gather_atom_fragment_count Subroutine

  1. mimic_data_collect.f90
  2. mimic_data_collect
  3. gather_atom_fragment_count

public subroutine gather_atom_fragment_count(this, fragment_count, fragment_data)

get the number of atoms per each fragment in the system

Arguments

TypeIntentOptionalAttributesName
class(mimic_communicator), intent(inout) :: this
integer, intent(in), dimension(:):: fragment_count

number of fragments per each code
integer, intent(inout), dimension(:, :):: fragment_data

number of atoms per fragment per code

Contents

Source Code

gather_atom_fragment_count

Source Code

subroutine gather_atom_fragment_count(this, fragment_count, fragment_data)

    class(mimic_communicator), intent(inout) :: this
    !> number of fragments per each code
    integer, dimension(:), intent(in) :: fragment_count
    !> number of atoms per fragment per code
    integer, dimension(:, :), intent(inout) :: fragment_data

    integer :: n_code
    integer(kind=i32), dimension(:), allocatable, target :: atoms_fragment

    fragment_data(:, :) = -1

    do n_code = 1, this%num_clients
        allocate(atoms_fragment(fragment_count(n_code)))
        call this%send_command(MCL_SEND_NUM_ATOMS_IN_FRAGMENTS, n_code)
        call mcl_receive(atoms_fragment, fragment_count(n_code), MCL_DATA, n_code)
        fragment_data(1 : size(atoms_fragment), n_code) = atoms_fragment
        deallocate(atoms_fragment)
    end do

end subroutine gather_atom_fragment_count