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/*
* This file is part of the GROMACS molecular simulation package.
*
* Copyright 2020- The GROMACS Authors
* and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
* Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
*
* GROMACS 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.
*
* GROMACS 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 GROMACS; if not, see
* https://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*
* If you want to redistribute modifications to GROMACS, please
* consider that scientific software is very special. Version
* control is crucial - bugs must be traceable. We will be happy to
* consider code for inclusion in the official distribution, but
* derived work must not be called official GROMACS. Details are found
* in the README & COPYING files - if they are missing, get the
* official version at https://www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out https://www.gromacs.org.
*/
/*! \inpublicapi \file
* \brief
* Implements nblib SimulationState
*
* \author Berk Hess <hess@kth.se>
* \author Victor Holanda <victor.holanda@cscs.ch>
* \author Joe Jordan <ejjordan@kth.se>
* \author Prashanth Kanduri <kanduri@cscs.ch>
* \author Sebastian Keller <keller@cscs.ch>
* \author Artem Zhmurov <zhmurov@gmail.com>
*/
#ifndef NBLIB_SIMULATIONSTATE_IMPL_H
#define NBLIB_SIMULATIONSTATE_IMPL_H
namespace nblib
{
class SimulationState::Impl final
{
public:
//! Constructor
Impl(const std::vector<Vec3>& coordinates,
const std::vector<Vec3>& velocities,
const std::vector<Vec3>& forces,
const Box& box,
Topology topology);
//! Returns topology of the current state
const Topology& topology() const;
//! Returns the box
Box box() const;
//! Returns a vector of particle coordinates
std::vector<Vec3>& coordinates();
//! Returns a vector of particle velocities
std::vector<Vec3>& velocities();
//! Returns a vector of forces
std::vector<Vec3>& forces();
private:
std::vector<Vec3> coordinates_ = {};
std::vector<Vec3> velocities_ = {};
std::vector<Vec3> forces_ = {};
Box box_;
Topology topology_;
};
} // namespace nblib
#endif // NBLIB_SIMULATIONSTATE_IMPL_H
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