source/xdrfpdb/src-M/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       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           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           i=i+1
  57         enddo
  58         nres=i
  59         do i=1,nres
  60           itype(i)=rescode(i,sequenc(i),0)
  61         enddo
  62         print *,nres
  63         print '(20(a3,1x))',(sequenc(i),i=1,nres)
  64       endif
  65       call getarg(3,arg)
  66       iext = index(arg,'.cx') - 1
  67       if (iext.lt.0) then
  68         print *,"Error - not a cx file"
  69         stop
  70       endif
  71       call getarg(4,cntraj)
  72       read (cntraj,*) ntraj
  73       call getarg(5,citraj)
  74       read (citraj,*) itraj
  75       if (iargc().gt.5) then
  76         call getarg(6,pdbfile)
  77       else
  78         write(licz,'(bz,i3.3)') itraj
  79         pdbfile=arg(:iext)//'_'//licz//'.pdb'
  80       endif
  81       if (iargc().gt.6) then
  82         call getarg(7,cfreq)
  83         read (cfreq,*) ifreq
  84       endif
  85 c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
  86       open(9,file=pdbfile)
  87       nnt = 1
  88       if (itype(1).eq.ntyp1) nnt = 2
  89       nct=nres
  90       if (itype(nres).eq.ntyp1) nct = nres-1
  91       print *,"nnt",nnt," nct",nct
  92       call xdrfopen(ixdrf,arg, "r", iret)
  93       kk = 0
  94       do while(.true.)
  95        call xdrffloat(ixdrf, time, iret)
  96        if(iret.eq.0) exit
  97        kk = kk + 1
  98        call xdrffloat(ixdrf, potE, iret)
  99        call xdrffloat(ixdrf, uconst, iret)
 100 c#ifdef NEWUNRES
 101 c       call xdrffloat(ixdrf, uconst_back, iret)
 102 c#endif
 103        call xdrffloat(ixdrf, t_bath, iret)
 104        call xdrfint(ixdrf, nss, iret)
 105        do j=1,nss
 106         call xdrfint(ixdrf, ihpb(j), iret)
 107         call xdrfint(ixdrf, jhpb(j), iret)
 108        enddo
 109        call xdrfint(ixdrf, nfrag, iret)
 110        call xdrfint(ixdrf, iset, iret)
 111        do i=1,nfrag
 112         call xdrffloat(ixdrf, qfrag(i), iret)
 113        enddo
 114        prec=10000.0
 115 c       print *,'nss=',nss,'nfrag=',nfrag,'iset=',iset
 116        isize=0
 117        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 118
 119
 120 c       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
 121 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 122 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 123 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 124        if (mod(kk/ntraj,ifreq).eq.0 .and. mod(kk,ntraj).eq.itraj) then
 125          if (isize .ne. nres+nct-nnt+1) then
 126            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 127          endif
 128          do i=1,nres
 129            do j=1,3
 130              c(j,i)=coord(j,i)
 131            enddo
 132          enddo
 133          ii = 0
 134          do i=nnt,nct
 135            ii = ii + 1
 136            do j=1,3
 137              c(j,i+nres)=coord(j,ii+nres)
 138            enddo
 139          enddo
 140          etot=potE
 141          write (tytul,'(a1,i6,a8,f6.1,a6,f10.1)') "#",kk," t_bath ",
 142      &             t_bath, " time ",time
 143          call pdbout(etot,tytul,9)
 144        endif
 145       enddo
 146
 147       end