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