diff --git a/src/md/MolecularDynamics.cpp b/src/md/MolecularDynamics.cpp index 1883aca..2c9617f 100644 --- a/src/md/MolecularDynamics.cpp +++ b/src/md/MolecularDynamics.cpp @@ -7,4 +7,22 @@ * * Copyright (c) 2023 jun * - */ \ No newline at end of file + */ + +#include + +#include "Space.hpp" + +class MolecularDynamics { +public: + explicit MolecularDynamics(); + MolecularDynamics(double lattice, int numberOfCells, double temperature); + +private: + double m_lattice; + int m_numberOfCells; + double m_temperature; + + Space m_space; + std::vector m_atoms; +}; \ No newline at end of file diff --git a/src/md/mpi/Worker.hpp b/src/md/mpi/Worker.hpp new file mode 100644 index 0000000..393009d --- /dev/null +++ b/src/md/mpi/Worker.hpp @@ -0,0 +1,34 @@ +/** + * @file Worker.hpp + * @author Jun + * @brief Worker declarations + * @version 0.1 + * @date 2023-10-06 + * + * Copyright (c) 2023 jun + * + */ + +#pragma once + +#include + +class Worker { +public: + Worker(boost::mpi::communicator &comm) : m_comm(comm) {} + + /** + * @brief Main worker loop + * + */ + void work(); + +private: + boost::mpi::communicator &m_comm; + + /** + * @brief Compute forces between atoms + * + */ + void computeForces(); +};