ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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EnergyObservable.hpp
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1/*
2 * Copyright (C) 2010-2022 The ESPResSo project
3 *
4 * This file is part of ESPResSo.
5 *
6 * ESPResSo is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * ESPResSo is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 */
19
20#pragma once
21
22#include "Observable.hpp"
23#include "Observable_stat.hpp"
24#include "system/System.hpp"
25
26#include <cstddef>
27#include <vector>
28
29namespace Observables {
30
31class Energy : public Observable {
32public:
33 std::vector<std::size_t> shape() const override { return {1u}; }
34 std::vector<double>
35 operator()(boost::mpi::communicator const &) const override {
36 return {System::get_system().calculate_energy()->accumulate(0u)};
37 }
38};
39
40} // Namespace Observables
std::vector< std::size_t > shape() const override
std::vector< double > operator()(boost::mpi::communicator const &) const override
Base class for observables.
std::shared_ptr< Observable_stat > calculate_energy()
Calculate the total energy.
Definition energy.cpp:39
System & get_system()