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(3,2*maxres)
   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       logical oneletter,iblnk
  17       integer rescode
  18       external rescode
  19
  20       ifreq=1
  21       if (iargc().lt.5) then
  22         print '(2a)',
  23      &   "Usage: xdrf2pdb-m one/three seqfile cxfile ntraj itraj",
  24      &   " [pdbfile] [freq]"
  25         stop
  26       endif
  27       call getarg(1,onethree)
  28       onethree = ucase(onethree)
  29       if (onethree.eq.'ONE') then
  30         oneletter = .true.
  31       else if (onethree.eq.'THREE') then
  32         oneletter = .false.
  33       else
  34         print *,"ONE or THREE must be specified"
  35       endif
  36       call getarg(2,seqfile)
  37       open (1,file=seqfile,status='old')
  38       if (oneletter) then
  39         read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
  40    10   continue
  41         nres=i
  42         i=0
  43         do while (.not.iblnk(sequenc(i+1)(1:1)))
  44 c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
  45           i=i+1
  46         enddo
  47         nres=i
  48         do i=1,nres
  49           itype(i)=rescode(i,sequenc(i),1)
  50         enddo
  51       else
  52         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  53    11   continue
  54         nres=i
  55         i=0
  56         do while (.not.iblnk(sequenc(i+1)(1:1)))
  57 c        do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
  58           i=i+1
  59         enddo
  60         nres=i
  61         do i=1,nres
  62           itype(i)=rescode(i,sequenc(i),0)
  63         enddo
  64         print *,nres
  65         print '(20(a3,1x))',(sequenc(i),i=1,nres)
  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       call getarg(4,cntraj)
  74       read (cntraj,*) ntraj
  75       call getarg(5,citraj)
  76       read (citraj,*) itraj
  77       if (iargc().gt.5) then
  78         call getarg(6,pdbfile)
  79       else
  80         write(licz,'(bz,i3.3)') itraj
  81         pdbfile=arg(:iext)//'_'//licz//'.pdb'
  82       endif
  83       if (iargc().gt.6) then
  84         call getarg(7,cfreq)
  85         read (cfreq,*) ifreq
  86       endif
  87 c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
  88       open(9,file=pdbfile)
  89       nnt = 1
  90       if (itype(1).eq.21) nnt = 2
  91       nct=nres
  92       if (itype(nres).eq.21) nct = nres-1
  93       print *,"nnt",nnt," nct",nct
  94       call xdrfopen(ixdrf,arg, "r", iret)
  95       kk = 0
  96       do while(.true.)
  97        call xdrffloat(ixdrf, time, iret)
  98        print *,"time",time," iret",iret
  99        if(iret.eq.0) exit
 100        kk = kk + 1
 101        call xdrffloat(ixdrf, potE, iret)
 102        call xdrffloat(ixdrf, uconst, iret)
 103        call xdrffloat(ixdrf, t_bath, iret)
 104        print *,"potE",potE," uconst",uconst," t_bath",t_bath
 105 c
 106 c uconst_back not written in MREMD.F code
 107 c#ifdef NEWUNRES
 108 c       call xdrffloat(ixdrf, uconst_back, iret)
 109 c       print *,"uconst_back",uconst_back
 110 c#endif
 111        call xdrfint(ixdrf, nss, iret)
 112        do j=1,nss
 113         call xdrfint(ixdrf, ihpb(j), iret)
 114         call xdrfint(ixdrf, jhpb(j), iret)
 115        enddo
 116        print *,"nss",nss
 117        print *,"   ",(ihpb(j),"-",jhpb(j),j=1,nss)
 118        call xdrfint(ixdrf, nfrag, iret)
 119        call xdrfint(ixdrf, iset, iret)
 120        do i=1,nfrag
 121         call xdrffloat(ixdrf, qfrag(i), iret)
 122        enddo
 123        print *,"nfrag",nfrag,"iset",iset
 124        prec=10000.0
 125
 126        isize=0
 127        print *," call xdrf3coord"
 128        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 129        print *,"isize",isize
 130
 131 c       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
 132 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 133 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 134 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 135        if (mod(kk/ntraj,ifreq).eq.0 .and. mod(kk,ntraj).eq.itraj) then
 136          if (isize .ne. nres+nct-nnt+1) then
 137            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 138          endif
 139          do i=1,nres
 140            do j=1,3
 141              c(j,i)=coord(j,i)
 142            enddo
 143          enddo
 144          ii = 0
 145          do i=nnt,nct
 146            ii = ii + 1
 147            do j=1,3
 148              c(j,i+nres)=coord(j,ii+nres)
 149            enddo
 150          enddo
 151          etot=potE
 152          write (tytul,'(a,i6)') "Structure",kk
 153          call pdbout(etot,tytul,9)
 154        endif
 155       enddo
 156
 157       end