[e40e335] | 1 | ! **************************************************************
|
---|
| 2 | !
|
---|
| 3 | ! This file contains the subroutines: outvar
|
---|
| 4 | !
|
---|
| 5 | ! Copyright 2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 6 | ! Shura Hayryan, Chin-Ku
|
---|
| 7 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 8 | c Jan H. Meinke, Sandipan Mohanty
|
---|
| 9 | !
|
---|
| 10 | ! **************************************************************
|
---|
| 11 |
|
---|
| 12 | subroutine outvar(nml,fileName)
|
---|
| 13 |
|
---|
| 14 | !--------------------------------------------------------------------
|
---|
| 15 | ! Output of variables of the current protein conformation
|
---|
| 16 | !-
|
---|
| 17 | ! nml != 0 : molecule index
|
---|
| 18 | ! nml = 0 : all molecules
|
---|
| 19 | ! fileName = '' : write to standard output
|
---|
| 20 | ! fileName != '' : write into file with name
|
---|
| 21 | !
|
---|
| 22 | ! CALLS: iendst,iopfil,ibegst,nursvr
|
---|
| 23 | !-------------------------------------------------------------------
|
---|
| 24 |
|
---|
| 25 | include 'INCL.H'
|
---|
| 26 |
|
---|
| 27 | character*(*) fileName
|
---|
| 28 |
|
---|
| 29 | if (nml.lt.0.or.nml.gt.ntlml) then
|
---|
| 30 | write(*,*) ' outvar> No such molecule #',nml,' !'
|
---|
| 31 | return
|
---|
| 32 | endif
|
---|
| 33 |
|
---|
| 34 | if (ibegst(fileName).gt.0) then
|
---|
| 35 | iout = 98
|
---|
| 36 | open(iout, file=fileName, status='unknown')
|
---|
| 37 | else
|
---|
| 38 | iout = 6
|
---|
| 39 | endif
|
---|
| 40 |
|
---|
| 41 | call outvbs(nml, iout)
|
---|
| 42 |
|
---|
| 43 | if (iout.ne.6) close(iout)
|
---|
| 44 |
|
---|
| 45 | return
|
---|
| 46 | end
|
---|
| 47 |
|
---|
| 48 | subroutine outvbs(nml, iout)
|
---|
| 49 |
|
---|
| 50 | include 'INCL.H'
|
---|
| 51 |
|
---|
| 52 | character mlfd*7,strg(6)*17
|
---|
| 53 |
|
---|
| 54 | if (nml.lt.0.or.nml.gt.ntlml) then
|
---|
| 55 | write(*,*) ' outvbs> No such molecule #',nml,' !'
|
---|
| 56 | return
|
---|
| 57 | elseif (nml.gt.0) then
|
---|
| 58 | im1 = nml
|
---|
| 59 | im2 = nml
|
---|
| 60 | else
|
---|
| 61 | im1 = 1
|
---|
| 62 | im2 = ntlml
|
---|
| 63 | endif
|
---|
| 64 |
|
---|
| 65 | do iml = im1,im2
|
---|
| 66 |
|
---|
| 67 | write(mlfd,'(i4,a3)') iml,' : '
|
---|
| 68 |
|
---|
| 69 | ! --------------------------------- global pars.
|
---|
| 70 |
|
---|
| 71 | if ( gbpr(1,iml).ne.zero
|
---|
| 72 | # .or.gbpr(2,iml).ne.zero
|
---|
| 73 | # .or.gbpr(3,iml).ne.zero
|
---|
| 74 | # .or.gbpr(4,iml).ne.zero
|
---|
| 75 | # .or.gbpr(5,iml).ne.zero
|
---|
| 76 | # .or.gbpr(6,iml).ne.zero ) then
|
---|
| 77 |
|
---|
| 78 | do i = 1,3
|
---|
| 79 | write(strg(i),'(f17.6)') gbpr(i,iml)
|
---|
| 80 | enddo
|
---|
| 81 | do i = 4,6
|
---|
| 82 | write(strg(i),'(f17.6)') (gbpr(i,iml)*crd)
|
---|
| 83 | enddo
|
---|
| 84 |
|
---|
| 85 | write(iout,'(1x,2a,1x,12a)')
|
---|
| 86 | # '@ ',mlfd,(strg(i)(ibegst(strg(i)):),',',i=1,5),
|
---|
| 87 | # strg(6)(ibegst(strg(6)):)
|
---|
| 88 |
|
---|
| 89 | endif
|
---|
| 90 |
|
---|
| 91 | ifivr = ivrml1(iml)
|
---|
| 92 | is = irsml1(iml)-1
|
---|
| 93 |
|
---|
| 94 | do i = ifivr,ifivr+nvrml(iml)-1
|
---|
| 95 |
|
---|
| 96 | if (.not.fxvr(i)) then
|
---|
| 97 |
|
---|
| 98 | write(iout,'(3x,a,i3,1x,a,1x,a,1x,a,1x,f10.3)')
|
---|
| 99 | # mlfd,(nursvr(i)-is),':',nmvr(i),':',vlvr(i)*crd
|
---|
| 100 | else
|
---|
| 101 |
|
---|
| 102 | it=ityvr(i)
|
---|
| 103 |
|
---|
| 104 | if (it.eq.3) then
|
---|
| 105 |
|
---|
| 106 | write(iout,'(3x,a,i3,1x,a,1x,a,1x,a,1x,f10.3,1x,a)')
|
---|
| 107 | # mlfd,(nursvr(i)-is),':',nmvr(i),':',vlvr(i)*crd
|
---|
| 108 | # ,' &'
|
---|
| 109 | endif
|
---|
| 110 |
|
---|
| 111 | endif
|
---|
| 112 |
|
---|
| 113 | enddo ! internal vars
|
---|
| 114 |
|
---|
| 115 | enddo ! molecules
|
---|
| 116 |
|
---|
| 117 | end subroutine outvbs
|
---|