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*3 licz
  14       character*8 ucase
  15       external ucase
  16 <<<<<<< HEAD
  17       logical oneletter,iblnk
  18 =======
  19       logical oneletter, iblnk
  20 >>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1
  21       integer rescode
  22       external rescode
  23
  24       ifreq=1
  25       if (iargc().lt.5) then
  26         print '(2a)',
  27      &   "Usage: xdrf2pdb-m one/three seqfile cxfile ntraj itraj",
  28      &   " [pdbfile] [freq]"
  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 c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
  49           i=i+1
  50         enddo
  51         nres=i
  52         do i=1,nres
  53           itype(i)=rescode(i,sequenc(i),1)
  54         enddo
  55       else
  56         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  57    11   continue
  58         nres=i
  59         i=0
  60         do while (.not.iblnk(sequenc(i+1)(1:1)))
  61 c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
  62           i=i+1
  63         enddo
  64         nres=i
  65         do i=1,nres
  66           itype(i)=rescode(i,sequenc(i),0)
  67         enddo
  68         print *,nres
  69         print '(20(a3,1x))',(sequenc(i),i=1,nres)
  70       endif
  71       call getarg(3,arg)
  72       iext = index(arg,'.cx') - 1
  73       if (iext.lt.0) then
  74         print *,"Error - not a cx file"
  75         stop
  76       endif
  77       call getarg(4,cntraj)
  78       read (cntraj,*) ntraj
  79       call getarg(5,citraj)
  80       read (citraj,*) itraj
  81       if (iargc().gt.5) then
  82         call getarg(6,pdbfile)
  83       else
  84         write(licz,'(bz,i3.3)') itraj
  85         pdbfile=arg(:iext)//'_'//licz//'.pdb'
  86       endif
  87       if (iargc().gt.6) then
  88         call getarg(7,cfreq)
  89         read (cfreq,*) ifreq
  90       endif
  91 c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
  92       open(9,file=pdbfile)
  93       nnt = 1
  94       if (itype(1).eq.21) nnt = 2
  95       nct=nres
  96       if (itype(nres).eq.21) nct = nres-1
  97       print *,"nnt",nnt," nct",nct
  98       call xdrfopen(ixdrf,arg, "r", iret)
  99       kk = 0
 100       do while(.true.)
 101        call xdrffloat(ixdrf, time, iret)
 102        if(iret.eq.0) exit
 103        kk = kk + 1
 104        call xdrffloat(ixdrf, potE, iret)
 105        call xdrffloat(ixdrf, uconst, iret)
 106        call xdrffloat(ixdrf, t_bath, iret)
 107        print *,"potE",potE," uconst",uconst," t_bath",t_bath
 108 #ifdef NEWUNRES
 109        call xdrffloat(ixdrf, uconst_back, iret)
 110 #endif
 111        print *,"uconst_back",uconst_back
 112        call xdrfint(ixdrf, nss, iret)
 113        do j=1,nss
 114         call xdrfint(ixdrf, ihpb(j), iret)
 115         call xdrfint(ixdrf, jhpb(j), iret)
 116        enddo
 117        call xdrfint(ixdrf, nfrag, iret)
 118        do i=1,nfrag
 119         call xdrffloat(ixdrf, qfrag(i), iret)
 120        enddo
 121        prec=10000.0
 122
 123        isize=0
 124        print *," call xdrf3coord"
 125        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 126
 127
 128 c       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
 129 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 130 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 131 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 132        if (mod(kk/ntraj,ifreq).eq.0 .and. mod(kk,ntraj).eq.itraj) then
 133          if (isize .ne. nres+nct-nnt+1) then
 134            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 135          endif
 136          do i=1,nres
 137            do j=1,3
 138              c(j,i)=coord(j,i)
 139            enddo
 140          enddo
 141          ii = 0
 142          do i=nnt,nct
 143            ii = ii + 1
 144            do j=1,3
 145              c(j,i+nres)=coord(j,ii+nres)
 146            enddo
 147          enddo
 148          etot=potE
 149          write (tytul,'(a,i6)') "Structure",kk
 150          call pdbout(etot,tytul,9)
 151        endif
 152       enddo
 153
 154       end