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| 75 | return
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| 76 | endif
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| 77 | c _________________ Take index of primary atom for each variable
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| 78 | c (i.e. index of atom moved by variable) to
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| 79 | c sort variables, handling variables with same base:
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| 80 | c modify indices to obtain appropriate order
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| 81 |
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| 82 | ifirs=irsml1(nml)
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| 83 | ilars=irsml2(nml)
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| 84 |
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| 85 | ifivr=ivrml1(nml)
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| 86 | ilavr=ifivr+ntlvr-1
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| 87 | ifiat=iatrs1(ifirs)
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| 88 | ilaat=iatrs2(ilars)
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| 89 |
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| 90 | do n=ifirs,ilars ! ______________________ Residues
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| 91 | ib=ivrrs1(n)
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| 92 | do i=ib,ib+nvrrs(n)-1 ! _________________ Variables
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| 93 | ia=iatvr(i)
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| 94 | io=iowat(ia) ! ('ia' cannot be 1st atom of 'nml')
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| 95 | it=ityvr(i)
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| 96 | if (it.eq.3) then ! torsion
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| 97 | do j=1,nbdat(io)
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| 98 | ii=ibdat(j,io)
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| 99 | if (iowat(ii).eq.io) ia=min(ia,ii)
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| 100 | enddo
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| 101 | iadvr1(i)=ia*10
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| 102 | elseif (it.eq.2) then ! bond angle
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| 103 | iadvr1(i)=ia*10+1
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| 104 | elseif (it.eq.1) then ! bond length
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| 105 | iadvr1(i)=ia*10+2
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| 106 | endif
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| 107 | iorvr(i)=i ! (initialize for sorting)
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| 108 | enddo ! ... Variables
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| 109 | enddo ! ... Residues
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| 110 | c ___________________________________ Sort variables in ascending order
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| 111 | c (i.e. from start of molecule/base of branches)
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| 112 | c array 'iorvr' gives indices of (1st,2nd, ... ,n-th) variables;
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| 113 | c as can be found in arrays for variables (example: ityvr(iorvr())
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| 114 | k=ilavr
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| 115 | l=ifivr+ntlvr/2
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| 116 | ii=ifivr-1
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| 117 | 1 if (l.gt.ifivr) then
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| 118 | l=l-1
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| 119 | io=iorvr(l)
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| 120 | n=iadvr1(io)
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| 121 | else
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| 122 | io=iorvr(k)
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| 123 | n=iadvr1(io)
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| 124 | iorvr(k)=iorvr(ifivr)
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| 125 | k=k-1
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| 126 | if (k.eq.ifivr) then
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| 127 | iorvr(k)=io
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| 128 | goto 2
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| 129 | endif
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| 130 | endif
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| 131 | i=l
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| 132 | j=l+l-ii
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| 133 | do while (j.le.k)
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| 134 | if (j.lt.k.and.iadvr1(iorvr(j)).lt.iadvr1(iorvr(j+1))) j=j+1
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| 135 | if (n.lt.iadvr1(iorvr(j))) then
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| 136 | iorvr(i)=iorvr(j)
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| 137 | i=j
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| 138 | j=j+j-ii
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| 139 | else
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| 140 | j=k+1
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| 141 | endif
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| 142 | enddo
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| 143 | iorvr(i)=io
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| 144 | goto 1
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| 145 | c ______________________________ Find non-overlapping ranges of atoms (moving
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| 146 | c sets) for each variable
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| 147 | 2 nms=imsml1(nml)-1
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| 148 |
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| 149 | do io=ifivr,ilavr ! _____ Loop over variables in 'ascendent' order
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| 150 | iv=iorvr(io)
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| 151 | ir=nursvr(iv) ! residue for variable 'iv'
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| 152 | ia=iatvr(iv) ! primary mov. atom
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| 153 | ib=iowat(ia) ! base
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| 154 | c __________________________ First, determine complete mov. set for 'iv'
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| 155 | it=ityvr(iv)
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| 156 | if (it.eq.3) then ! torsion
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| 157 | i1=0
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| 158 | do i=1,nbdat(ib)
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| 159 | j=ibdat(i,ib)
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| 160 | if (iowat(j).eq.ib) then ! excl. ring
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| 161 | call fndbrn(nml,ir,j,k,irg1,irg2,bb)
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| 162 | if (bb) k=ilaat
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| 163 | if (i1.ne.0) then ! combine ranges
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| 164 | if (j.gt.(i2+1).or.k.lt.(i1-1)) then
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| 165 | write (*,'(3a,/,2a,i4,a,i3)')
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| 166 | # ' setmvs> Cannot combine disjunct ranges of atom',
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| 167 | # ' indices for torsion ',nmvr(iv),' in residue ',
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| 168 | # seq(ir),ir,' of molecule # ',nml
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| 169 | stop
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| 170 | else
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| 171 | if (j.lt.i1) i1=j
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| 172 | if (k.gt.i2) i2=k
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| 173 | endif
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| 174 | else
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| 175 | i1=j
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| 176 | i2=k
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| 177 | endif
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| 178 | endif
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| 179 | enddo
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| 180 | elseif (it.eq.2.or.it.eq.1) then ! b. angle, b. length
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| 181 | i1=ia
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| 182 | call fndbrn(nml,ir,i1,i2,irg1,irg2,bb)
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| 183 | if (bb) i2=ilaat
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| 184 | endif
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| 185 |
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| 186 | if ((nms+1).gt.mxms) then
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| 187 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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| 188 | # ': Number of moving sets > ',mxms
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| 189 | stop
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| 190 | endif
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| 191 |
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| 192 | imsvr1(iv)=nms+1 ! index of 1st
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| 193 | imsvr2(iv)=nms+1 ! & last m.s for var. 'iv'
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| 194 |
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| 195 | c ______________ Next, exclude overlaps between mov. set for 'iv' and the
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| 196 | c m.s. for 'previous' variables by reducing/splitting those
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| 197 |
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| 198 | do jo=ifivr,io-1 ! prev. variables ...
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| 199 | jv=iorvr(jo)
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| 200 |
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| 201 | j1s=imsvr1(jv) ! index of 1st m.s. for 'jv'
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| 202 | jns=imsvr2(jv)-j1s+1 ! # of m.s. for 'jv'
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| 203 |
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| 204 | j=j1s
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| 205 | do while (j.lt.(j1s+jns)) ! while there are m.s. for 'jv'
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| 206 | j1=latms1(j) ! 1st &
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| 207 | j2=latms2(j) ! last atom of m.s. 'j'
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| 208 | if (i1.le.j2.and.i2.ge.j1) then ! Overlap
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| 209 | ja=0
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| 210 | if (i1.gt.j1) then
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| 211 | if (i2.gt.j2) goto 6
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| 212 | ja=1
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| 213 | latms2(j)=i1-1
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| 214 | endif
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| 215 | if (i2.lt.j2) then
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| 216 | if (i1.lt.j1) goto 6
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| 217 | if (ja.gt.0) then ! +1 moving set
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| 218 | nms=nms+1
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| 219 | if (nms.gt.mxms) then
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| 220 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',
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| 221 | # nml,': Number of moving sets > ',mxms
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| 222 | stop
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| 223 | endif
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| 224 | jns=jns+1
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| 225 | do k=nms,j+2,-1 ! shift ranges of m.s.
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| 226 | latms1(k)=latms1(k-1)
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| 227 | latms2(k)=latms2(k-1)
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| 228 | enddo
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| 229 | do ko=jo+1,io
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| 230 | k=iorvr(ko)
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| 231 | imsvr1(k)=imsvr1(k)+1
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| 232 | imsvr2(k)=imsvr2(k)+1
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| 233 | enddo
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| 234 | latms2(j+1)=j2
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| 235 | endif
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| 236 | latms1(j+ja)=i2+1
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| 237 | ja=ja+1
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| 238 | endif
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| 239 | if (ja.eq.0) then ! -1 moving set
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| 240 | nms=nms-1
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| 241 | jns=jns-1
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| 242 | do k=j,nms
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| 243 | latms1(k)=latms1(k+1)
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| 244 | latms2(k)=latms2(k+1)
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| 245 | enddo
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| 246 | do ko=jo+1,io
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| 247 | k=iorvr(ko)
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| 248 | imsvr1(k)=imsvr1(k)-1
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| 249 | imsvr2(k)=imsvr2(k)-1
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| 250 | enddo
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| 251 | else
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| 252 | j=j+ja
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| 253 | endif
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| 254 | else ! No overlap
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| 255 | j=j+1
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| 256 | endif
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| 257 | enddo ! mov. sets for 'jv'
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| 258 | imsvr2(jv)=j1s+jns-1
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| 259 |
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| 260 | enddo ! prev. variables
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| 261 | c _______________________________ Finally, add moving set for 'iv'
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| 262 | nms=nms+1
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| 263 | latms1(nms)=i1
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| 264 | latms2(nms)=i2
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| 265 | enddo ! variables
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| 266 | nmsml(nml)=nms-imsml1(nml)+1
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| 267 | c _____________________________ Determine index of moving set for each atom
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| 268 | do ia=ifiat,ilaat
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| 269 | ixmsat(ia)=0
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| 270 | enddo
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| 271 | do is=imsml1(nml),nms
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| 272 | do ia=latms1(is),latms2(is)
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| 273 | ixmsat(ia)=is
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| 274 | enddo
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| 275 | enddo
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| 276 | c _____________________________ Determine indices of variables which moving
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| 277 | c set sets have to be added (=are related) to
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| 278 | c those of a given variable
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| 279 |
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| 280 | i=iorvr(ifivr) ! initialize index of CURRENT var.
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| 281 | ii=imsvr1(i) ! -"- index of its 1st m.s
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| 282 |
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| 283 | do io=ifivr,ilavr-1 ! ________ loop over variables
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| 284 |
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| 285 | ic=i ! save index of CURRENT var.
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| 286 | ia=iatvr(i) ! ist primar.mv.atom
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| 287 | ib=iowat(ia) ! its base
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| 288 | it=ityvr(i) ! its type
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| 289 | is=ii ! index of its 1st m.s
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| 290 |
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| 291 | n=nad+1
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| 292 | iadvr1(i)=n ! # of its 1st 'added' var.
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| 293 |
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| 294 | i=iorvr(io+1) ! index of next-in-order var.
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| 295 | ii=imsvr1(i) ! index of its 1st m.s
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| 296 |
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| 297 | do jo=io+1,ilavr ! ______ over following-in-order var.
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| 298 | j=iorvr(jo) ! index of var.
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| 299 | ja=iatvr(j) ! its prim.mv.at
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| 300 | jb=iowat(ja) ! its base
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| 301 |
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| 302 | c _______________ current var. is torsion & shares base with var. 'j'
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| 303 | if (it.eq.3.and.jb.eq.ib) then
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| 304 | do k=n,nad ! ? has this branch been registered before ?
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| 305 | if (iatvr(ladvr(k)).eq.ja) goto 3
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| 306 | enddo
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| 307 | nad=nad+1
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| 308 | if (nad.gt.mxvr) then
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| 309 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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| 310 | # ': Number of added variables > ',mxvr
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| 311 | stop
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| 312 | endif
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| 313 | ladvr(nad)=j ! save index of 'added' variable
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| 314 | endif
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| 315 |
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| 316 | 3 if (is.lt.ii) then ! _____ current var. has any m.s:
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| 317 | do k=is,ii-1 ! ? base of var. 'j' within m.s ?
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| 318 | if (latms1(k).le.jb.and.jb.le.latms2(k)) then
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| 319 | do l=n,nad
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| 320 | if (iatvr(ladvr(l)).eq.ja) goto 4
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| 321 | enddo
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| 322 | nad=nad+1
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| 323 | if (nad.gt.mxvr) then
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| 324 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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| 325 | # ': Number of added variables > ',mxvr
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| 326 | stop
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| 327 | endif
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| 328 | ladvr(nad)=j
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| 329 | endif
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| 330 | 4 enddo
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| 331 | else ! _____ current var. has no m.s:
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| 332 | if (ja.eq.ia) then ! ? share prim.mv.at with var. 'j' ?
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| 333 | do k=n,nad
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| 334 | if (iatvr(ladvr(k)).eq.ja) goto 5
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| 335 | enddo
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| 336 | nad=nad+1
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| 337 | if (nad.gt.mxvr) then
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| 338 | write (*,'(a,i4,a,i5)') ' setmvs> Molecule # ',nml,
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| 339 | # ': Number of added variables > ',mxvr
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| 340 | stop
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| 341 | endif
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| 342 | ladvr(nad)=j
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| 343 | endif
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| 344 | endif
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| 345 | 5 enddo ! ... following-in-order variables
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| 346 | iadvr2(ic)=nad ! last 'added' var. for current var.
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| 347 | enddo ! ... variables
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| 348 |
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| 349 | iadvr1(i)=nad+1 ! don't forget last variable
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| 350 | iadvr2(i)=nad
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| 351 |
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| 352 | nadml(nml)=nad-iadml1(nml)+1
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| 353 | c _____________________________________ Summary
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| 354 | c do io=ilavr,ifivr,-1
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| 355 | c iv=iorvr(io)
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| 356 | c ib=iowat(iatvr(iv))
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| 357 | c i1s=imsvr1(iv)
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| 358 | c i2s=imsvr2(iv)
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| 359 | c if (i1s.le.i2s) then
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| 360 | c do i=i1s,i2s
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| 361 | c i1=latms1(i)
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| 362 | c i2=latms2(i)
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| 363 | c if (i.eq.i1s) then
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| 364 | c write (*,'(a,i3,7a,i4,3a,i4,a)') 'res # ',nursvr(iv),
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| 365 | c # ' var: ',nmvr(iv),' base:',nmat(ib),' atoms= ',
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| 366 | c # nmat(i1),'(',i1,') - ',nmat(i2),'(',i2,')'
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| 367 | c else
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| 368 | c write (*,'(39x,2a,i4,3a,i4,a)')
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| 369 | c # nmat(i1),'(',i1,') - ',nmat(i2),'(',i2,')'
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| 370 | c endif
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| 371 | c enddo
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| 372 | c else
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| 373 | c write (*,'(a,i3,5a)') 'res # ',nursvr(iv),
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| 374 | c # ' var: ',nmvr(iv),' base:',nmat(ib),' No atoms'
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| 375 | c endif
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| 376 | c i1a=iadvr1(iv)
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| 377 | c i2a=iadvr2(iv)
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| 378 | c if (i1a.le.i2a) then
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| 379 | c write (*,'(a,30(1x,a))') ' Depending variables:',
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| 380 | c # (nmvr(ladvr(i)),i=i1a,i2a)
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| 381 | c else
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| 382 | c write (*,'(a)') ' No dep. variables'
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| 383 | c endif
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| 384 | c enddo
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| 385 | c _____________________________________ Summary - End
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| 386 |
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| 387 | return
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| 388 |
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| 389 | 6 write (*,'(a,i4,/,2(a,i5),a)')
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| 390 | # ' setmvs> Error in atom numbering of molecule # ',nml,
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| 391 | # ': atom ranges for variables # ',iv,' and # ',jv,
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| 392 | # ' overlap only PARTLY'
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| 393 | stop
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| 394 |
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| 395 | end
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| 396 | c *******************************************************
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| 397 | subroutine fndbrn(nml,nrs,ifirg,ilarg,irg1,irg2,bb)
|
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| 398 |
|
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| 399 | c .........................................................
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| 400 | c PURPOSE: determine range [ifirg,ilarg] of atom indices
|
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| 401 | c for branch starting from atom 'ifirg' of residue
|
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| 402 | c 'nrs' in molecule 'nml'
|
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| 403 | c OUTPUT: BB - .t. if 'ifirg' is a backbone atom
|
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| 404 | c IRG1 & IRG2 - atom indices of ring-closing bond,
|
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| 405 | c if 'ifirg' is INSIDE a ring, but NOT
|
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| 406 | c its 1st atom ( in 'multiple' rings
|
|---|
| 407 | c only LAST closing bond is given !)
|
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| 408 | c
|
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| 409 | c CALLS: none
|
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| 410 | c
|
|---|
| 411 | c .........................................................
|
|---|
| 412 |
|
|---|
| 413 | include 'INCL.H'
|
|---|
| 414 |
|
|---|
| 415 | logical bb
|
|---|
| 416 | dimension ibd(4)
|
|---|
| 417 |
|
|---|
| 418 | ilarg=ifirg
|
|---|
| 419 |
|
|---|
| 420 | bb=.false.
|
|---|
| 421 | irg1=0
|
|---|
| 422 |
|
|---|
| 423 | ifi=iatrs1(nrs)
|
|---|
| 424 | ila=iatrs2(nrs)
|
|---|
| 425 | ixt=ixatrs(nrs)
|
|---|
| 426 |
|
|---|
| 427 | if (ifirg.eq.ifi) then ! = 1st mainchain atom
|
|---|
| 428 | bb=.true.
|
|---|
| 429 | if (nrs.ne.irsml1(nml)) then
|
|---|
| 430 | ilarg=ila
|
|---|
| 431 | else ! 1st residue of 'nml'
|
|---|
| 432 |
|
|---|
| 433 | ibd(1)=iowat(ifirg)
|
|---|
| 434 | ibd(2)=ibdat(1,ifirg)
|
|---|
| 435 | ibd(3)=ibdat(2,ifirg)
|
|---|
| 436 | ibd(4)=ibdat(3,ifirg)
|
|---|
| 437 |
|
|---|
| 438 | il=0
|
|---|
| 439 | do i=1,nbdat(ifirg)+1
|
|---|
| 440 | ib=ibd(i)
|
|---|
| 441 | if (ib.gt.il.and.iowat(ib).eq.ifirg) il=ib
|
|---|
| 442 | enddo
|
|---|
| 443 | if (il.gt.0) ilarg=il-1
|
|---|
| 444 | endif
|
|---|
| 445 | else
|
|---|
| 446 | if (ifirg.eq.ixt) bb=.true.
|
|---|
| 447 | do i=1,nbdat(ifirg) ! ______________ check bonds
|
|---|
| 448 | ib=ibdat(i,ifirg)
|
|---|
| 449 | if (iowat(ib).eq.ifirg) then ! branch
|
|---|
| 450 | do j=ib,ila
|
|---|
| 451 | if (j.gt.ib.and.iowat(j).lt.ib) goto 1
|
|---|
| 452 | if (j.eq.ixt) bb=.true.
|
|---|
| 453 | do k=1,nbdat(j)
|
|---|
| 454 | jb=ibdat(k,j)
|
|---|
| 455 | if (jb.lt.ifirg) then ! ring
|
|---|
| 456 | irg1=j
|
|---|
| 457 | irg2=jb
|
|---|
| 458 | endif
|
|---|
| 459 | enddo
|
|---|
| 460 | ilarg=j
|
|---|
| 461 | enddo ! ... branch atoms
|
|---|
| 462 | elseif (ib.lt.ifirg) then ! ring
|
|---|
| 463 | irg1=ifirg
|
|---|
| 464 | irg2=ib
|
|---|
| 465 | endif
|
|---|
| 466 | 1 enddo ! ... bonds
|
|---|
| 467 | endif
|
|---|
| 468 |
|
|---|
| 469 | return
|
|---|
| 470 | end
|
|---|
| 471 |
|
|---|
