This file contains routine to handle virtual sites at the center of mass of a bunch of other particles (say, a molecule). More...

#include <config/config.hpp>
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "PropagationMode.hpp"
#include "cell_system/CellStructure.hpp"
#include "cells.hpp"
#include "communication.hpp"
#include "forces.hpp"
#include <utils/Vector.hpp>
#include <utils/mpi/gather_buffer.hpp>
#include <boost/archive/text_iarchive.hpp>
#include <boost/archive/text_oarchive.hpp>
#include <boost/mpi/collectives/all_gather.hpp>
#include <boost/mpi/collectives/all_reduce.hpp>
#include <boost/mpi/collectives/broadcast.hpp>
#include <boost/serialization/unordered_set.hpp>
#include <boost/serialization/utility.hpp>
#include <boost/serialization/vector.hpp>
#include <functional>
#include <ranges>
#include <unordered_map>
#include <unordered_set>
#include <vector>

Include dependency graph for com.cpp:

Go to the source code of this file.

Classes
struct	ComInfo
	Center of mass information for a molecule. More...

Functions
static bool	is_vs_com (Particle const &p)

template<typename K , typename V >
void	gather_buffer_map (std::unordered_map< K, V > &map_data)
	Synchronize a map across all MPI ranks.

void	vs_com_update_particles (CellStructure &cell_structure, BoxGeometry const &box_geo)

void	vs_com_back_transfer_forces_and_torques (CellStructure &cell_structure)

Detailed Description

This file contains routine to handle virtual sites at the center of mass of a bunch of other particles (say, a molecule).

Forces acting on the center of mass are distributed back onto the constituent particles. The position/velocity/mass of the virtual site at center of mass is calculated from the positions/velocities/masses of many particles.

Virtual sites are like particles, but they will not be integrated. Step performed for virtual sites: