plmc_explore.f90 Source File

!> @note While [[plmc_generate]] accepts an arbitrary number of boxes,
!> [[plmc_explore]] overrides it to 1. Hence each box can be explored separately.
!>
!> @bug [[procedures_markov_chain_explorer_factory:create]] must be in
!> [[procedures_plmc_factory:plmc_create]] but it doesn't work. Is it an ifort bug?
program plmc_explore

use, intrinsic :: iso_fortran_env, only: output_unit
use data_output_objects, only: exploring_report_filename
use data_arguments, only: i_generating, i_exploring
use json_module, only: json_core, json_file
use procedures_json_data_factory, only: json_data_create => create, json_data_destroy => destroy
use procedures_json_reports_factory, only: json_reports_create => create, json_reports_destroy => &
    destroy
use procedures_property_inquirers, only: logical_from_json
use procedures_random_seed_factory, only: random_seed_add_to_report => add_to_report
use types_physical_model_wrapper, only: Physical_Model_Wrapper
use procedures_exploration_inquirers, only: measure_pressure, measure_chemical_potentials
use types_markov_chain_explorer_wrapper, only: Markov_Chain_Explorer_Wrapper
use procedures_markov_chain_explorer_factory, markov_chain_explorer_create => create, &
    markov_chain_explorer_destroy => destroy
use types_exploring_observables_wrapper, only: Exploring_Observables_Wrapper
use types_exploring_io, only: Exploring_IO_Wrapper
use procedures_plmc_factory, only: plmc_create, plmc_destroy, plmc_set
use procedures_plmc_resetter, only: plmc_reset
use procedures_plmc_visitor, only: plmc_visit
use procedures_plmc_writer, only: plmc_write
use procedures_plmc_help, only: plmc_catch_exploring_help

implicit none

    type(Physical_Model_Wrapper) :: physical_model
    type(Markov_Chain_Explorer_Wrapper) :: markov_chain_explorer
    type(Exploring_Observables_Wrapper) :: observables
    type(json_core) :: json
    type(json_file) :: generating_parameters
    type(Exploring_IO_Wrapper) :: io

    integer :: i_box, num_snaps, i_snap
    logical :: visit_energies, skip_dipolar_interactions_reset

    call plmc_catch_exploring_help()

    call json_data_create(generating_parameters, i_generating)
    call json_data_create(io%data, i_exploring)
    call plmc_create(physical_model, generating_parameters, io%data, unique_box=.true.)
    call plmc_set(generating_parameters)
    call plmc_set(num_snaps, generating_parameters)
    visit_energies = logical_from_json(io%data, "Check.visit energies")
    call markov_chain_explorer_create(markov_chain_explorer, physical_model, visit_energies, io%&
        data)
    skip_dipolar_interactions_reset = .not.(visit_energies .or. &
        measure_pressure(markov_chain_explorer%volume_change_method) .or. &
        measure_chemical_potentials(markov_chain_explorer%particle_insertion_method))
    call plmc_create(observables, physical_model%mixture%components)
    call plmc_create(io%readers, io%writers, physical_model, markov_chain_explorer, visit_energies,&
        generating_parameters)
    call json_data_destroy(generating_parameters)
    call json_data_destroy(io%data)
    call json%initialize()
    call json%create_object(io%report%root, "")
    call json_reports_create(json, io%report)
    call random_seed_add_to_report(json, io%report%random_seed, "initial seed")
    call json%print(io%report%root, exploring_report_filename)

    write(output_unit, *) "Iterations start."
    do i_snap = 1, num_snaps
        call plmc_set(io%readers, i_snap)
        call plmc_reset(physical_model, skip_dipolar_interactions_reset)
        if (visit_energies) then
            call plmc_visit(observables%energies, physical_model, use_cells=.true.)
        end if
        do i_box = 1, size(markov_chain_explorer%changed_boxes_size_ratio)
            call markov_chain_explorer%maximum_boxes_compression_explorer(i_box)%reset()
            call markov_chain_explorer%maximum_boxes_compression_explorer(i_box)%&
                try(observables%maximum_boxes_compression_delta(i_box))
            call markov_chain_explorer%changed_boxes_size_ratio(i_box)%&
                set(observables%maximum_boxes_compression_delta(i_box))
        end do
        call markov_chain_explorer%volume_change_method%try(observables)
        call markov_chain_explorer%particle_insertion_method%try(observables)
        do i_box = 1, size(markov_chain_explorer%dipolar_neighbourhoods_visitors)
            call markov_chain_explorer%dipolar_neighbourhoods_visitors(i_box)%&
                try(observables%adjacency_matrices(:, :, i_box))
        end do
        call plmc_set(observables)
        call plmc_write(io%writers, observables, i_snap)
    end do
    write(output_unit, *) "Iterations end."
    call random_seed_add_to_report(json, io%report%random_seed, "final seed")
    call json%print(io%report%root, exploring_report_filename)

    call json_reports_destroy(json, io%report)
    call plmc_destroy(io%readers, io%writers)
    call plmc_destroy(observables)
    call markov_chain_explorer_destroy(markov_chain_explorer)
    call plmc_destroy(physical_model)

end program plmc_explore