write_xyz.f90

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module write_xyz
 
  use kinds
  use derived_types
  use constants
  use shared_data
  use analytics
 
  implicit none
 
  contains
 
  subroutine xyz_writer(filename, configuration, setup, trajectory)
    ! Simulation setup information
    type(run_params), intent(in) :: setup
 
    ! Data to write to file
    !integer(array_int), dimension(:,:,:,:), allocatable, intent(in) :: configuration
    integer(array_int), dimension(:,:,:,:), intent(in) :: configuration
 
    ! Option to open existing xyz file and append new configuration to the end
    logical, optional :: trajectory
 
    ! Sizes of grid
    integer, dimension(4) :: grid_sizes
 
    ! Filename to which to write
    character(len=*), intent(in) :: filename
 
    integer :: n_particles, i, j, k, l
    logical :: exist
    real(real64), dimension(3) :: pos
 
    n_particles = total_particle_count(setup, configuration)
 
    grid_sizes = shape(configuration)
 
    ! Check if we want to open new xyz, overwrite existing xyz or append existing xyz file
    if (present(trajectory)) then
 
      if (trajectory) then
        inquire(file=filename, exist=exist)
        if (exist) then
          open(7, file=filename, status="old", position="append", action="write")
        else
          open(7, file=filename, status="new", action="write")
        end if      
      end if
 
    else ! open xyz (if exists, will ovrewrite)
 
      open(unit=7, file=filename)
 
    endif  
 
    write(7, *) n_particles
 
    write(7,*) 'Lattice="',setup%lattice_parameter*setup%n_1, 0.0, 0.0 , &
                   &   0.0, setup%lattice_parameter*setup%n_2, 0.0 , &
                   &   0.0, 0.0, setup%lattice_parameter*setup%n_3,     '"'
 
!    if (present(trajectory)) then
!      if (trajectory) then
!        write(7,*) 'Lattice="',setup%lattice_parameter*setup%n_1, 0.0, 0.0 , &
!                       &   0.0, setup%lattice_parameter*setup%n_2, 0.0 , &
!                       &   0.0, 0.0, setup%lattice_parameter*setup%n_3,     '"'
!      end if          
!    else           
!      write(7,*) ''
!    end if
 
    do i=1, grid_sizes(1)
      do j=1, grid_sizes(2)
        do k=1, grid_sizes(3)
          do l=1, grid_sizes(4)
            if (configuration(i,j,k,l) .eq. 0) cycle
            pos = real(j-1)*setup%lattice_vectors(1,:) + &
                  real(k-1)*setup%lattice_vectors(2,:) + &
                  real(l-1)*setup%lattice_vectors(3,:) + &
                  real(i)*setup%basis_vectors
            pos = pos*setup%lattice_parameter
            write(7,*) setup%species_names(configuration(i,j,k,l)), pos(1),pos(2),pos(3)
          end do
        end do
      end do
    end do
 
    close(unit=7)
 
  end subroutine xyz_writer
   
end module write_xyz