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

[unres.git] / source / xdrfpdb / src / xdrf2x1.f

diff --git a/source/xdrfpdb/src/xdrf2x1.f b/source/xdrfpdb/src/xdrf2x1.f
deleted file mode 100644 (file)
index 53f8fb0..0000000
--- a/source/xdrfpdb/src/xdrf2x1.f
+++ /dev/null
@@ -1,67 +0,0 @@
-      implicit real*8 (a-h,o-z)
-      integer ihpb(100),jhpb(100)
-      real*4 coord(3,1000)
-      real*4 prec,potE,efree,rmsdev,qfrag(100)
-      real*8 etot
-      character*80 arg,xfile
-      character*8 ucase,cfreq
-      external ucase
-      logical oneletter
-      integer rescode
-      external rescode
-      
-      ifreq=1
-      if (iargc().lt.2) then
-        print '(a)',
-     &    "Usage: xdrf2x1 cxfile conf [pdbfile]"
-        stop
-      endif
-      call getarg(1,arg)
-      iext = index(arg,'.cx') - 1
-      if (iext.lt.0) then
-        print *,"Error - not a cx file"
-        stop
-      endif
-      print *,"arg ",arg
-      call getarg(2,cfreq)
-      read (cfreq,*) iconf
-      print *,"iconf",iconf
-      if (iargc().gt.2) then
-        call getarg(3,pdbfile)
-      else
-        xfile=arg(:iext)//'.x'
-      endif
-      open(9,file=xfile)
-
-      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
-
-         write (9,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
-         write (9,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
-         write (9,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
-         write (9,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
-         stop
-       endif
-      enddo
-     
-      end