source/xdrfpdb/src-M/xdrf2pdb.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
  13       character*8 ucase
  14       external ucase
  15       logical oneletter
  16       integer rescode
  17       external rescode
  18       logical iblnk
  19       external iblnk
  20
  21       ifreq=1
  22       is=1
  23       ie=1000000000
  24       if (iargc().lt.3) then
  25         print '(2a)',
  26      &    "Usage: xdrf2pdb one/three seqfile cxfile [freq]",
  27      &    " [start] [end] [pdbfile]"
  28         stop
  29       endif
  30       call getarg(1,onethree)
  31       onethree = ucase(onethree)
  32       if (onethree.eq.'ONE') then
  33         oneletter = .true.
  34       else if (onethree.eq.'THREE') then
  35         oneletter = .false.
  36       else
  37         print *,"ONE or THREE must be specified"
  38       endif
  39       call getarg(2,seqfile)
  40       open (1,file=seqfile,status='old')
  41       if (oneletter) then
  42         read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
  43    10   continue
  44         nres=i
  45         i=0
  46         do while (.not.iblnk(sequenc(i+1)(1:1)))
  47           i=i+1
  48         enddo
  49         nres=i
  50         do i=1,nres
  51           itype(i)=rescode(i,sequenc(i),1)
  52         enddo
  53       else
  54         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
  55    11   continue
  56         nres=i
  57         i=0
  58         do while (.not.iblnk(sequenc(i+1)(1:1)))
  59           i=i+1
  60         enddo
  61         nres=i
  62         do i=1,nres
  63           itype(i)=rescode(i,sequenc(i),0)
  64         enddo
  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,cfreq)
  78         read (cfreq,*) is
  79       endif
  80       if (iargc().gt.5) then
  81         call getarg(6,cfreq)
  82         read (cfreq,*) ie
  83       endif
  84       if (iargc().gt.6) then
  85         call getarg(7,pdbfile)
  86       else
  87         pdbfile=arg(:iext)//'.pdb'
  88       endif
  89       open(9,file=pdbfile)
  90       nnt = 1
  91       if (itype(1).eq.21) nnt = 2
  92       nct=nres
  93       if (itype(nres).eq.21) nct = nres-1
  94       print *,"nnt",nnt," nct",nct
  95       print *,"file",arg
  96       call xdrfopen(ixdrf,arg, "r", iret)
  97       if (iret.eq.0) stop
  98       print *,"iret",iret
  99       print *,"is",is," ie",ie
 100       kk = 0
 101       do while(is.eq.0 .or. kk.lt.ie)
 102        call xdrffloat(ixdrf, time, iret)
 103        print *,"time",time," iret",iret
 104        if(iret.eq.0) exit
 105        kk = kk + 1
 106        call xdrffloat(ixdrf, potE, iret)
 107        call xdrffloat(ixdrf, uconst, iret)
 108        print *,"potE",potE," uconst",uconst
 109        call xdrffloat(ixdrf, t_bath, iret)
 110        print *,"t_bath",t_bath
 111 C#ifdef NEWUNRES
 112        call xdrffloat(ixdrf, uconst_back, iret)
 113 C#endif
 114        print *,"uconst_back",uconst_back
 115 C       call xdrffloat(ixdrf, t_bath, iret)
 116 C       print *,"t_bath",t_bath
 117        call xdrfint(ixdrf, nss, iret)
 118        do j=1,nss
 119         call xdrfint(ixdrf, ihpb(j), iret)
 120         call xdrfint(ixdrf, jhpb(j), iret)
 121        enddo
 122        print *,"nss",nss
 123 C       call xdrffloat(ixdrf, t_bath, iret)
 124 C       print *,"t_bath",t_bath
 125        call xdrfint(ixdrf, nfrag, iret)
 126        do i=1,nfrag
 127         call xdrffloat(ixdrf, qfrag(i), iret)
 128        enddo
 129        print *,"nfrag",nfrag
 130        prec=10000.0
 131
 132        isize=0
 133        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 134
 135
 136 c       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
 137 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 138 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
 139 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
 140        if (kk.ge.is .and. mod(kk,ifreq).eq.0) then
 141          if (isize .ne. nres+nct-nnt+1) then
 142            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
 143          endif
 144          do i=1,nres
 145            do j=1,3
 146              c(j,i)=coord(j,i)
 147            enddo
 148          enddo
 149          ii = 0
 150          do i=nnt,nct
 151            ii = ii + 1
 152            do j=1,3
 153              c(j,i+nres)=coord(j,ii+nres)
 154            enddo
 155          enddo
 156          etot=potE
 157          write (tytul,'(a,i6,a,f8.3)') "Structure",kk,"Temp",t_bath
 158          call pdbout(etot,tytul,9)
 159        endif
 160       enddo
 161
 162       end