Merge branch 'devel' into feature-ga

[unres.git] / source / xdrfpdb / src / xdrf2pdb1.f

diff --git a/source/xdrfpdb/src/xdrf2pdb1.f b/source/xdrfpdb/src/xdrf2pdb1.f
deleted file mode 100644 (file)
index f41d0a0..0000000
--- a/source/xdrfpdb/src/xdrf2pdb1.f
+++ /dev/null
@@ -1,139 +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,potE,efree,rmsdev
-      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
-      integer rescode
-      external rescode
-      
-      ifreq=1
-      if (iargc().lt.4) then
-        print '(a)',
-     &    "Usage: xdrf2pdb one/three seqfile cxfile conf [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
-        print *,"nres",nres
-        do i=1,nres
-          print *,i," ",sequenc(i)
-        enddo
-        print *
-        i=0
-        do while (.not.iblnk(sequenc(i+1)(1:1)))
-          print *,i+1," ",sequenc(i+1)," ",sequenc(i+1)(1:1)
-          i=i+1
-        enddo 
-        nres=i
-        print *,"nres",nres
-        do i=1,nres
-          itype(i)=rescode(i,sequenc(i),0)
-        enddo
-        print *,(itype(i),i=1,nres)
-      endif
-      call getarg(3,arg)
-      iext = index(arg,'.cx') - 1
-      if (iext.lt.0) then
-        print *,"Error - not a cx file"
-        stop
-      endif
-      print *,"arg ",arg
-      call getarg(4,cfreq)
-      read (cfreq,*) iconf
-      print *,"iconf",iconf
-      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
-c      if (nct.eq.nres-1) nres=nres-1
-c      if (nnt.eq.2) nres=nres-1
-
-      print *,"nres",nres," nnt",nnt," nct",nct
-
-      call xdrfopen(ixdrf,arg, "r", iret)
-      print *,"iret",iret 
-      kk = 0
-      do while(.true.) 
-       prec=10000.0
-       isize=0
-       call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
-       call xdrfint(ixdrf, nss, iret) 
-       do j=1,nss
-        call xdrfint(ixdrf, ihpb(j), iret)
-        call xdrfint(ixdrf, jhpb(j), iret)
-       enddo
-       call xdrffloat(ixdrf, potE, iret)
-       if(iret.eq.0) exit
-       kk = kk + 1
-       call xdrffloat(ixdrf, efree, iret)
-       call xdrffloat(ixdrf, rmsdev, iret)
-       call xdrfint(ixdrf, iscor, iret)
-       if (kk.eq.iconf) then
-         print *,"pote",pote," efree",efree," rmsdev",rmsdev
-
-         print *,"isize",isize
-
-         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)
-         stop
-       endif
-      enddo
-     
-      end