source/unres/src_MD-M/xdrf2pdb/xdrf2pdb.f

   1       implicit real*8 (a-h,o-z)
   2       include 'DIMENSIONS'
   3       include 'COMMON.CHAIN'
   4       include 'COMMON.INTERACT'
   5       include 'COMMON.SBRIDGE'
   6       real*4 coord(3,1000)
   7       real*4 prec,time,potE,uconst,t_bath,qfrag(100)
   8       real*8 etot
   9       character*80 arg,seqfile,pdbfile
  10       character*3 sequenc(maxres)
  11       character*50 tytul
  12       character*8 onethree,cfreq
  13       character*8 ucase
  14       external ucase
  15       logical oneletter,iblnk
  16       integer rescode
  17       external rescode
  18
  19       do i=1,maxres
  20        sequenc(i)=''
  21       enddo
  22
  23       ifreq=1
  24       if (iargc().lt.3) then
  25         print '(a)',
  26      &    "Usage: xdrf2pdb one/three seqfile cxfile [freq] [pdbfile]"
  27         stop
  28       endif
  29       call getarg(1,onethree)
  30       onethree = ucase(onethree)
  31       if (onethree.eq.'ONE') then
  32         oneletter = .true.
  33       else if (onethree.eq.'THREE') then
  34         oneletter = .false.
  35       else
  36         print *,"ONE or THREE must be specified"
  37       endif
  38       call getarg(2,seqfile)
  39       open (1,file=seqfile,status='old')
  40       if (oneletter) then
  41         read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
  42    10   continue
  43         nres=i
  44         i=0
  45         do while (.not.iblnk(sequenc(i+1)(1:1)))
  46           i=i+1
  47         enddo
  48         nres=i
  49         do i=1,nres
  50           itype(i)=rescode(i,sequenc(i),1)
  51         enddo
  52       else
  53         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  54    11   continue
  55         nres=i
  56         i=0
  57         do while (.not.iblnk(sequenc(i+1)(1:1)))
  58           print *,sequenc(i+1)
  59           i=i+1
  60         enddo
  61         nres=i
  62         do i=1,nres
  63           itype(i)=rescode(i,sequenc(i),0)
  64         enddo
  65       endif
  66       call getarg(3,arg)
  67       iext = index(arg,'.cx') - 1
  68       if (iext.lt.0) then
  69         print *,"Error - not a cx file"
  70         stop
  71       endif
  72       if (iargc().gt.3) then
  73         call getarg(4,cfreq)
  74         read (cfreq,*) ifreq
  75       endif
  76       if (iargc().gt.4) then
  77         call getarg(5,pdbfile)
  78       else
  79         pdbfile=arg(:iext)//'.pdb'
  80       endif
  81       open(9,file=pdbfile)
  82       nnt = 1
  83       if (itype(1).eq.21) nnt = 2
  84       nct=nres
  85       if (itype(nres).eq.21) nct = nres-1
  86
  87       call xdrfopen_(ixdrf,arg, "r", iret)
  88
  89       kk = 0
  90       do while(.true.)
  91        call xdrffloat_(ixdrf, time, iret)
  92        if(iret.eq.0) exit
  93        kk = kk + 1
  94        call xdrffloat_(ixdrf, potE, iret)
  95        call xdrffloat_(ixdrf, uconst, iret)
  96        call xdrffloat_(ixdrf, t_bath, iret)
  97        call xdrfint_(ixdrf, nss, iret)
  98        do j=1,nss
  99         call xdrfint_(ixdrf, ihpb(j), iret)
 100         call xdrfint_(ixdrf, jhpb(j), iret)
 101        enddo
 102        call xdrfint_(ixdrf, nfrag, iret)
 103        do i=1,nfrag
 104         call xdrffloat_(ixdrf, qfrag(i), iret)
 105        enddo
 106        prec=10000.0
 107
 108        isize=0
 109        call xdrf3dfcoord_(ixdrf, coord, isize, prec, iret)
 110
 111
 112 c       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
 113 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 114 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 115 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 116        if (mod(kk,ifreq).eq.0) then
 117          if (isize .ne. nres + nct - nnt + 1) then
 118            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 119          endif
 120          do i=1,nres
 121            do j=1,3
 122              c(j,i)=coord(j,i)
 123            enddo
 124          enddo
 125          ii = 0
 126          do i=nnt,nct
 127            ii = ii + 1
 128            do j=1,3
 129              c(j,i+nres)=coord(j,ii+nres)
 130            enddo
 131          enddo
 132          etot=potE
 133          write (tytul,'(a,i6)') "Structure",kk
 134          call pdbout(etot,tytul,9)
 135        endif
 136       enddo
 137
 138       end