statistics_chain.cpp File Reference

Implementation of statistics_chain.hpp. More...

#include "analysis/statistics_chain.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "cell_system/CellStructure.hpp"
#include "communication.hpp"
#include "system/System.hpp"
#include <utils/Vector.hpp>
#include <utils/math/sqr.hpp>
#include <utils/mpi/gather_buffer.hpp>
#include <boost/mpi/collectives/all_reduce.hpp>
#include <array>
#include <cmath>
#include <functional>
#include <stdexcept>
#include <unordered_map>
#include <vector>

Include dependency graph for statistics_chain.cpp:

Go to the source code of this file.

Classes
struct	GatherParticleTraits< T >
	Gather particle properties (or any derived quantities) on MPI rank 0. More...
struct	GatherPos
struct	GatherCom
struct	GatherMass

Functions
std::array< double, 4 >	calc_re (System::System const &system, int chain_start, int chain_length, int n_chains)
	Calculate the end-to-end-distance.
std::array< double, 4 >	calc_rg (System::System const &system, int chain_start, int chain_length, int n_chains)
	Calculate the radius of gyration.
std::array< double, 2 >	calc_rh (System::System const &system, int chain_start, int chain_length, int n_chains)
	Calculate the hydrodynamic radius (ref.

Detailed Description

Implementation of statistics_chain.hpp.

Definition in file statistics_chain.cpp.

Function Documentation

calc_re()

std::array< double, 4 > calc_re	(	System::System const &	system,
		int	chain_start,
		int	chain_length,
		int	n_chains
	)

Calculate the end-to-end-distance.

Calculates the average end-to-end-distance of a range of monodisperse polymers with continuous ids.

Parameters

system	The system to analyze.
chain_start	The id of the first monomer of the first chain.
n_chains	Number of chains contained in the range.
chain_length	The length of every chain.

Definition at line 101 of file statistics_chain.cpp.

References System::System::box_geo, System::System::cell_structure, comm_cart, and Utils::sqr().

Referenced by ScriptInterface::Analysis::Analysis::do_call_method().

calc_rg()

std::array< double, 4 > calc_rg	(	System::System const &	system,
		int	chain_start,
		int	chain_length,
		int	n_chains
	)

Calculate the radius of gyration.

Calculates the average radius of gyration of a range of monodisperse polymers with continuous ids.

Parameters

system	The system to analyze.
chain_start	The id of the first monomer of the first chain.
n_chains	Number of chains contained in the range.
chain_length	The length of every chain.

Definition at line 133 of file statistics_chain.cpp.

References Utils::Array< T, N >::at(), System::System::box_geo, System::System::cell_structure, comm_cart, and Utils::sqr().

Referenced by ScriptInterface::Analysis::Analysis::do_call_method().

calc_rh()

std::array< double, 2 > calc_rh	(	System::System const &	system,
		int	chain_start,
		int	chain_length,
		int	n_chains
	)

Calculate the hydrodynamic radius (ref.

Kirkwood-Zimm theory).

Calculates the average hydrodynamic radius of a range of monodisperse polymers with continuous ids.

Parameters

system	The system to analyze.
chain_start	The id of the first monomer of the first chain.
n_chains	Number of chains contained in the range.
chain_length	The length of every chain.

Definition at line 197 of file statistics_chain.cpp.

References System::System::box_geo, System::System::cell_structure, comm_cart, and Utils::sqr().

Referenced by ScriptInterface::Analysis::Analysis::do_call_method().