kim_model_create_module.f90

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!
! KIM-API: An API for interatomic models
! Copyright (c) 2013--2022, Regents of the University of Minnesota.
! All rights reserved.
!
! Contributors:
!    Ryan S. Elliott
!
! SPDX-License-Identifier: LGPL-2.1-or-later
!
! This library is free software; you can redistribute it and/or
! modify it under the terms of the GNU Lesser General Public
! License as published by the Free Software Foundation; either
! version 2.1 of the License, or (at your option) any later version.
!
! This library is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
! Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public License
! along with this library; if not, write to the Free Software Foundation,
! Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
!

!
! Release: This file is part of the kim-api.git repository.
!

module kim_model_create_module
  use, intrinsic :: iso_c_binding
  implicit none
  private

  public &
    ! Derived types
    kim_model_create_handle_type, &
    ! Constants
    kim_model_create_null_handle, &
    ! Routines
    operator(.eq.), &
    operator(.ne.), &
    kim_set_model_numbering, &
    kim_set_influence_distance_pointer, &
    kim_set_neighbor_list_pointers, &
    kim_set_routine_pointer, &
    kim_set_species_code, &
    kim_set_parameter_pointer, &
    kim_set_model_buffer_pointer, &
    kim_set_units, &
    kim_convert_unit, &
    kim_log_entry, &
    kim_to_string

  type, bind(c) :: kim_model_create_handle_type
    type(c_ptr) :: p = c_null_ptr
  end type kim_model_create_handle_type

  type(kim_model_create_handle_type), protected, save &
    :: kim_model_create_null_handle

  interface operator(.eq.)
    module procedure kim_model_create_handle_equal
  end interface operator(.eq.)

  interface operator(.ne.)
    module procedure kim_model_create_handle_not_equal
  end interface operator(.ne.)

  interface kim_set_model_numbering
    module procedure kim_model_create_set_model_numbering
  end interface kim_set_model_numbering

  interface kim_set_influence_distance_pointer
    module procedure kim_model_create_set_influence_distance_pointer
  end interface kim_set_influence_distance_pointer

  interface kim_set_neighbor_list_pointers
    module procedure kim_model_create_set_neighbor_list_pointers
  end interface kim_set_neighbor_list_pointers

  interface kim_set_routine_pointer
    module procedure kim_model_create_set_routine_pointer
  end interface kim_set_routine_pointer

  interface kim_set_species_code
    module procedure kim_model_create_set_species_code
  end interface kim_set_species_code

  interface kim_set_parameter_pointer
    module procedure kim_model_create_set_parameter_pointer_integer
    module procedure kim_model_create_set_parameter_pointer_double
  end interface kim_set_parameter_pointer

  interface kim_set_model_buffer_pointer
    module procedure kim_model_create_set_model_buffer_pointer
  end interface kim_set_model_buffer_pointer

  interface kim_set_units
    module procedure kim_model_create_set_units
  end interface kim_set_units

  interface kim_convert_unit
    module procedure kim_model_create_convert_unit
  end interface kim_convert_unit

  interface kim_log_entry
    module procedure kim_model_create_log_entry
  end interface kim_log_entry

  interface kim_to_string
    module procedure kim_model_create_to_string
  end interface kim_to_string

contains
  logical recursive function kim_model_create_handle_equal(lhs, rhs)
    implicit none
    type(kim_model_create_handle_type), intent(in) :: lhs
    type(kim_model_create_handle_type), intent(in) :: rhs

    if ((.not. c_associated(lhs%p)) .and. (.not. c_associated(rhs%p))) then
      kim_model_create_handle_equal = .true.
    else
      kim_model_create_handle_equal = c_associated(lhs%p, rhs%p)
    end if
  end function kim_model_create_handle_equal

  logical recursive function kim_model_create_handle_not_equal(lhs, rhs)
    implicit none
    type(kim_model_create_handle_type), intent(in) :: lhs
    type(kim_model_create_handle_type), intent(in) :: rhs

    kim_model_create_handle_not_equal = .not. (lhs == rhs)
  end function kim_model_create_handle_not_equal

  recursive subroutine kim_model_create_set_model_numbering( &
    model_create_handle, numbering, ierr)
    use kim_numbering_module, only: kim_numbering_type
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      integer(c_int) recursive function set_model_numbering( &
        model_create, numbering) &
        bind(c, name="KIM_ModelCreate_SetModelNumbering")
        use, intrinsic :: iso_c_binding
        use kim_numbering_module, only: kim_numbering_type
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
        type(kim_numbering_type), intent(in), value :: numbering
      end function set_model_numbering
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    type(kim_numbering_type), intent(in) :: numbering
    integer(c_int), intent(out) :: ierr
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    ierr = set_model_numbering(model_create, numbering)
  end subroutine kim_model_create_set_model_numbering

  recursive subroutine kim_model_create_set_influence_distance_pointer( &
    model_create_handle, influence_distance)
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      recursive subroutine set_influence_distance_pointer(model_create, &
                                                          influence_distance) &
        bind(c, name="KIM_ModelCreate_SetInfluenceDistancePointer")
        use, intrinsic :: iso_c_binding
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
        type(c_ptr), intent(in), value :: influence_distance
      end subroutine set_influence_distance_pointer
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    real(c_double), intent(in), target :: influence_distance
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    call set_influence_distance_pointer(model_create, &
                                        c_loc(influence_distance))
  end subroutine kim_model_create_set_influence_distance_pointer

  recursive subroutine kim_model_create_set_neighbor_list_pointers( &
    model_create_handle, number_of_neighbor_lists, cutoffs, &
    model_will_not_request_neighbors_of_noncontributing_particles)
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      recursive subroutine set_neighbor_list_pointers( &
        model_create, number_of_neighbor_lists, cutoffs_ptr, &
        model_will_not_request_neighbors_of_noncontributing_particles) &
        bind(c, name="KIM_ModelCreate_SetNeighborListPointers")
        use, intrinsic :: iso_c_binding
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
        integer(c_int), intent(in), value :: number_of_neighbor_lists
        type(c_ptr), intent(in), value :: cutoffs_ptr
        type(c_ptr), intent(in), value :: &
          model_will_not_request_neighbors_of_noncontributing_particles
      end subroutine set_neighbor_list_pointers
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    integer(c_int), intent(in) :: number_of_neighbor_lists
    real(c_double), intent(in), target :: cutoffs(number_of_neighbor_lists)
    integer(c_int), intent(in), target :: &
      model_will_not_request_neighbors_of_noncontributing_particles( &
      number_of_neighbor_lists)
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    call set_neighbor_list_pointers( &
      model_create, number_of_neighbor_lists, c_loc(cutoffs), &
      c_loc(model_will_not_request_neighbors_of_noncontributing_particles))
  end subroutine kim_model_create_set_neighbor_list_pointers

  recursive subroutine kim_model_create_set_routine_pointer( &
    model_create_handle, model_routine_name, language_name, required, fptr, &
    ierr)
    use kim_model_routine_name_module, only: kim_model_routine_name_type
    use kim_language_name_module, only: kim_language_name_type
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      integer(c_int) recursive function set_routine_pointer( &
        model_create, model_routine_name, language_name, required, fptr) &
        bind(c, name="KIM_ModelCreate_SetRoutinePointer")
        use, intrinsic :: iso_c_binding
        use kim_model_routine_name_module, only: kim_model_routine_name_type
        use kim_language_name_module, only: kim_language_name_type
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
        type(kim_model_routine_name_type), intent(in), value &
          :: model_routine_name
        type(kim_language_name_type), intent(in), value :: language_name
        integer(c_int), intent(in), value :: required
        type(c_funptr), intent(in), value :: fptr
      end function set_routine_pointer
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    type(kim_model_routine_name_type), intent(in) :: model_routine_name
    type(kim_language_name_type), intent(in) :: language_name
    integer(c_int), intent(in) :: required
    type(c_funptr), intent(in), value :: fptr  ! must be left as "value"!?!
    integer(c_int), intent(out) :: ierr
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    ierr = set_routine_pointer(model_create, model_routine_name, &
                               language_name, required, fptr)
  end subroutine kim_model_create_set_routine_pointer

  recursive subroutine kim_model_create_set_species_code( &
    model_create_handle, species_name, code, ierr)
    use kim_species_name_module, only: kim_species_name_type
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      integer(c_int) recursive function set_species_code(model_create, &
                                                         species_name, code) &
        bind(c, name="KIM_ModelCreate_SetSpeciesCode")
        use, intrinsic :: iso_c_binding
        use kim_species_name_module, only: kim_species_name_type
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
        type(kim_species_name_type), intent(in), value :: species_name
        integer(c_int), intent(in), value :: code
      end function set_species_code
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    type(kim_species_name_type), intent(in) :: species_name
    integer(c_int), intent(in) :: code
    integer(c_int), intent(out) :: ierr
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    ierr = set_species_code(model_create, species_name, code)
  end subroutine kim_model_create_set_species_code

  recursive subroutine kim_model_create_set_parameter_pointer_integer( &
    model_create_handle, int1, name, description, ierr)
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    integer(c_int), intent(in), target :: int1(:)
    character(len=*, kind=c_char), intent(in) :: name
    character(len=*, kind=c_char), intent(in) :: description
    integer(c_int), intent(out) :: ierr
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    call set_parameter(model_create, size(int1, 1, c_int), int1, name, &
                       description, ierr)
    return

  contains
    recursive subroutine set_parameter(model_create, extent, int1, name, &
                                       description, ierr)
      use kim_interoperable_types_module, only: kim_model_create_type
      implicit none
      interface
        integer(c_int) recursive function set_parameter_pointer_integer( &
          model_create, extent, ptr, name, description) &
          bind(c, name="KIM_ModelCreate_SetParameterPointerInteger")
          use, intrinsic :: iso_c_binding
          use kim_interoperable_types_module, only: kim_model_create_type
          implicit none
          type(kim_model_create_type), intent(in) :: model_create
          integer(c_int), intent(in), value :: extent
          type(c_ptr), intent(in), value :: ptr
          character(c_char), intent(in) :: name(*)
          character(c_char), intent(in) :: description(*)
        end function set_parameter_pointer_integer
      end interface
      type(kim_model_create_type), intent(in) :: model_create
      integer(c_int), intent(in) :: extent
      integer(c_int), intent(in), target :: int1(extent)
      character(len=*, kind=c_char), intent(in) :: name
      character(len=*, kind=c_char), intent(in) :: description
      integer(c_int), intent(out) :: ierr

      ierr = set_parameter_pointer_integer(model_create, &
                                           extent, &
                                           c_loc(int1), &
                                           trim(name)//c_null_char, &
                                           trim(description)//c_null_char)
    end subroutine set_parameter
  end subroutine kim_model_create_set_parameter_pointer_integer

  recursive subroutine kim_model_create_set_parameter_pointer_double( &
    model_create_handle, double1, name, description, ierr)
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    real(c_double), intent(in), target :: double1(:)
    character(len=*, kind=c_char), intent(in) :: name
    character(len=*, kind=c_char), intent(in) :: description
    integer(c_int), intent(out) :: ierr
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    call set_parameter(model_create, size(double1, 1, c_int), double1, &
                       name, description, ierr)
    return

  contains
    recursive subroutine set_parameter(model_create, extent, double1, name, &
                                       description, ierr)
      implicit none
      interface
        integer(c_int) recursive function set_parameter_pointer_double( &
          model_create, extent, ptr, name, description) &
          bind(c, name="KIM_ModelCreate_SetParameterPointerDouble")
          use, intrinsic :: iso_c_binding
          use kim_interoperable_types_module, only: kim_model_create_type
          implicit none
          type(kim_model_create_type), intent(in) :: model_create
          integer(c_int), intent(in), value :: extent
          type(c_ptr), intent(in), value :: ptr
          character(c_char), intent(in) :: name(*)
          character(c_char), intent(in) :: description(*)
        end function set_parameter_pointer_double
      end interface
      type(kim_model_create_type), intent(in) :: model_create
      integer(c_int), intent(in) :: extent
      real(c_double), intent(in), target :: double1(extent)
      character(len=*, kind=c_char), intent(in) :: name
      character(len=*, kind=c_char), intent(in) :: description
      integer(c_int), intent(out) :: ierr

      ierr = set_parameter_pointer_double(model_create, &
                                          extent, &
                                          c_loc(double1), &
                                          trim(name)//c_null_char, &
                                          trim(description)//c_null_char)
    end subroutine set_parameter
  end subroutine kim_model_create_set_parameter_pointer_double

  recursive subroutine kim_model_create_set_model_buffer_pointer( &
    model_create_handle, ptr)
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      recursive subroutine set_model_buffer_pointer(model_create, ptr) &
        bind(c, name="KIM_ModelCreate_SetModelBufferPointer")
        use, intrinsic :: iso_c_binding
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
        type(c_ptr), intent(in), value :: ptr
      end subroutine set_model_buffer_pointer
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    type(c_ptr), intent(in) :: ptr
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    call set_model_buffer_pointer(model_create, ptr)
  end subroutine kim_model_create_set_model_buffer_pointer

  recursive subroutine kim_model_create_set_units( &
    model_create_handle, length_unit, energy_unit, charge_unit, &
    temperature_unit, time_unit, ierr)
    use kim_unit_system_module, only: &
      kim_length_unit_type, &
      kim_energy_unit_type, &
      kim_charge_unit_type, &
      kim_temperature_unit_type, &
      kim_time_unit_type
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      integer(c_int) recursive function set_units( &
        model_create, length_unit, energy_unit, charge_unit, temperature_unit, &
        time_unit) bind(c, name="KIM_ModelCreate_SetUnits")
        use, intrinsic :: iso_c_binding
        use kim_unit_system_module, only: kim_length_unit_type, &
                                          kim_energy_unit_type, &
                                          kim_charge_unit_type, &
                                          kim_temperature_unit_type, &
                                          kim_time_unit_type
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
        type(kim_length_unit_type), intent(in), value :: length_unit
        type(kim_energy_unit_type), intent(in), value :: energy_unit
        type(kim_charge_unit_type), intent(in), value :: charge_unit
        type(kim_temperature_unit_type), intent(in), value :: temperature_unit
        type(kim_time_unit_type), intent(in), value :: time_unit
      end function set_units
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    type(kim_length_unit_type), intent(in) :: length_unit
    type(kim_energy_unit_type), intent(in) :: energy_unit
    type(kim_charge_unit_type), intent(in) :: charge_unit
    type(kim_temperature_unit_type), intent(in) :: temperature_unit
    type(kim_time_unit_type), intent(in) :: time_unit
    integer(c_int), intent(out) :: ierr
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    ierr = set_units(model_create, length_unit, energy_unit, &
                     charge_unit, temperature_unit, time_unit)
  end subroutine kim_model_create_set_units

  recursive subroutine kim_model_create_convert_unit( &
    from_length_unit, from_energy_unit, &
    from_charge_unit, from_temperature_unit, from_time_unit, &
    to_length_unit, to_energy_unit, to_charge_unit, to_temperature_unit, &
    to_time_unit, length_exponent, energy_exponent, charge_exponent, &
    temperature_exponent, time_exponent, conversion_factor, ierr)
    use kim_unit_system_module, only: kim_length_unit_type
    use kim_unit_system_module, only: kim_energy_unit_type
    use kim_unit_system_module, only: kim_charge_unit_type
    use kim_unit_system_module, only: kim_temperature_unit_type
    use kim_unit_system_module, only: kim_time_unit_type
    implicit none
    interface
      integer(c_int) recursive function convert_unit( &
        from_length_unit, from_energy_unit, &
        from_charge_unit, from_temperature_unit, from_time_unit, &
        to_length_unit, to_energy_unit, to_charge_unit, to_temperature_unit, &
        to_time_unit, length_exponent, energy_exponent, charge_exponent, &
        temperature_exponent, time_exponent, conversion_factor) &
        bind(c, name="KIM_ModelCreate_ConvertUnit")
        use, intrinsic :: iso_c_binding
        use kim_unit_system_module, only: kim_length_unit_type
        use kim_unit_system_module, only: kim_energy_unit_type
        use kim_unit_system_module, only: kim_charge_unit_type
        use kim_unit_system_module, only: kim_temperature_unit_type
        use kim_unit_system_module, only: kim_time_unit_type
        implicit none
        type(kim_length_unit_type), intent(in), value :: from_length_unit
        type(kim_energy_unit_type), intent(in), value :: from_energy_unit
        type(kim_charge_unit_type), intent(in), value :: from_charge_unit
        type(kim_temperature_unit_type), intent(in), value :: &
          from_temperature_unit
        type(kim_time_unit_type), intent(in), value :: from_time_unit
        type(kim_length_unit_type), intent(in), value :: to_length_unit
        type(kim_energy_unit_type), intent(in), value :: to_energy_unit
        type(kim_charge_unit_type), intent(in), value :: to_charge_unit
        type(kim_temperature_unit_type), intent(in), value :: &
          to_temperature_unit
        type(kim_time_unit_type), intent(in), value :: to_time_unit
        real(c_double), intent(in), value :: length_exponent
        real(c_double), intent(in), value :: energy_exponent
        real(c_double), intent(in), value :: charge_exponent
        real(c_double), intent(in), value :: temperature_exponent
        real(c_double), intent(in), value :: time_exponent
        real(c_double), intent(out) :: conversion_factor
      end function convert_unit
    end interface
    type(kim_length_unit_type), intent(in) :: from_length_unit
    type(kim_energy_unit_type), intent(in) :: from_energy_unit
    type(kim_charge_unit_type), intent(in) :: from_charge_unit
    type(kim_temperature_unit_type), intent(in) :: from_temperature_unit
    type(kim_time_unit_type), intent(in) :: from_time_unit
    type(kim_length_unit_type), intent(in) :: to_length_unit
    type(kim_energy_unit_type), intent(in) :: to_energy_unit
    type(kim_charge_unit_type), intent(in) :: to_charge_unit
    type(kim_temperature_unit_type), intent(in) :: to_temperature_unit
    type(kim_time_unit_type), intent(in) :: to_time_unit
    real(c_double), intent(in) :: length_exponent
    real(c_double), intent(in) :: energy_exponent
    real(c_double), intent(in) :: charge_exponent
    real(c_double), intent(in) :: temperature_exponent
    real(c_double), intent(in) :: time_exponent
    real(c_double), intent(out) :: conversion_factor
    integer(c_int), intent(out) :: ierr

    ierr = convert_unit(from_length_unit, from_energy_unit, from_charge_unit, &
                        from_temperature_unit, from_time_unit, to_length_unit, &
                        to_energy_unit, to_charge_unit, to_temperature_unit, &
                        to_time_unit, length_exponent, energy_exponent, &
                        charge_exponent, temperature_exponent, time_exponent, &
                        conversion_factor)
  end subroutine kim_model_create_convert_unit

  recursive subroutine kim_model_create_log_entry(model_create_handle, &
                                                  log_verbosity, message)
    use kim_log_verbosity_module, only: kim_log_verbosity_type
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      recursive subroutine log_entry(model_create, log_verbosity, message, &
                                     line_number, file_name) &
        bind(c, name="KIM_ModelCreate_LogEntry")
        use, intrinsic :: iso_c_binding
        use kim_log_verbosity_module, only: kim_log_verbosity_type
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
        type(kim_log_verbosity_type), intent(in), value :: log_verbosity
        character(c_char), intent(in) :: message(*)
        integer(c_int), intent(in), value :: line_number
        character(c_char), intent(in) :: file_name(*)
      end subroutine log_entry
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    type(kim_log_verbosity_type), intent(in) :: log_verbosity
    character(len=*, kind=c_char), intent(in) :: message
    type(kim_model_create_type), pointer :: model_create

    call c_f_pointer(model_create_handle%p, model_create)
    call log_entry(model_create, log_verbosity, trim(message)//c_null_char, &
                   0, ""//c_null_char)
  end subroutine kim_model_create_log_entry

  recursive subroutine kim_model_create_to_string(model_create_handle, string)
    use kim_convert_string_module, only: kim_convert_c_char_ptr_to_string
    use kim_interoperable_types_module, only: kim_model_create_type
    implicit none
    interface
      type(c_ptr) recursive function model_create_string(model_create) &
        bind(c, name="KIM_ModelCreate_ToString")
        use, intrinsic :: iso_c_binding
        use kim_interoperable_types_module, only: kim_model_create_type
        implicit none
        type(kim_model_create_type), intent(in) :: model_create
      end function model_create_string
    end interface
    type(kim_model_create_handle_type), intent(in) :: model_create_handle
    character(len=*, kind=c_char), intent(out) :: string
    type(kim_model_create_type), pointer :: model_create

    type(c_ptr) :: p

    call c_f_pointer(model_create_handle%p, model_create)
    p = model_create_string(model_create)
    call kim_convert_c_char_ptr_to_string(p, string)
  end subroutine kim_model_create_to_string
end module kim_model_create_module