source/xdrfpdb/src/xdrf2x1.f

   1       implicit real*8 (a-h,o-z)
   2       integer ihpb(100),jhpb(100)
   3       real*4 coord(3,1000)
   4       real*4 prec,potE,efree,rmsdev,qfrag(100)
   5       real*8 etot
   6       character*80 arg,xfile
   7       character*8 ucase,cfreq
   8       external ucase
   9       logical oneletter
  10       integer rescode
  11       external rescode
  12
  13       ifreq=1
  14       if (iargc().lt.2) then
  15         print '(a)',
  16      &    "Usage: xdrf2x1 cxfile conf [pdbfile]"
  17         stop
  18       endif
  19       call getarg(1,arg)
  20       iext = index(arg,'.cx') - 1
  21       if (iext.lt.0) then
  22         print *,"Error - not a cx file"
  23         stop
  24       endif
  25       print *,"arg ",arg
  26       call getarg(2,cfreq)
  27       read (cfreq,*) iconf
  28       print *,"iconf",iconf
  29       if (iargc().gt.2) then
  30         call getarg(3,pdbfile)
  31       else
  32         xfile=arg(:iext)//'.x'
  33       endif
  34       open(9,file=xfile)
  35
  36       call xdrfopen(ixdrf,arg, "r", iret)
  37       print *,"iret",iret
  38       kk = 0
  39       do while(.true.)
  40        prec=10000.0
  41        isize=0
  42        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
  43        call xdrfint(ixdrf, nss, iret)
  44        do j=1,nss
  45         call xdrfint(ixdrf, ihpb(j), iret)
  46         call xdrfint(ixdrf, jhpb(j), iret)
  47        enddo
  48        call xdrffloat(ixdrf, potE, iret)
  49        if(iret.eq.0) exit
  50        kk = kk + 1
  51        call xdrffloat(ixdrf, efree, iret)
  52        call xdrffloat(ixdrf, rmsdev, iret)
  53        call xdrfint(ixdrf, iscor, iret)
  54        if (kk.eq.iconf) then
  55          print *,"pote",pote," efree",efree," rmsdev",rmsdev
  56
  57          print *,"isize",isize
  58
  59          write (9,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
  60          write (9,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
  61          write (9,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
  62          write (9,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
  63          stop
  64        endif
  65       enddo
  66
  67       end