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