script_interface/accumulators/Correlator.hpp

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/*
 * Copyright (C) 2010-2022 The ESPResSo project
 * Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010
 *   Max-Planck-Institute for Polymer Research, Theory Group
 *
 * This file is part of ESPResSo.
 *
 * ESPResSo is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * ESPResSo 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 General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 */
 
#pragma once
 
#include "AccumulatorBase.hpp"
 
#include "script_interface/ScriptInterface.hpp"
#include "script_interface/auto_parameters/AutoParameters.hpp"
#include "script_interface/observables/Observable.hpp"
#include "script_interface/system/System.hpp"
 
#include "core/accumulators/Correlator.hpp"
#include "core/system/System.hpp"
 
#include <utils/Vector.hpp>
 
#include <memory>
#include <string>
#include <utility>
 
namespace ScriptInterface {
namespace Accumulators {
 
class Correlator : public AccumulatorBase {
  using CoreCorr = ::Accumulators::Correlator;
 
public:
  Correlator() {
    /* Only args can be changed after construction. */
    add_parameters(
        {{"tau_lin", m_correlator, &CoreCorr::tau_lin},
         {"tau_max", m_correlator, &CoreCorr::tau_max},
         {"compress1", m_correlator, &CoreCorr::compress1},
         {"compress2", m_correlator, &CoreCorr::compress2},
         {"corr_operation", m_correlator, &CoreCorr::correlation_operation},
         {"args", m_correlator, &CoreCorr::set_correlation_args,
          &CoreCorr::correlation_args},
         {"obs1", std::as_const(m_obs1)},
         {"obs2", std::as_const(m_obs2)}});
  }
 
  void do_construct(VariantMap const &args) override {
    set_from_args(m_obs1, args, "obs1");
    if (args.contains("obs2"))
      set_from_args(m_obs2, args, "obs2");
    else
      m_obs2 = m_obs1;
 
    auto const comp1 = get_value_or<std::string>(args, "compress1", "discard2");
    auto const comp2 = get_value_or<std::string>(args, "compress2", comp1);
 
    ObjectHandle::context()->parallel_try_catch([&]() {
      m_correlator = std::make_shared<CoreCorr>(
          get_core_system_pointer(args), get_value<int>(args, "delta_N"),
          get_value<int>(args, "tau_lin"), get_value<double>(args, "tau_max"),
          comp1, comp2, get_value<std::string>(args, "corr_operation"),
          m_obs1->observable(), m_obs2->observable(),
          get_value_or<Utils::Vector3d>(args, "args", {}));
    });
  }
 
  std::shared_ptr<::Accumulators::Correlator> correlator() {
    return m_correlator;
  }
 
  Variant do_call_method(std::string const &method,
                         VariantMap const &parameters) override {
    if (method == "update") {
      ObjectHandle::context()->parallel_try_catch(
          [&]() { correlator()->update(context()->get_comm()); });
      return {};
    }
    if (method == "finalize") {
      ObjectHandle::context()->parallel_try_catch(
          [&]() { correlator()->finalize(context()->get_comm()); });
      return {};
    }
    if (method == "get_correlation") {
      if (ObjectHandle::context()->is_head_node()) {
        return correlator()->get_correlation();
      }
      return {};
    }
    if (method == "get_lag_times") {
      if (ObjectHandle::context()->is_head_node()) {
        return correlator()->get_lag_times();
      }
      return {};
    }
    if (method == "get_samples_sizes") {
      if (ObjectHandle::context()->is_head_node()) {
        return correlator()->get_samples_sizes();
      }
      return {};
    }
 
    return AccumulatorBase::do_call_method(method, parameters);
  }
 
  std::shared_ptr<::Accumulators::AccumulatorBase> accumulator() override {
    return m_correlator;
  }
 
  std::shared_ptr<const ::Accumulators::AccumulatorBase>
  accumulator() const override {
    return std::static_pointer_cast<::Accumulators::AccumulatorBase>(
        m_correlator);
  }
 
private:
  /* The actual correlator */
  std::shared_ptr<CoreCorr> m_correlator;
 
  std::shared_ptr<Observables::Observable> m_obs1;
  std::shared_ptr<Observables::Observable> m_obs2;
};
 
} // namespace Accumulators
} // namespace ScriptInterface