C
C $Id: rdgroup.F,v 1.4 1998/07/16 16:40:29 jjv5 Exp arjan $
C
C------------------------------------------------------------------------
      subroutine rdgroup(ierror)
C
C     reads in parameters for groups
C
C     GROUP
C       GROUP 1
C         1-32 34
C       GROUP 2
C         33
C       GROUP 3
C         35-73
C     END_GROUP
C
C     the error flag is set to one if any errors are encountered while
C     reading this information.
C
      implicit double precision(a-h,o-z)
#include "divcon.dim"
#include "divcon.h"
C
C     local:
C
      character line*80
      logical range, int, min
C
      range = .false.
      ngroup = 0
      ingroupn(0) = 0
      ir = 0
 100  read(inpt,fmt='(A80)',end=1000) line
      call upcase1(line,80)
      if(index(line,'END_GROUP').ne.0)then
         goto 1000
      elseif(index(line,'GROUP').ne.0)then
         if (range) then
C-RDC             write(iout,'(/" ERROR IN SPECIFICATION OF ",
C-RDC      &           "GROUP ",i4)') ngroup
            ierror = 1
            return
         endif
         ngroup = ngroup + 1
         if (ngroup.gt.maxgroup) then
C-RDC             write(iout,'(/" ERROR: MAXIMUM NUMBER OF GROUPS REACHED.",
C-RDC      &           /" INCREASE MAXGROUP IN divcon.dim AND RECOMPILE")')
            ierror = 1
            return
         endif
         ingroupn(ngroup) = 0
         goto 100
      else
         i = 1
 10      if (i.lt.80) then
            call whatis2(line(i:i), int, min)
            if (int) then
               if (range) then
                  call iatoi(line,i,lstr,inum,ierror)
                  if (ierror.ne.0) return
                  i = lstr + 1
                  n = inum-ingroup(ir)
                  if (ir+n.gt.maxres) then
C-RDC                      write(iout,'(" ERROR: CERTAIN RESIDUES ARE",
C-RDC      &                    " IN MORE THAN ONE GROUP")')
                     ierror = 1
                     return
                  endif
                  do j=1,n
                     ingroup(ir+j) = ingroup(ir)+j
                  enddo
                  ingroupn(ngroup) = ingroupn(ngroup) + n
                  ir = ir + n
                  range = .false.
                  goto 10
               else
                  ir = ir + 1
                  if (ir.gt.maxres) then
C-RDC                      write(iout,'(" ERROR: CERTAIN RESIDUES ARE",
C-RDC      &                    " IN MORE THAN ONE GROUP")')
                     ierror = 1
                     return
                  endif
                  ingroupn(ngroup) = ingroupn(ngroup) + 1
                  call iatoi(line, i, lstr, ingroup(ir),ierror)
                  if (ierror.ne.0) return
                  i = lstr + 1
                  goto 10
               endif
            elseif (min) then
               if (range.or.(ingroupn(ngroup).eq.0)) then
C-RDC                   write(iout,'(/" ERROR IN SPECIFICATION ",
C-RDC      &                 "OF GROUP ",i4)') ngroup
                  ierror = 1
                  return
               else
                  i = i + 1
                  range = .true.
                  goto 10
               endif
            else
               i = i + 1
               goto 10
            endif
         endif

      endif

      goto 100


C     consistency checking: every residue should be in group
C     and every residue should only be in one single group

 1000 if (range) then
C-RDC          write(iout,'(/" ERROR IN SPECIFICATION OF ",
C-RDC      &        "GROUP ",i4)') ngroup
         ierror = 1
         return
      elseif (ngroup.eq.0) then
C-RDC          write(iout,'(/" ERROR: NO GROUPS SPECIFIED")')
         ierror = 1
         return
      endif

C-RDC       write(iout,'(/" GROUP DEFINITIONS:",
C-RDC      &     /" -----------------"/)')
      n = 1
      do i=1,ngroup
         it = ingroupn(i)
         call busort1(ingroupn(i),ingroup(n))
         if (ingroupn(i).eq.0) then
C-RDC             write(iout,'(/" ERROR: GROUP ",i4," IS EMPTY")') i
            ierror = 1
            return
         endif
         id = it-ingroupn(i)
         if (id.ne.0) then
            do ii=n+ingroupn(i),maxres
               ingroup(ii) = ingroup(ii+id)
            enddo
         endif
C     .  check if every residue in a group contains the same number
C     .  of atoms, assume that this is enough to test that every
C     .  residue in a group is the same
         natold = irpnt(ingroup(n)+1)-irpnt(ingroup(n))
         do j=1,ingroupn(i)-1
            nat = irpnt(ingroup(n+j)+1)-irpnt(ingroup(n+j))
            if (nat.ne.natold) then
C-RDC                write(iout,'(/" ERROR: RESIDUE ",I4," AND ",I4,
C-RDC      &              " OF GROUP ",I4," ARE NOT THE SAME")')
C-RDC      &              ingroup(n), ingroup(n+j), i
               ierror = 1
               return
            endif
         enddo
C-RDC          write(iout,'(" GROUP ",I4," (RESIDUE ",i4,"): ")')
C-RDC      &        i, ingroup(n)
C-RDC          write(iout,'(14(1x,i5))') (ingroup(n+j), j=0,ingroupn(i)-1)
         n = n + ingroupn(i)
      enddo
      n = n - 1

      if (ingroup(1).lt.1) then
C-RDC          write(iout,'(/" ERROR: RESIDUE ",i4," DOES NOT EXIST")')
C-RDC      &        ingroup(1)
         ierror = 1
         return
      elseif (ingroup(n).gt.nres) then
C-RDC          write(iout,'(/" ERROR: RESIDUE ",i4," DOES NOT EXIST")')
C-RDC      &        ingroup(n)
         ierror = 1
         return
      endif
      if (n.lt.nres) then
C-RDC          write(iout,'(/" ERROR: SOME RESIDUES ARE NOT IN A GROUP")')
         ierror = 1
         return
      elseif (n.gt.nres) then
C-RDC          write(iout,'(/" ERROR: SOME RESIDUES ARE IN MORE THAN ",
C-RDC      &        "ONE GROUP")')
         ierror = 1
         return
      endif
      do i=2,n
         if (ingroup(i).eq.ingroup(i-1)) then
C-RDC             write(iout,'(/" ERROR: RESIDUE ",i4," IS IN MORE THAN ",
C-RDC      &           "ONE GROUP")') ingroup(i)
            ierror = 1
            return
         endif
      enddo

      end


CC------------------------------------------------------------CC