source/xdrfpdb/src/xdrf2ang-old.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       include 'COMMON.NAMES'
   7       include 'COMMON.GEO'
   8       real*4 coord(3,1000)
   9       real*4 prec,time,potE,uconst,t_bath,qfrag(100)
  10       real*8 etot
  11       character*80 arg,seqfile,angfile
  12       character*3 sequenc(maxres)
  13       character*50 tytul
  14       character*8 onethree,cfreq
  15       character*8 ucase
  16       external ucase
  17       logical oneletter
  18       integer rescode
  19       external rescode
  20
  21       pi = 4.0d0*datan(1.0d0)
  22       deg2rad=pi/180.0d0
  23       rad2deg=1.0d0/deg2rad
  24
  25       ifreq=1
  26       if (iargc().lt.3) then
  27         print '(a)',
  28      &    "Usage: xdrf2pdb one/three seqfile cxfile [freq] [angfile]"
  29         stop
  30       endif
  31       call getarg(1,onethree)
  32       onethree = ucase(onethree)
  33       if (onethree.eq.'ONE') then
  34         oneletter = .true.
  35       else if (onethree.eq.'THREE') then
  36         oneletter = .false.
  37       else
  38         print *,"ONE or THREE must be specified"
  39       endif
  40       call getarg(2,seqfile)
  41       open (1,file=seqfile,status='old')
  42       if (oneletter) then
  43         read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
  44    10   continue
  45         nres=i
  46         i=0
  47         do while (.not.iblnk(sequenc(i+1)(1:1)))
  48           i=i+1
  49         enddo
  50         nres=i
  51         do i=1,nres
  52           itype(i)=rescode(i,sequenc(i),1)
  53         enddo
  54       else
  55         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  56    11   continue
  57         nres=i
  58         i=0
  59         do while (.not.iblnk(sequenc(i+1)(1:1)))
  60           i=i+1
  61         enddo
  62         nres=i
  63         do i=1,nres
  64           itype(i)=rescode(i,sequenc(i),0)
  65         enddo
  66       endif
  67       call getarg(3,arg)
  68       iext = index(arg,'.cx') - 1
  69       if (iext.lt.0) then
  70         print *,"Error - not a cx file"
  71         stop
  72       endif
  73       if (iargc().gt.3) then
  74         call getarg(4,cfreq)
  75         read (cfreq,*) ifreq
  76       endif
  77       if (iargc().gt.4) then
  78         call getarg(5,angfile)
  79       else
  80         angfile=arg(:iext)//'.ang'
  81       endif
  82       open(9,file=angfile)
  83       nnt = 1
  84       if (itype(1).eq.21) nnt = 2
  85       nct=nres
  86       if (itype(nres).eq.21) nct = nres-1
  87
  88       call xdrfopen(ixdrf,arg, "r", iret)
  89       print *,"iret",iret
  90       kk = 0
  91       do while(.true.)
  92 c       call xdrfint(ixdrf, ic, iret)
  93 c       print *,ic
  94        call xdrffloat(ixdrf, time, iret)
  95        if(iret.eq.0) exit
  96        kk = kk + 1
  97        call xdrffloat(ixdrf, potE, iret)
  98 c       call xdrffloat(ixdrf, uconst, iret)
  99        call xdrffloat(ixdrf, uconst_back, iret)
 100        call xdrffloat(ixdrf, t_bath, 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 xdrfint(ixdrf, nfrag, iret)
 107        do i=1,nfrag
 108         call xdrffloat(ixdrf, qfrag(i), iret)
 109        enddo
 110        prec=10000.0
 111
 112        isize=0
 113        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 114
 115
 116 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 117 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 118 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 119        if (mod(kk,ifreq).eq.0) then
 120          if (isize .ne. nres+nct-nnt+1) then
 121            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 122          endif
 123          write (9,'(i10,e15.8,2e15.5,f12.5)') kk,time,potE,uconst,t_bath
 124          do i=1,nres
 125            do j=1,3
 126              c(j,i)=coord(j,i)
 127            enddo
 128          enddo
 129          ii = 0
 130          do i=nnt,nct
 131            ii = ii + 1
 132            do j=1,3
 133              c(j,i+nres)=coord(j,ii+nres)
 134            enddo
 135          enddo
 136          etot=potE
 137          do i=2,nres-2
 138            write (9,'(a3,1x,2f10.3)')
 139      &       restyp(itype(i)),alpha(i-1,i,i+1)*rad2deg,
 140      &       beta(i-1,i,i+1,i+2)*rad2deg
 141          enddo
 142          write (9,'(a3,1x,f10.3)')
 143      &       restyp(itype(nres-1)),alpha(nres-2,nres-1,nres)*rad2deg
 144        endif
 145       enddo
 146
 147       end