tobar.f90

!  
!  Written by Leandro Martínez, 2009-2011.
!  Copyright (c) 2009-2018, Leandro Martínez, Jose Mario Martinez,
!  Ernesto G. Birgin.
!  
! subroutine tobar: moves molecules to their baricentres
!

subroutine tobar()
      
  use sizes
  use compute_data, only : coor, ntype, natoms, idfirst
  implicit none
  integer :: idatom, itype, iatom
  double precision :: xcm, ycm, zcm

  do itype = 1, ntype
    idatom = idfirst(itype) - 1
    xcm = 0.d0
    ycm = 0.d0
    zcm = 0.d0
    do iatom = 1, natoms(itype)
      idatom = idatom + 1
      xcm = xcm + coor(idatom,1)
      ycm = ycm + coor(idatom,2)
      zcm = zcm + coor(idatom,3)
    end do
    xcm = xcm / natoms(itype)
    ycm = ycm / natoms(itype)
    zcm = zcm / natoms(itype)
    idatom = idfirst(itype) - 1
    do iatom = 1, natoms(itype)
      idatom = idatom + 1
      coor(idatom,1) = coor(idatom,1) - xcm
      coor(idatom,2) = coor(idatom,2) - ycm
      coor(idatom,3) = coor(idatom,3) - zcm
    end do
  end do

  return                                                 
end subroutine tobar