| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: outvar
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| 4 | !
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| 5 | ! Copyright 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 outvar(nml,fileName)
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| 13 |
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| 14 | !--------------------------------------------------------------------
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| 15 | ! Output of variables of the current protein conformation
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| 16 | !-
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| 17 | ! nml != 0 : molecule index
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| 18 | ! nml = 0 : all molecules
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| 19 | ! fileName = '' : write to standard output
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| 20 | ! fileName != '' : write into file with name
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| 21 | !
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| 22 | ! CALLS: iendst,iopfil,ibegst,nursvr
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| 23 | !-------------------------------------------------------------------
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| 24 |
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| 25 | include 'INCL.H'
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| 26 |
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| 27 | integer nml, ibegst, iout
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| 28 |
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| 29 | character*(*) fileName
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| 30 |
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| 31 | if (nml.lt.0.or.nml.gt.ntlml) then
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| 32 | write (logString, *) ' outvar> No such molecule #',nml,' !'
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| 33 | return
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| 34 | endif
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| 35 |
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| 36 | if (ibegst(fileName).gt.0) then
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| 37 | iout = 98
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| 38 | open(iout, file=fileName, status='unknown')
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| 39 | else
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| 40 | iout = 6
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| 41 | endif
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| 42 |
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| 43 | call outvbs(nml, iout)
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| 44 |
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| 45 | if (iout.ne.6) close(iout)
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| 46 |
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| 47 | return
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| 48 | end
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| 49 |
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| 50 | subroutine outvbs(nml, iout)
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| 51 |
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| 52 | include 'INCL.H'
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| 53 |
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| 54 | integer nml, im1, im2, iml, i, iout, ibegst, ifivr, is, nursvr, it
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| 55 |
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| 56 | character mlfd*7,strg(6)*17
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| 57 |
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| 58 | if (nml.lt.0.or.nml.gt.ntlml) then
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| 59 | write (logString, *) ' outvbs> No such molecule #',nml,' !'
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| 60 | return
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| 61 | elseif (nml.gt.0) then
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| 62 | im1 = nml
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| 63 | im2 = nml
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| 64 | else
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| 65 | im1 = 1
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| 66 | im2 = ntlml
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| 67 | endif
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| 68 |
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| 69 | do iml = im1,im2
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| 70 |
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| 71 | write(mlfd,'(i4,a3)') iml,' : '
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| 72 |
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| 73 | ! --------------------------------- global pars.
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| 74 |
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| 75 | if ( gbpr(1,iml).ne.zero
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| 76 | & .or.gbpr(2,iml).ne.zero
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| 77 | & .or.gbpr(3,iml).ne.zero
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| 78 | & .or.gbpr(4,iml).ne.zero
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| 79 | & .or.gbpr(5,iml).ne.zero
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| 80 | & .or.gbpr(6,iml).ne.zero ) then
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| 81 |
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| 82 | do i = 1,3
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| 83 | write(strg(i),'(f17.6)') gbpr(i,iml)
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| 84 | enddo
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| 85 | do i = 4,6
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| 86 | write(strg(i),'(f17.6)') (gbpr(i,iml)*crd)
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| 87 | enddo
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| 88 |
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| 89 | write(iout,'(1x,2a,1x,12a)')
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| 90 | & '@ ',mlfd,(strg(i)(ibegst(strg(i)):),',',i=1,5),
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| 91 | & strg(6)(ibegst(strg(6)):)
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| 92 |
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| 93 | endif
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| 94 |
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| 95 | ifivr = ivrml1(iml)
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| 96 | is = irsml1(iml)-1
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| 97 |
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| 98 | do i = ifivr,ifivr+nvrml(iml)-1
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| 99 |
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| 100 | if (.not.fxvr(i)) then
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| 101 |
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| 102 | write(iout,'(3x,a,i3,1x,a,1x,a,1x,a,1x,f10.3)')
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| 103 | & mlfd,(nursvr(i)-is),':',nmvr(i),':',vlvr(i)*crd
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| 104 | else
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| 105 |
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| 106 | it=ityvr(i)
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| 107 |
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| 108 | if (it.eq.3) then
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| 109 |
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| 110 | write(iout,'(3x,a,i3,1x,a,1x,a,1x,a,1x,f10.3,1x,a)')
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| 111 | & mlfd,(nursvr(i)-is),':',nmvr(i),':',vlvr(i)*crd
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| 112 | & ,' &'
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| 113 | endif
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| 114 |
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| 115 | endif
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| 116 |
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| 117 | enddo ! internal vars
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| 118 |
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| 119 | enddo ! molecules
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| 120 |
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| 121 | end subroutine outvbs
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