source/xdrfpdb/src/xdrf2ang.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(3,2*maxres)
   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       is=1
  27       ie=1000000000
  28       if (iargc().lt.3) then
  29         print '(2a)',
  30      &    "Usage: xdrf2ang one/three seqfile cxfile [freq]",
  31      &    " [start] [end] [angfile]"
  32         stop
  33       endif
  34       call getarg(1,onethree)
  35       onethree = ucase(onethree)
  36       if (onethree.eq.'ONE') then
  37         oneletter = .true.
  38       else if (onethree.eq.'THREE') then
  39         oneletter = .false.
  40       else
  41         print *,"ONE or THREE must be specified"
  42       endif
  43       call getarg(2,seqfile)
  44       open (1,file=seqfile,status='old')
  45       if (oneletter) then
  46         read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
  47    10   continue
  48         nres=i
  49         i=0
  50         do while (.not.iblnk(sequenc(i+1)(1:1)))
  51           i=i+1
  52         enddo
  53         nres=i
  54         do i=1,nres
  55           itype(i)=rescode(i,sequenc(i),1)
  56         enddo
  57       else
  58         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  59    11   continue
  60         nres=i
  61         i=0
  62         do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0) )
  63           i=i+1
  64         enddo
  65         nres=i
  66         do i=1,nres
  67           itype(i)=rescode(i,sequenc(i),0)
  68         enddo
  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       if (iargc().gt.3) then
  77         call getarg(4,cfreq)
  78         read (cfreq,*) ifreq
  79       endif
  80       if (iargc().gt.4) then
  81         call getarg(5,cfreq)
  82         read (cfreq,*) is
  83       endif
  84       if (iargc().gt.5) then
  85         call getarg(6,cfreq)
  86         read (cfreq,*) ie
  87       endif
  88       if (iargc().gt.6) then
  89         call getarg(7,angfile)
  90       else
  91         angfile=arg(:iext)//'.ang'
  92       endif
  93       open(9,file=angfile)
  94       nnt = 1
  95       if (itype(1).eq.21) nnt = 2
  96       nct=nres
  97       if (itype(nres).eq.21) nct = nres-1
  98       print *,"nnt",nnt," nct",nct
  99       print *,"file",arg
 100       call xdrfopen(ixdrf,arg, "r", iret)
 101       if (iret.eq.0) stop
 102       print *,"iret",iret
 103       print *,"is",is," ie",ie
 104       kk = 0
 105       do while(is.eq.0 .or. kk.lt.ie)
 106 c       call xdrfint(ixdrf, ic, iret)
 107 c       print *,ic
 108        call xdrffloat(ixdrf, time, iret)
 109        print *,"time",time," iret",iret
 110        if(iret.eq.0) exit
 111        kk = kk + 1
 112        call xdrffloat(ixdrf, potE, iret)
 113        call xdrffloat(ixdrf, uconst, iret)
 114        call xdrffloat(ixdrf, uconst_back, iret)
 115 c       print *,"potE",potE," uconst",uconst," uconst_back",uconst_back
 116        call xdrffloat(ixdrf, t_bath, iret)
 117 c       print *,"t_bath",t_bath
 118        call xdrfint(ixdrf, nss, iret)
 119 c       print *,"nss",nss
 120        do j=1,nss
 121         call xdrfint(ixdrf, ihpb(j), iret)
 122         call xdrfint(ixdrf, jhpb(j), iret)
 123        enddo
 124        call xdrfint(ixdrf, nfrag, iret)
 125 c       print *,"nfrag",nfrag
 126        do i=1,nfrag
 127         call xdrffloat(ixdrf, qfrag(i), iret)
 128        enddo
 129        prec=10000.0
 130
 131        isize=0
 132        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 133
 134
 135 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 136 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 137 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 138        if (mod(kk,ifreq).eq.0) then
 139          if (isize .ne. nres+nct-nnt+1) then
 140            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 141          endif
 142          write (9,'(i10,e15.8,2e15.5,f12.5)') kk,time,potE,uconst,t_bath
 143          do i=1,nres
 144            do j=1,3
 145              c(j,i)=coord(j,i)
 146            enddo
 147          enddo
 148          ii = 0
 149          do i=nnt,nct
 150            ii = ii + 1
 151            do j=1,3
 152              c(j,i+nres)=coord(j,ii+nres)
 153            enddo
 154          enddo
 155          etot=potE
 156          do i=2,nres-2
 157            write (9,'(a3,1x,2f10.3)')
 158      &       restyp(itype(i)),alpha(i-1,i,i+1)*rad2deg,
 159      &       beta(i-1,i,i+1,i+2)*rad2deg
 160          enddo
 161          write (9,'(a3,1x,f10.3)')
 162      &       restyp(itype(nres-1)),alpha(nres-2,nres-1,nres)*rad2deg
 163        endif
 164       enddo
 165
 166       end