source/xdrfpdb/src/xdrf2pdb-m.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(3,5000)
   7       real*4 prec,time,potE,uconst,t_bath,qfrag(100)
   8       real*8 etot
   9       character*80 arg,seqfile,pdbfile
  10       character*3 sequenc(maxres)
  11       character*50 tytul
  12       character*8 onethree,cfreq,cntraj,citraj
  13       character*8 ucase
  14       external ucase
  15       logical oneletter, iblnk
  16       integer rescode
  17       external rescode
  18
  19       ifreq=1
  20       if (iargc().lt.3) then
  21         print '(2a)',
  22      &   "Usage: xdrf2pdb-m one/three seqfile cxfile [freq] [pdbfile] ",
  23      &    " [ntraj] [itraj]"
  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 c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
  44           i=i+1
  45         enddo
  46         nres=i
  47         do i=1,nres
  48           itype(i)=rescode(i,sequenc(i),1)
  49         enddo
  50       else
  51         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  52    11   continue
  53         nres=i
  54         i=0
  55         do while (.not.iblnk(sequenc(i+1)(1:1)))
  56 c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
  57           i=i+1
  58         enddo
  59         nres=i
  60         do i=1,nres
  61           itype(i)=rescode(i,sequenc(i),0)
  62         enddo
  63         print *,nres
  64         print '(a3,1x)',(sequenc(i),i=1,nres)
  65       endif
  66       call getarg(3,arg)
  67       iext = index(arg,'.cx') - 1
  68       if (iext.lt.0) then
  69         print *,"Error - not a cx file"
  70         stop
  71       endif
  72       if (iargc().gt.3) then
  73         call getarg(4,cfreq)
  74         read (cfreq,*) ifreq
  75       endif
  76       if (iargc().gt.4) then
  77         call getarg(5,pdbfile)
  78       else
  79         pdbfile=arg(:iext)//'.pdb'
  80       endif
  81       if (iargc().gt.5) then
  82         call getarg(6,cntraj)
  83         read (cntraj,*) ntraj
  84       else
  85         ntraj=1
  86       endif
  87       if (iargc().gt.6) then
  88         call getarg(7,citraj)
  89         read (citraj,*) itraj
  90       else
  91         itraj=1
  92       endif
  93       print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
  94       open(9,file=pdbfile)
  95       nnt = 1
  96       if (itype(1).eq.21) nnt = 2
  97       nct=nres
  98       if (itype(nres).eq.21) nct = nres-1
  99       print *,"nnt",nnt," nct",nct
 100       call xdrfopen(ixdrf,arg, "r", iret)
 101       kk = 0
 102       do while(.true.)
 103        call xdrffloat(ixdrf, time, iret)
 104        if(iret.eq.0) exit
 105        kk = kk + 1
 106        call xdrffloat(ixdrf, potE, iret)
 107        call xdrffloat(ixdrf, uconst, iret)
 108        call xdrffloat(ixdrf, t_bath, iret)
 109        print *,"potE",potE," uconst",uconst," t_bath",t_bath
 110 #ifdef NEWUNRES
 111        call xdrffloat(ixdrf, uconst_back, iret)
 112 #endif
 113        print *,"uconst_back",uconst_back
 114        call xdrfint(ixdrf, nss, iret)
 115        do j=1,nss
 116         call xdrfint(ixdrf, ihpb(j), iret)
 117         call xdrfint(ixdrf, jhpb(j), iret)
 118        enddo
 119        call xdrfint(ixdrf, nfrag, iret)
 120        do i=1,nfrag
 121         call xdrffloat(ixdrf, qfrag(i), iret)
 122        enddo
 123        prec=10000.0
 124
 125        isize=0
 126        print *," call xdrf3coord"
 127        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 128
 129
 130 c       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
 131 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 132 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 133 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 134        if (mod(kk/ntraj,ifreq).eq.0 .and. mod(kk,ntraj).eq.itraj) then
 135          if (isize .ne. nres+nct-nnt+1) then
 136            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 137          endif
 138          do i=1,nres
 139            do j=1,3
 140              c(j,i)=coord(j,i)
 141            enddo
 142          enddo
 143          ii = 0
 144          do i=nnt,nct
 145            ii = ii + 1
 146            do j=1,3
 147              c(j,i+nres)=coord(j,ii+nres)
 148            enddo
 149          enddo
 150          etot=potE
 151          write (tytul,'(a,i6)') "Structure",kk
 152          call pdbout(etot,tytul,9)
 153        endif
 154       enddo
 155
 156       end