metropolis_output.f90

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module metropolis_output
 
  use kinds
  use shared_data
  use analytics
 
  implicit none
 
  private
 
  public :: diagnostics_writer, energy_trajectory_writer,              &
            asro_trajectory_writer
 
  contains
 
  subroutine energy_trajectory_writer(filename, step_number, energy)
 
    character(len=*), intent(in) :: filename
    integer :: step_number
    real(real64) :: energy
    logical :: exist
 
    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")
      write(7, *) '# step_number E'
    end if
 
    write(7,"(I13,x,f20.10,x)") step_number, energy
 
    close(7)
 
  end subroutine energy_trajectory_writer
 
  subroutine asro_trajectory_writer(filename, step_number, asro)
 
    character(len=*), intent(in) :: filename
    integer :: step_number, i, j, k
    integer, dimension(3) :: asro_size
    real(real64), dimension(:,:,:) :: asro
    logical :: exist
 
    asro_size = shape(asro)
 
    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")
      write(7, *) '# step_number ASRO'
    end if
 
    write(7,"(I13,x,f20.10,x)", advance='no') step_number
 
    do k=1, asro_size(3)
      do j=1, asro_size(2)
        do i=1, asro_size(1)
          write(7,"(f8.5,x)", advance='no') asro(i,j,k)
        end do
      end do
    end do
 
    write(7,"(x)", advance='yes')
 
    close(7)
 
  end subroutine asro_trajectory_writer
 
  subroutine diagnostics_writer(filename, temps, energies, C, acceptance)
 
    ! Filename to which to write
    character(len=*), intent(in) :: filename
 
    real(real64), allocatable, dimension(:), intent(in) :: &
                            temps, energies, c, acceptance
 
    integer :: i, n_steps
 
    n_steps = size(energies)
 
    open(unit=7, file=filename)
 
    write(7, *) '# T E C acceptance_rate'
 
    do i=1, n_steps
      write(7,'(F8.1,2X,F24.15,2X,F24.15,2X,F6.4)') temps(i), energies(i), c(i), acceptance(i)
    end do
 
    close(7)
 
  end subroutine diagnostics_writer
   
end module metropolis_output