| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: mklist,quench
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 |
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| 12 | subroutine mklist(nml)
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| 13 |
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| 14 | ! ......................................................................
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| 15 | ! PURPOSE: Compile interaction lists ('1-4' according to Scheraga)
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| 16 | !
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| 17 | ! CALLS: quench
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| 18 | ! ......................................................................
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| 19 | ! TODO: Calculate van-der-Waals regions over all molecules.
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| 20 | include 'INCL.H'
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| 21 | integer nml
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| 22 |
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| 23 | integer mxh, mx2, l1st1, l1st2, l2nd1, l2nd2, l1i, l2i
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| 24 | parameter (mxh=50, ! max. # of atom regions
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| 25 | & mx2=50)
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| 26 |
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| 27 | logical ovlp,quench
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| 28 |
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| 29 | dimension l1st1(mxh),l1st2(mxh),l2nd1(mxh),l2nd2(mxh)
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| 30 | & ,l1i(mxbd),l2i(mx2)
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| 31 |
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| 32 | integer ia, i, i1s, i2s, ibd, ib, ifivr, ifiat, ilaat, im, ilavr,
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| 33 | & iob, io, ioiob, iow, it, is, iv, jbd, j, n1i, n14, n1st,
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| 34 | & n2nd, n2i, ntlms, nvw
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| 35 |
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| 36 | ! _______________________ indices of 1st vdw-region/14-partner for 'nml'
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| 37 | if (nml.eq.1) then
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| 38 | ivwml1(1)=1
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| 39 | i14ml1(1)=1
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| 40 | else
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| 41 | ivwml1(nml)=ivwml1(nml-1)+nvwml(nml-1)
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| 42 | i14ml1(nml)=i14ml1(nml-1)+n14ml(nml-1)
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| 43 | endif
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| 44 |
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| 45 | ntlms=nmsml(nml)
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| 46 | if (ntlms.eq.0) then
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| 47 | write (logString, '(a,i4)')
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| 48 | & ' mklist> No mov. sets defined in molecule #',nml
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| 49 | nvwml(nml)=0
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| 50 | n14ml(nml)=0
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| 51 | return
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| 52 | endif
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| 53 |
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| 54 | nvw=ivwml1(nml)-1 ! # of vdw-regions we have so far
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| 55 | n14=i14ml1(nml)-1 ! # of 14-partners -"-
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| 56 | ! First atom in molecule
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| 57 | ifiat=iatrs1(irsml1(nml))
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| 58 | ! Last atom in molecule
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| 59 | ilaat=iatrs2(irsml2(nml))
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| 60 | ! First variable in molecule
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| 61 | ifivr=ivrml1(nml)
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| 62 | ! Last variable in molecule
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| 63 | ilavr=ifivr+nvrml(nml)-1
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| 64 | ! ____________________________ initialize: 1st vdw-region & 14-partner per atom
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| 65 | do i=ifiat,ilaat
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| 66 | ivwat1(i)=0 !!! for some atoms ...
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| 67 | i14at1(i)=0 !!! ... remains = 0
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| 68 | enddo
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| 69 | n1st=1 ! initialize 1ST list of interact. partners:
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| 70 | l1st1(1)=ifiat ! one region including ALL atoms
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| 71 | l1st2(1)=ilaat ! of molecule 'nml'
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| 72 |
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| 73 | i1s=imsml1(nml)+ntlms ! 1st mov.set of molecule 'nml+1'
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| 74 |
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| 75 | do io=ilavr,ifivr,-1 ! ====== from last -> first variable in 'nml'
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| 76 | iv=iorvr(io) ! ====== according to 'descendent' order
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| 77 | it=ityvr(iv) ! type of var.
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| 78 | i2s=i1s-1
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| 79 | i1s=imsvr1(iv)
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| 80 | if ((i2s-i1s+1).gt.0) then
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| 81 |
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| 82 | ! ____________ exclude mov.sets of var. 'iv' from 1ST list of interact.partn.
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| 83 | do is=i1s,i2s
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| 84 | ovlp=quench(latms1(is),latms2(is),n1st,mxh,l1st1,l1st2)
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| 85 | enddo
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| 86 | ! _______________________________ intitialize 2ND list with current 1ST list
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| 87 | do i=1,n1st
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| 88 | l2nd1(i)=l1st1(i)
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| 89 | l2nd2(i)=l1st2(i)
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| 90 | enddo
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| 91 | n2nd=n1st
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| 92 | ! _________________________________ exclude 'ib' of var. 'iv' from 2ND list
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| 93 | ib=iowat(iatvr(iv))
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| 94 | ovlp=quench(ib,ib,n2nd,mxh,l2nd1,l2nd2)
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| 95 |
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| 96 | ovlp=.false.
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| 97 | iob=iowat(ib)
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| 98 | n2i=0
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| 99 | if (iob.gt.0) then ! 'iob' exists
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| 100 | ovlp=quench(iob,iob,n2nd,mxh,l2nd1,l2nd2) ! & in 2ND list
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| 101 |
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| 102 | ! _____ atoms branching from 'iob': into GENERAL list of 1-4 partners
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| 103 | do i=1,nbdat(iob)
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| 104 | ibd=ibdat(i,iob)
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| 105 | if (ibd.ne.ib.and.iowat(ibd).eq.iob.and.
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| 106 | & quench(ibd,ibd,n2nd,mxh,l2nd1,l2nd2) ) then
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| 107 | n2i=n2i+1
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| 108 | if (n2i.gt.mx2) then
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| 109 | write(logString, '(a,i3,2a)') ' mklist> Molecule # ',
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| 110 | & nml,
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| 111 | & ': too many atoms bound to ',nmat(iob)
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| 112 | stop
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| 113 | endif
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| 114 | l2i(n2i)=ibd
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| 115 | endif
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| 116 | enddo ! ... branches of 'iob'
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| 117 | ! ____________________________ check for further '1-4' partners
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| 118 | ! connected to branches 'l2i'
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| 119 | do i=1,n2i
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| 120 | ia=l2i(i)
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| 121 | im=ixmsat(ia)
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| 122 | if (im.gt.0) then
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| 123 | do j=latms1(im),latms2(im)
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| 124 | if (ia.ne.j.and.
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| 125 | & quench(j,j,n2nd,mxh,l2nd1,l2nd2) ) then
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| 126 | n2i=n2i+1
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| 127 | if (n2i.gt.mx2) then
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| 128 | write (logString, '(a,i3,a)')
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| 129 | & ' mklist> Molecule # '
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| 130 | & ,nml,': too many atoms in list L2I'
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| 131 | stop
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| 132 | endif
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| 133 | l2i(n2i)=j
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| 134 | endif
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| 135 | enddo
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| 136 | endif
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| 137 | enddo
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| 138 |
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| 139 | ! ____ If 'iow(iob)' exists and in 2ND list: into GENERAL list of 1-4 partners
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| 140 | ioiob=iowat(iob) ! existence of iow( iow(base) )
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| 141 | if (ioiob.gt.0) then
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| 142 | if( quench(ioiob,ioiob,n2nd,mxh,l2nd1,l2nd2) ) then
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| 143 | n2i=n2i+1
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| 144 | if (n2i.gt.mx2) then
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| 145 | write (logString, '(a,i3,2a)') ' mklist> Molecule # '
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| 146 | & ,nml,': too many atoms bound to ',nmat(iob)
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| 147 | stop
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| 148 | endif
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| 149 | l2i(n2i)=ioiob
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| 150 | endif
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| 151 | else
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| 152 | ioiob=-10
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| 153 | endif
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| 154 |
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| 155 | else
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| 156 | iob=-10
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| 157 | ioiob=-10
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| 158 | endif
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| 159 |
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| 160 | ! ______ Atoms bound to 'ib' & in 2ND list(=are NOT in m.s of 'iv'):
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| 161 | ! exclude from 2ND list & put in list 'l1i'
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| 162 | n1i=0
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| 163 | do i=1,nbdat(ib)
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| 164 | ibd=ibdat(i,ib)
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| 165 | if (iowat(ibd).eq.ib.and.
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| 166 | & quench(ibd,ibd,n2nd,mxh,l2nd1,l2nd2) ) then
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| 167 | n1i=n1i+1
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| 168 | if (n1i.gt.mxbd) then
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| 169 | write (logString, '(a,i3,2a)') ' mklist> Molecule # ',
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| 170 | & nml,
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| 171 | & ': too many atoms bound to ',nmat(ib)
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| 172 | stop
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| 173 | endif
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| 174 | l1i(n1i)=ibd
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| 175 | ! _______ add atoms branching from 'l1i'-atoms to GENERAL list 1-4 partners
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| 176 | do j=1,nbdat(ibd)
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| 177 | jbd=ibdat(j,ibd)
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| 178 | if (iowat(jbd).eq.ibd.and.
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| 179 | & quench(jbd,jbd,n2nd,mxh,l2nd1,l2nd2) ) then
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| 180 | n2i=n2i+1
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| 181 | if (n2i.gt.mx2) then
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| 182 | write (logString, '(a,i3,2a)')
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| 183 | & ' mklist> Molecule # ',nml,
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| 184 | & ': too many atoms bound to branches of ',nmat(ib)
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| 185 | stop
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| 186 | endif
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| 187 | l2i(n2i)=jbd
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| 188 | endif
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| 189 | enddo
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| 190 | endif
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| 191 | enddo
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| 192 | ! _____________________________ check for further '1-4' partners
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| 193 | ! belonging to moving set of base 'ib'
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| 194 | im=ixmsat(ib)
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| 195 | if (im.gt.0) then
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| 196 | do i=latms1(im),latms2(im)
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| 197 | if (quench(i,i,n2nd,mxh,l2nd1,l2nd2) ) then
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| 198 | n2i=n2i+1
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| 199 | if (n2i.gt.mx2) then
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| 200 | write (logString, '(a,i3,a)') ' mklist> Molecule # ',
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| 201 | & nml,
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| 202 | & ': too many atoms n list L2I '
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| 203 | stop
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| 204 | endif
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| 205 | l2i(n2i)=i
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| 206 | endif
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| 207 | enddo
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| 208 | endif
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| 209 |
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| 210 | do is=i1s,i2s
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| 211 | do i=latms1(is),latms2(is) ! ============= atoms in m.s of 'iv'
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| 212 | ! ________________________________________ Current 2ND list -> VdW-interact.
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| 213 | if ((nvw+n2nd).gt.mxvw) then
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| 214 | write (logString, '(a,i4,a,i5)') ' mklist> Molecule # ',
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| 215 | & nml,
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| 216 | & ': Number of vdw-domains > ',mxvw
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| 217 | stop
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| 218 | endif
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| 219 | ivwat1(i)=nvw+1 ! first and last vdW-domain ..
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| 220 | ivwat2(i)=nvw+n2nd ! .. per atom
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| 221 | do j=1,n2nd
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| 222 | nvw=nvw+1
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| 223 | ixatvw(nvw)=i
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| 224 | lvwat1(nvw)=l2nd1(j)
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| 225 | lvwat2(nvw)=l2nd2(j)
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| 226 | enddo ! ... vdW-domains
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| 227 | ! _________________________________________ General list of 1-4 partners
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| 228 | if ((n14+n2i).gt.mx14) goto 1
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| 229 | i14at1(i)=n14+1
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| 230 | do j=1,n2i
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| 231 | n14=n14+1
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| 232 | ixat14(n14)=i
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| 233 | l14at(n14)=l2i(j)
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| 234 | enddo
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| 235 | ! __________________________________ Special cases of 1-4 interactions
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| 236 | ! (list l1i, atoms iob,ib)
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| 237 | iow=iowat(i)
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| 238 | if (iow.ne.ib) then
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| 239 | if ((n14+n1i).gt.mx14) goto 1
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| 240 | do j=1,n1i ! _____ branches of 'ib' NOT in m.s
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| 241 | n14=n14+1
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| 242 | ixat14(n14)=i
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| 243 | l14at(n14)=l1i(j)
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| 244 | enddo
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| 245 | if (ovlp.and.(it.eq.1.or.it.eq.2)) then ! _____ iob:
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| 246 | n14=n14+1 ! b.lengths/angles
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| 247 | if (n14.gt.mx14) goto 1
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| 248 | ixat14(n14)=i
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| 249 | l14at(n14)=iob
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| 250 | endif
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| 251 | if (iowat(iow).ne.ib.and.it.eq.1) then ! ___ ib:
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| 252 | n14=n14+1 ! b.length
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| 253 | if (n14.gt.mx14) goto 1
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| 254 | ixat14(n14)=i
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| 255 | l14at(n14)=ib
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| 256 | endif
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| 257 | endif ! ... spec. case
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| 258 | i14at2(i)=n14
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| 259 | enddo ! ... atoms for moving set 'is'
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| 260 | enddo ! ... m.s for var. 'iv'
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| 261 |
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| 262 | endif ! if there are moving sets
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| 263 | enddo ! ... variables
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| 264 |
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| 265 | nvwml(nml)=nvw-ivwml1(nml)+1
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| 266 | n14ml(nml)=n14-i14ml1(nml)+1
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| 267 | ! _________________________________ some cleaning up
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| 268 | do i=ifiat,ilaat
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| 269 | if (ivwat1(i).le.0) then
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| 270 | ivwat1(i)=1
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| 271 | ivwat2(i)=0
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| 272 | endif
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| 273 | if (i14at1(i).le.0) then
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| 274 | i14at1(i)=1
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| 275 | i14at2(i)=0
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| 276 | endif
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| 277 | enddo
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| 278 |
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| 279 | ! ____________________________________________ Summary
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| 280 | ! do i=ifiat,ilaat
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| 281 | ! write (logString, '(3a,i5,a)') ' ######## atom ',nmat(i),'(',i,')'
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| 282 | ! iv1=ivwat1(i)
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| 283 | ! iv2=ivwat2(i)
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| 284 | ! if (iv1.le.iv2) then
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| 285 | ! write (logString, '(a)') ' ---> vdW :'
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| 286 | ! do j=iv1,iv2
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| 287 | ! write (logString, '(i5,a,i5)') lvwat1(j),'-',lvwat2(j)
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| 288 | ! enddo
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| 289 | ! endif
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| 290 | ! i41=i14at1(i)
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| 291 | ! i42=i14at2(i)
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| 292 | ! if (i41.le.i42) then
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| 293 | ! write (logString, '(a)') ' ---> 1-4 :'
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| 294 | ! write (logString, '(10i5)') (l14at(j),j=i41,i42)
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| 295 | ! endif
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| 296 | ! enddo
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| 297 |
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| 298 | return
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| 299 |
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| 300 | 1 write (logString, '(a,i4,a,i5)') ' mklist> Molecule # ',nml,
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| 301 | & ': Number of 1-4 interactions > ',mx14
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| 302 | stop
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| 303 | end
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| 304 | ! *********************************************
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| 305 | logical function quench(i1,i2,n,mx,l1,l2)
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| 306 |
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| 307 | ! ....................................................
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| 308 | ! PURPOSE: Correct size/number (n) of index ranges
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| 309 | ! given by lists 'l1' & 'l2' in order to
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| 310 | ! EXCLUDE overlaps with range 'i1-i2'
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| 311 | !
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| 312 | ! quench = true, if any overlap was obtained
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| 313 | !
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| 314 | ! CALLS: none
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| 315 | !
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| 316 | ! ....................................................
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| 317 |
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| 318 | implicit none
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| 319 | integer mx, j, n, j1, l1, j2, l2, i1, i2, ja, k
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| 320 | character(255) logString
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| 321 | dimension l1(mx),l2(mx)
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| 322 |
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| 323 | quench=.false. ! initialize
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| 324 |
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| 325 | j=1
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| 326 | do while (j.le.n) ! while there are sets
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| 327 | j1=l1(j)
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| 328 | j2=l2(j)
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| 329 |
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| 330 | if (i1.le.j2.and.i2.ge.j1) then ! Overlap
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| 331 | quench=.true.
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| 332 |
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| 333 | ja=0
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| 334 | if (i1.gt.j1) then
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| 335 | ja=1
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| 336 | l2(j)=i1-1
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| 337 | endif
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| 338 | if (i2.lt.j2) then
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| 339 | if (ja.gt.0) then ! +1 set
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| 340 | n=n+1
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| 341 | if (n.gt.mx) then
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| 342 | write (logString, '(a)') ' quench> too many sets'
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| 343 | stop
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| 344 | endif
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| 345 | do k=n,j+2,-1 ! shift sets
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| 346 | l1(k)=l1(k-1)
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| 347 | l2(k)=l2(k-1)
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| 348 | enddo
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| 349 | l2(j+1)=j2
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| 350 | endif
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| 351 | l1(j+ja)=i2+1
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| 352 | ja=ja+1
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| 353 | endif
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| 354 |
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| 355 | if (ja.eq.0) then ! -1 set
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| 356 | n=n-1
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| 357 | do k=j,n
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| 358 | l1(k)=l1(k+1)
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| 359 | l2(k)=l2(k+1)
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| 360 | enddo
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| 361 | else
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| 362 | j=j+ja
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| 363 | endif
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| 364 |
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| 365 | else ! No overlap
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| 366 | j=j+1
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| 367 | endif
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| 368 |
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| 369 | enddo ! ... sets
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| 370 |
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| 371 | return
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| 372 | end
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| 373 |
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