ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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PressureObservable.hpp
Go to the documentation of this file.
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/*
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* Copyright (C) 2010-2022 The ESPResSo project
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*
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* This file is part of ESPResSo.
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*
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* ESPResSo is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* ESPResSo is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*/
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#pragma once
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#include "
Observable.hpp
"
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#include "
Observable_stat.hpp
"
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#include "system/System.hpp"
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#include <cstddef>
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#include <vector>
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namespace
Observables
{
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class
Pressure
:
public
Observable
{
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public
:
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std::vector<std::size_t>
shape
()
const override
{
return
{1u}; }
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std::vector<double>
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operator()
(boost::mpi::communicator
const
&)
const override
{
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auto
const
obs =
System::get_system
().
calculate_pressure
();
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return
{(obs->accumulate(0., 0u) + obs->accumulate(0., 4u) +
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obs->accumulate(0., 8u)) /
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3.};
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}
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};
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}
// Namespace Observables
Observable_stat.hpp
Observables::Observable
Base class for observables.
Definition
core/observables/Observable.hpp:42
Observables::Pressure
Definition
PressureObservable.hpp:31
Observables::Pressure::operator()
std::vector< double > operator()(boost::mpi::communicator const &) const override
Definition
PressureObservable.hpp:35
Observables::Pressure::shape
std::vector< std::size_t > shape() const override
Definition
PressureObservable.hpp:33
System::System::calculate_pressure
std::shared_ptr< Observable_stat > calculate_pressure()
Calculate the pressure from a virial expansion.
Definition
pressure.cpp:46
Observables
Definition
BondAngles.hpp:36
System::get_system
System & get_system()
Definition
core/system/System.cpp:122
Observable.hpp
src
core
observables
PressureObservable.hpp
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