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