source/xdrfpdb/xdrf2x.F90

   1       program xdrf2x
   2       use geometry_data, only: nfrag
   3       use energy_data, only: nss,uconst_back
   4
   5       implicit none
   6       real(kind=4) :: coord(3,2000)
   7       real(kind=4) :: prec,time,potE,uconst,t_bath,qfrag(100)
   8       integer :: ihpb(100),jhpb(100)
   9       character(len=80) :: arg,ctime_start,&!=(/"0"/),&
  10                            ctime_end,&!=(/"1000000000"/),&
  11                            cfreq!=(/"1"/)
  12       real(kind=8) :: time_start,time_end
  13       integer :: i,j,k,kk,licz,isize,freq
  14       integer :: iret,ixdrf
  15
  16       ctime_start="0"
  17       ctime_end="1000000000"
  18       cfreq="1"
  19       call getarg(1,arg)
  20       if (iargc().eq.0) stop
  21       if (iargc().gt.1) then
  22         call getarg(2,ctime_start)
  23         read (ctime_start,*) time_start
  24       else
  25         time_start=0.0d0
  26       endif
  27       if (iargc().gt.2) then
  28         call getarg(3,ctime_end)
  29         read (ctime_end,*) time_end
  30       else
  31         time_end=1.0d10
  32       endif
  33       if (iargc().gt.3) then
  34         call getarg(4,cfreq)
  35         read (cfreq,*) freq
  36       else
  37         freq=1
  38       endif
  39
  40       call xdrfopen(ixdrf,arg, "r", iret)
  41
  42       licz=0
  43       do while(.true.)
  44        call xdrffloat(ixdrf, time, iret)
  45 !       print *,"time",time," iret",iret
  46        if(iret.eq.0) exit
  47        kk = kk + 1
  48        call xdrffloat(ixdrf, potE, iret)
  49        call xdrffloat(ixdrf, uconst, iret)
  50 !       print *,"potE",potE," uconst",uconst
  51 #ifdef NEWUNRES
  52        call xdrffloat(ixdrf, uconst_back, iret)
  53 #endif
  54 !       print *,"uconst_back",uconst_back
  55        call xdrffloat(ixdrf, t_bath, iret)
  56 !       print *,"t_bath",t_bath
  57        call xdrfint(ixdrf, nss, iret)
  58        do j=1,nss
  59         call xdrfint(ixdrf, ihpb(j), iret)
  60         call xdrfint(ixdrf, jhpb(j), iret)
  61        enddo
  62 !       print *,"nss",nss
  63        call xdrfint(ixdrf, nfrag, iret)
  64        do i=1,nfrag
  65         call xdrffloat(ixdrf, qfrag(i), iret)
  66        enddo
  67        prec=10000.0
  68
  69        isize=0
  70        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
  71
  72        licz=licz+1
  73 !       print *,licz,time_start,time_end,freq,mod(licz,freq)
  74        if (licz.gt.time_end) exit
  75        if (licz.ge.time_start .and. mod(licz,freq).eq.0) then
  76        write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
  77        write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
  78        write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
  79        write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
  80        endif
  81       enddo
  82
  83       end