source/unres/src_MD-M/random_multi_chain/random.f

   1       implicit none
   2       double precision vec(3,1000,20),xtemp,ytemp,ztemp
   3 cc vector is in the sequence: position, number of atom, number of chain
   4        character*80 inname,outname,incontrol
   5        character*8 junk
   6        character*3 atype(1000),restyp(1000),atyptemp,resttemp,chain
   7        integer natoms,i,ncopies,atnum,renum(1000),irestemp,actatom
   8        integer unres,k,j,nrep
   9        double precision occupan(1000),tempfact(1000),occutemp,temptemp
  10        call getarg(1,inname)
  11        call getarg(2,outname)
  12        call getarg(3,incontrol)
  13       k=18
  14       call RNUNF(k)
  15       write (*,*) k
  16         open (6,file=incontrol, status='old')
  17        read (6,*) natoms,ncopies,unres
  18        open (1,file=inname, status='old')
  19         if (unres.eq.0) then
  20        do i=1,natoms
  21         read (1,*) junk,atnum,atyptemp,resttemp,chain,irestemp,xtemp,
  22      &ytemp, ztemp,occutemp,temptemp
  23         vec(1,i,1)=xtemp
  24         vec(2,i,1)=ytemp
  25         vec(3,i,1)=ztemp
  26         atype(i)=atyptemp
  27         restyp(i)=resttemp
  28         renum(i)=irestemp
  29         occupan(i)=occutemp
  30         tempfact(i)=temptemp
  31        enddo
  32         endif
  33         if (unres.ne.0) then
  34         do i=1,natoms
  35         read (1,*) junk,atnum,atyptemp,resttemp,irestemp,xtemp,ytemp,
  36      &ztemp
  37         vec(1,i,1)=xtemp
  38         vec(2,i,1)=ytemp
  39         vec(3,i,1)=ztemp
  40         atype(i)=atyptemp
  41         restyp(i)=resttemp
  42         occupan(i)=1.0
  43         tempfact(i)=10.0
  44         renum(i)=irestemp
  45         enddo
  46         endif
  47        write (*,*) "end of reading"
  48        open (4,file=outname)
  49        junk="ATOM     "
  50        do k=1,ncopies
  51          if (k.eq.1) chain=" A"
  52          do i=1,natoms
  53          actatom=natoms*(k-1)+i
  54          write (4,'(a8,i3,a4,a4,a2,i3,f12.3,2f8.3,2f6.2)') junk, actatom
  55      &, atype(i),restyp(i),chain,
  56      &renum(i), (vec(j,i,k),j=1,3),occupan(i),tempfact(i)
  57          enddo
  58       write (4,'(a3)') "TER"
  59       enddo
  60       end
  61