Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel

[unres.git] / source / unres / src_MD-M / xdrf2pdb / xdrf2pdb.f

diff --git a/source/unres/src_MD-M/xdrf2pdb/xdrf2pdb.f b/source/unres/src_MD-M/xdrf2pdb/xdrf2pdb.f
deleted file mode 100644 (file)
index 01d1fd7..0000000
--- a/source/unres/src_MD-M/xdrf2pdb/xdrf2pdb.f
+++ /dev/null
@@ -1,138 +0,0 @@
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.INTERACT'
-      include 'COMMON.SBRIDGE'
-      real*4 coord(3,1000)
-      real*4 prec,time,potE,uconst,t_bath,qfrag(100)
-      real*8 etot
-      character*80 arg,seqfile,pdbfile
-      character*3 sequenc(maxres)
-      character*50 tytul
-      character*8 onethree,cfreq
-      character*8 ucase
-      external ucase
-      logical oneletter,iblnk
-      integer rescode
-      external rescode
-      
-      do i=1,maxres
-       sequenc(i)=''
-      enddo
-
-      ifreq=1
-      if (iargc().lt.3) then
-        print '(a)',
-     &    "Usage: xdrf2pdb one/three seqfile cxfile [freq] [pdbfile]"
-        stop
-      endif
-      call getarg(1,onethree)
-      onethree = ucase(onethree)
-      if (onethree.eq.'ONE') then
-        oneletter = .true.
-      else if (onethree.eq.'THREE') then
-        oneletter = .false.
-      else
-        print *,"ONE or THREE must be specified"
-      endif
-      call getarg(2,seqfile)
-      open (1,file=seqfile,status='old')
-      if (oneletter) then
-        read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
-   10   continue
-        nres=i
-        i=0
-        do while (.not.iblnk(sequenc(i+1)(1:1)))
-          i=i+1
-        enddo 
-        nres=i
-        do i=1,nres
-          itype(i)=rescode(i,sequenc(i),1)
-        enddo
-      else
-        read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
-   11   continue
-        nres=i
-        i=0
-        do while (.not.iblnk(sequenc(i+1)(1:1)))
-          print *,sequenc(i+1)
-          i=i+1
-        enddo 
-        nres=i
-        do i=1,nres
-          itype(i)=rescode(i,sequenc(i),0)
-        enddo
-      endif
-      call getarg(3,arg)
-      iext = index(arg,'.cx') - 1
-      if (iext.lt.0) then
-        print *,"Error - not a cx file"
-        stop
-      endif
-      if (iargc().gt.3) then
-        call getarg(4,cfreq)
-        read (cfreq,*) ifreq
-      endif
-      if (iargc().gt.4) then
-        call getarg(5,pdbfile)
-      else
-        pdbfile=arg(:iext)//'.pdb'
-      endif
-      open(9,file=pdbfile)
-      nnt = 1
-      if (itype(1).eq.21) nnt = 2
-      nct=nres
-      if (itype(nres).eq.21) nct = nres-1
-
-      call xdrfopen_(ixdrf,arg, "r", iret)
-       
-      kk = 0
-      do while(.true.) 
-       call xdrffloat_(ixdrf, time, iret)
-       if(iret.eq.0) exit
-       kk = kk + 1
-       call xdrffloat_(ixdrf, potE, iret)
-       call xdrffloat_(ixdrf, uconst, iret)
-       call xdrffloat_(ixdrf, t_bath, iret)
-       call xdrfint_(ixdrf, nss, iret) 
-       do j=1,nss
-        call xdrfint_(ixdrf, ihpb(j), iret)
-        call xdrfint_(ixdrf, jhpb(j), iret)
-       enddo
-       call xdrfint_(ixdrf, nfrag, iret)
-       do i=1,nfrag
-        call xdrffloat_(ixdrf, qfrag(i), iret)
-       enddo
-       prec=10000.0
-
-       isize=0
-       call xdrf3dfcoord_(ixdrf, coord, isize, prec, iret)
-
-
-c       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
-c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
-c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
-c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
-       if (mod(kk,ifreq).eq.0) then
-         if (isize .ne. nres + nct - nnt + 1) then
-           print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
-         endif
-         do i=1,nres
-           do j=1,3
-             c(j,i)=coord(j,i)
-           enddo
-         enddo
-         ii = 0
-         do i=nnt,nct
-           ii = ii + 1 
-           do j=1,3
-             c(j,i+nres)=coord(j,ii+nres)
-           enddo
-         enddo
-         etot=potE
-         write (tytul,'(a,i6)') "Structure",kk
-         call pdbout(etot,tytul,9)
-       endif
-      enddo
-     
-      end