source/xdrfpdb/src-M/xdrf2pdb1.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,potE,efree,rmsdev
   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
  16       integer rescode
  17       external rescode
  18       logical ilen,iblnk
  19
  20       ifreq=1
  21       if (iargc().lt.4) then
  22         print '(a)',
  23      &    "Usage: xdrf2pdb one/three seqfile cxfile conf [pdbfile]"
  24         stop
  25       endif
  26       call getarg(1,onethree)
  27       onethree = ucase(onethree)
  28       if (onethree.eq.'ONE') then
  29         oneletter = .true.
  30       else if (onethree.eq.'THREE') then
  31         oneletter = .false.
  32       else
  33         print *,"ONE or THREE must be specified"
  34       endif
  35       call getarg(2,seqfile)
  36       open (1,file=seqfile,status='old')
  37       if (oneletter) then
  38         read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
  39    10   continue
  40         nres=i
  41         i=0
  42         do while (.not.iblnk(sequenc(i+1)(1:1)))
  43           i=i+1
  44         enddo
  45         nres=i
  46         do i=1,nres
  47           itype(i)=rescode(i,sequenc(i),1)
  48         enddo
  49       else
  50         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  51    11   continue
  52         nres=i
  53         print *,"nres",nres
  54         do i=1,nres
  55           print *,i," ",sequenc(i)
  56         enddo
  57         print *
  58         i=0
  59         do while (.not.iblnk(sequenc(i+1)(1:1)))
  60           print *,i+1," ",sequenc(i+1)," ",sequenc(i+1)(1:1)
  61           i=i+1
  62         enddo
  63         nres=i
  64         print *,"nres",nres
  65         do i=1,nres
  66           itype(i)=rescode(i,sequenc(i),0)
  67         enddo
  68         print *,(itype(i),i=1,nres)
  69       endif
  70       call getarg(3,arg)
  71       iext = index(arg,'.cx') - 1
  72       if (iext.lt.0) then
  73         print *,"Error - not a cx file"
  74         stop
  75       endif
  76       print *,"arg ",arg
  77       call getarg(4,cfreq)
  78       read (cfreq,*) iconf
  79       print *,"iconf",iconf
  80       if (iargc().gt.4) then
  81         call getarg(5,pdbfile)
  82       else
  83         pdbfile=arg(:iext)//'.pdb'
  84       endif
  85       open(9,file=pdbfile)
  86       nnt = 1
  87       if (itype(1).eq.21) nnt = 2
  88       nct=nres
  89       if (itype(nres).eq.21) nct = nres-1
  90 c      if (nct.eq.nres-1) nres=nres-1
  91 c      if (nnt.eq.2) nres=nres-1
  92
  93       print *,"nres",nres," nnt",nnt," nct",nct
  94
  95       call xdrfopen(ixdrf,arg, "r", iret)
  96       print *,"iret",iret
  97       kk = 0
  98       do while(.true.)
  99        prec=10000.0
 100        isize=0
 101        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 102        call xdrfint(ixdrf, nss, iret)
 103        do j=1,nss
 104         call xdrfint(ixdrf, ihpb(j), iret)
 105         call xdrfint(ixdrf, jhpb(j), iret)
 106        enddo
 107        call xdrffloat(ixdrf, potE, iret)
 108        if(iret.eq.0) exit
 109        kk = kk + 1
 110        call xdrffloat(ixdrf, efree, iret)
 111        call xdrffloat(ixdrf, rmsdev, iret)
 112        call xdrfint(ixdrf, iscor, iret)
 113        if (kk.eq.iconf) then
 114          print *,"pote",pote," efree",efree," rmsdev",rmsdev
 115
 116          print *,"isize",isize
 117
 118          if (isize .ne. nres+nct-nnt+1) then
 119            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 120          endif
 121          do i=1,nres
 122            do j=1,3
 123              c(j,i)=coord(j,i)
 124            enddo
 125          enddo
 126          ii = 0
 127          do i=nnt,nct
 128            ii = ii + 1
 129            do j=1,3
 130              c(j,i+nres)=coord(j,ii+nres)
 131            enddo
 132          enddo
 133          etot=potE
 134          write (tytul,'(a,i6)') "Structure",kk
 135          call pdbout(etot,tytul,9)
 136          stop
 137        endif
 138       enddo
 139
 140       end