source/xdrfpdb/src/xdrf2x.F

   1       real coord(3,2000)
   2       real prec,time,potE,uconst,t_bath,qfrag(100)
   3       integer ihpb(100),jhpb(100)
   4       character*80 arg,ctime_start /"0"/,ctime_end /"1000000000"/,
   5      &  cfreq /"1"/
   6       integer time_start,time_end,freq
   7
   8       call getarg(1,arg)
   9       if (iargc().eq.0) stop
  10       if (iargc().gt.1) then
  11         call getarg(2,ctime_start)
  12         read (ctime_start,*) time_start
  13       else
  14         time_start=0.0d0
  15       endif
  16       if (iargc().gt.2) then
  17         call getarg(3,ctime_end)
  18         read (ctime_end,*) time_end
  19       else
  20         time_end=1.0d10
  21       endif
  22       if (iargc().gt.3) then
  23         call getarg(4,cfreq)
  24         read (cfreq,*) freq
  25       else
  26         freq=1
  27       endif
  28
  29       call xdrfopen(ixdrf,arg, "r", iret)
  30
  31       licz=0
  32       do while(.true.)
  33        call xdrffloat(ixdrf, time, iret)
  34 c       print *,"time",time," iret",iret
  35        if(iret.eq.0) exit
  36        kk = kk + 1
  37        call xdrffloat(ixdrf, potE, iret)
  38        call xdrffloat(ixdrf, uconst, iret)
  39 c       print *,"potE",potE," uconst",uconst
  40 #ifdef NEWUNRES
  41        call xdrffloat(ixdrf, uconst_back, iret)
  42 #endif
  43 c       print *,"uconst_back",uconst_back
  44        call xdrffloat(ixdrf, t_bath, iret)
  45 c       print *,"t_bath",t_bath
  46        call xdrfint(ixdrf, nss, iret)
  47        do j=1,nss
  48         call xdrfint(ixdrf, ihpb(j), iret)
  49         call xdrfint(ixdrf, jhpb(j), iret)
  50        enddo
  51 c       print *,"nss",nss
  52        call xdrfint(ixdrf, nfrag, iret)
  53        do i=1,nfrag
  54         call xdrffloat(ixdrf, qfrag(i), iret)
  55        enddo
  56        prec=10000.0
  57
  58        isize=0
  59        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
  60
  61        licz=licz+1
  62 c       print *,licz,time_start,time_end,freq,mod(licz,freq)
  63        if (licz.gt.time_end) exit
  64        if (licz.ge.time_start .and. mod(licz,freq).eq.0) then
  65        write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
  66        write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
  67        write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
  68        write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
  69        endif
  70       enddo
  71
  72       end