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 <<<<<<< HEAD
  18       logical oneletter,iblnk
  19 =======
  20       logical oneletter, iblnk
  21 >>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
  22       integer rescode
  23       external rescode
  24
  25       pi = 4.0d0*datan(1.0d0)
  26       deg2rad=pi/180.0d0
  27       rad2deg=1.0d0/deg2rad
  28
  29       ifreq=1
  30       is=1
  31       ie=1000000000
  32       if (iargc().lt.3) then
  33         print '(2a)',
  34      &    "Usage: xdrf2ang one/three seqfile cxfile [freq]",
  35      &    " [start] [end] [angfile]"
  36         stop
  37       endif
  38       call getarg(1,onethree)
  39       onethree = ucase(onethree)
  40       if (onethree.eq.'ONE') then
  41         oneletter = .true.
  42       else if (onethree.eq.'THREE') then
  43         oneletter = .false.
  44       else
  45         print *,"ONE or THREE must be specified"
  46       endif
  47       call getarg(2,seqfile)
  48       open (1,file=seqfile,status='old')
  49       if (oneletter) then
  50         read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
  51    10   continue
  52         nres=i
  53         i=0
  54         do while (.not.iblnk(sequenc(i+1)(1:1)))
  55 c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0) )
  56           i=i+1
  57         enddo
  58         nres=i
  59         do i=1,nres
  60           itype(i)=rescode(i,sequenc(i),1)
  61         enddo
  62       else
  63         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  64    11   continue
  65         nres=i
  66         i=0
  67         do while (.not.iblnk(sequenc(i+1)(1:1)))
  68 c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0) )
  69           i=i+1
  70         enddo
  71         nres=i
  72         do i=1,nres
  73           itype(i)=rescode(i,sequenc(i),0)
  74         enddo
  75       endif
  76       call getarg(3,arg)
  77       iext = index(arg,'.cx') - 1
  78       if (iext.lt.0) then
  79         print *,"Error - not a cx file"
  80         stop
  81       endif
  82       if (iargc().gt.3) then
  83         call getarg(4,cfreq)
  84         read (cfreq,*) ifreq
  85       endif
  86       if (iargc().gt.4) then
  87         call getarg(5,cfreq)
  88         read (cfreq,*) is
  89       endif
  90       if (iargc().gt.5) then
  91         call getarg(6,cfreq)
  92         read (cfreq,*) ie
  93       endif
  94       if (iargc().gt.6) then
  95         call getarg(7,angfile)
  96       else
  97         angfile=arg(:iext)//'.ang'
  98       endif
  99       open(9,file=angfile)
 100       nnt = 1
 101       if (itype(1).eq.21) nnt = 2
 102       nct=nres
 103       if (itype(nres).eq.21) nct = nres-1
 104       print *,"nnt",nnt," nct",nct
 105       print *,"file",arg
 106       call xdrfopen(ixdrf,arg, "r", iret)
 107       if (iret.eq.0) stop
 108       print *,"iret",iret
 109       print *,"is",is," ie",ie
 110       kk = 0
 111       do while(is.eq.0 .or. kk.lt.ie)
 112 c       call xdrfint(ixdrf, ic, iret)
 113 c       print *,ic
 114        call xdrffloat(ixdrf, time, iret)
 115        print *,"time",time," iret",iret
 116        if(iret.eq.0) exit
 117        kk = kk + 1
 118        call xdrffloat(ixdrf, potE, iret)
 119        call xdrffloat(ixdrf, uconst, iret)
 120        call xdrffloat(ixdrf, uconst_back, iret)
 121 c       print *,"potE",potE," uconst",uconst," uconst_back",uconst_back
 122        call xdrffloat(ixdrf, t_bath, iret)
 123 c       print *,"t_bath",t_bath
 124        call xdrfint(ixdrf, nss, iret)
 125 c       print *,"nss",nss
 126        do j=1,nss
 127         call xdrfint(ixdrf, ihpb(j), iret)
 128         call xdrfint(ixdrf, jhpb(j), iret)
 129        enddo
 130        call xdrfint(ixdrf, nfrag, iret)
 131 c       print *,"nfrag",nfrag
 132        do i=1,nfrag
 133         call xdrffloat(ixdrf, qfrag(i), iret)
 134        enddo
 135        prec=10000.0
 136
 137        isize=0
 138        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 139
 140
 141 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 142 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 143 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 144        if (mod(kk,ifreq).eq.0) then
 145          if (isize .ne. nres+nct-nnt+1) then
 146            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 147          endif
 148          write (9,'(i10,e15.8,2e15.5,f12.5)') kk,time,potE,uconst,t_bath
 149          do i=1,nres
 150            do j=1,3
 151              c(j,i)=coord(j,i)
 152            enddo
 153          enddo
 154          ii = 0
 155          do i=nnt,nct
 156            ii = ii + 1
 157            do j=1,3
 158              c(j,i+nres)=coord(j,ii+nres)
 159            enddo
 160          enddo
 161          etot=potE
 162          do i=2,nres-2
 163            write (9,'(a3,1x,2f10.3)')
 164      &       restyp(itype(i)),alpha(i-1,i,i+1)*rad2deg,
 165      &       beta(i-1,i,i+1,i+2)*rad2deg
 166          enddo
 167          write (9,'(a3,1x,f10.3)')
 168      &       restyp(itype(nres-1)),alpha(nres-2,nres-1,nres)*rad2deg
 169        endif
 170       enddo
 171
 172       end