Statistical tools to analyze simulations. More...

#include "analysis/statistics.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "cell_system/CellStructure.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include "npt.hpp"
#include "particle_reduction.hpp"
#include "system/System.hpp"
#include <utils/Vector.hpp>
#include <utils/contains.hpp>
#include <utils/math/sqr.hpp>
#include <utils/mpi/gather_buffer.hpp>
#include <boost/mpi/collectives/broadcast.hpp>
#include <boost/mpi/collectives/reduce.hpp>
#include <cassert>
#include <cmath>
#include <cstdlib>
#include <functional>
#include <limits>
#include <numbers>
#include <stdexcept>
#include <tuple>
#include <utility>
#include <vector>

Include dependency graph for statistics.cpp:

Go to the source code of this file.

Classes
struct	DecayTupleResult< F >
	Decay a tuple of only 1 type to that type. More...

struct	DecayTupleResult< F >

Namespaces
namespace	boost

namespace	boost::serialization

Functions
template<typename Archive , typename... T>
void	boost::serialization::serialize (Archive &ar, std::tuple< T... > &pack, unsigned int const)
	Serialize `std::tuple`.

template<class... Trait>
static auto	gather_traits_for_types (System::System const &system, std::vector< int > const &p_types, Trait &&...trait)
	Gather particle traits to MPI rank 0.

double	mindist (System::System const &system, std::vector< int > const &set1, std::vector< int > const &set2)
	Calculate the minimal distance of two particles with types in `set1` and `set2`, respectively.

Utils::Vector3d	calc_linear_momentum (System::System const &system, bool include_particles, bool include_lbfluid)
	Calculate total momentum of the system (particles & LB fluid).

Utils::Vector3d	center_of_mass (System::System const &system, int p_type)
	Calculate the center of mass of particles of a certain type.

Utils::Vector3d	angular_momentum (System::System const &system, int p_type)
	Calculate the angular momentum of particles of a certain type.

Utils::Vector9d	gyration_tensor (System::System const &system, std::vector< int > const &p_types)
	Calculate the gyration tensor of particles of certain types.

Utils::Vector9d	moment_of_inertia_matrix (System::System const &system, int p_type)
	Calculate the moment of inertia of particles of a certain type.

std::vector< int >	nbhood (System::System const &system, Utils::Vector3d const &pos, double dist)
	Find all particles within a given radius `dist` around a position `pos`.

std::vector< std::vector< double > >	calc_part_distribution (System::System const &system, std::vector< int > const &p1_types, std::vector< int > const &p2_types, double r_min, double r_max, int r_bins, bool log_flag, bool int_flag)
	Calculate the distribution of particles around others.

std::vector< std::vector< double > >	structure_factor (System::System const &system, std::vector< int > const &p_types, int order)
	Calculate the spherically averaged structure factor.

Detailed Description

Statistical tools to analyze simulations.

The corresponding header file is statistics.hpp.

Definition in file statistics.cpp.

Function Documentation

◆ angular_momentum()

Utils::Vector3d angular_momentum	(	System::System const &	system,
		int	p_type
	)

Calculate the angular momentum of particles of a certain type.

Parameters

system	particle system
p_type	type of the particle

Definition at line 182 of file statistics.cpp.

References System::System::box_geo, System::System::cell_structure, and vector_product().

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

◆ calc_linear_momentum()

Utils::Vector3d calc_linear_momentum	(	System::System const &	system,
		bool	include_particles,
		bool	include_lbfluid
	)

Calculate total momentum of the system (particles & LB fluid).

Parameters

system	particle system
include_particles	Add particles momentum
include_lbfluid	Add LB fluid momentum

Definition at line 145 of file statistics.cpp.

References System::System::cell_structure, LB::Solver::get_lattice_speed(), LB::Solver::get_momentum(), LB::Solver::is_solver_set(), and System::System::lb.

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

◆ calc_part_distribution()

std::vector< std::vector< double > > calc_part_distribution	(	System::System const &	system,
		std::vector< int > const &	p1_types,
		std::vector< int > const &	p2_types,
		double	r_min,
		double	r_max,
		int	r_bins,
		bool	log_flag,
		bool	int_flag
	)

Calculate the distribution of particles around others.

Calculates the distance distribution of particles with types given in the p1_types list around particles with types given in the p2_types list. The distances range from r_min to r_max, binned into r_bins bins which are either equidistant (log_flag==false) or logarithmically equidistant (log_flag==true). The result is stored in the array dist.

Parameters

system	particle system
p1_types	list with types of particles to find the distribution for.
p2_types	list with types of particles the others are distributed around.
r_min	Minimal distance for the distribution.
r_max	Maximal distance for the distribution.
r_bins	Number of bins.
log_flag	Whether the bins are (logarithmically) equidistant.
int_flag	Whether the distribution should be cumulative.

Returns: Radii and distance distribution.

Definition at line 277 of file statistics.cpp.

References System::System::box_geo, gather_traits_for_types(), and Utils::sqr().

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

◆ center_of_mass()

Utils::Vector3d center_of_mass	(	System::System const &	system,
		int	p_type
	)

Calculate the center of mass of particles of a certain type.

Parameters

system	particle system
p_type	type of the particle

Definition at line 163 of file statistics.cpp.

References System::System::box_geo, System::System::cell_structure, and comm_cart.

Referenced by ScriptInterface::Analysis::Analysis::do_call_method(), and moment_of_inertia_matrix().

◆ gather_traits_for_types()

template<class... Trait>

static auto gather_traits_for_types	(	System::System const &	system,
		std::vector< int > const &	p_types,
		Trait &&...	trait
	)

static

Gather particle traits to MPI rank 0.

When only one trait is requested, return a vector of type T. When multiple traits are requested, return a vector of tuples.

Definition at line 80 of file statistics.cpp.

References System::System::cell_structure, comm_cart, Utils::contains(), and Utils::Mpi::gather_buffer().

Referenced by calc_part_distribution(), gyration_tensor(), and structure_factor().

◆ gyration_tensor()

Utils::Vector9d gyration_tensor	(	System::System const &	system,
		std::vector< int > const &	p_types
	)

Calculate the gyration tensor of particles of certain types.

Parameters

system	particle system
p_types	types of the particle

Definition at line 196 of file statistics.cpp.

References System::System::box_geo, comm_cart, and gather_traits_for_types().

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

◆ mindist()

double mindist	(	System::System const &	system,
		std::vector< int > const &	set1,
		std::vector< int > const &	set2
	)

Calculate the minimal distance of two particles with types in set1 and set2, respectively.

Parameters

system	particle system
set1	types of particles
set2	types of particles

Returns: the minimal distance of two particles

Definition at line 98 of file statistics.cpp.

References System::System::box_geo, System::System::cell_structure, comm_cart, Utils::contains(), and Utils::Mpi::gather_buffer().

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

◆ moment_of_inertia_matrix()

Utils::Vector9d moment_of_inertia_matrix	(	System::System const &	system,
		int	p_type
	)

Calculate the moment of inertia of particles of a certain type.

Parameters

system	particle system
p_type	type of the particle

Definition at line 228 of file statistics.cpp.

References System::System::box_geo, System::System::cell_structure, center_of_mass(), and comm_cart.

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

◆ nbhood()

std::vector< int > nbhood	(	System::System const &	system,
		Utils::Vector3d const &	pos,
		double	dist
	)

Find all particles within a given radius dist around a position pos.

Parameters

system	particle system
pos	position of sphere center
dist	the sphere radius

Returns: List of ids close to pos.

Definition at line 255 of file statistics.cpp.

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

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

◆ structure_factor()

std::vector< std::vector< double > > structure_factor	(	System::System const &	system,
		std::vector< int > const &	p_types,
		int	order
	)

Calculate the spherically averaged structure factor.

Calculates the spherically averaged structure factor of particles of a given type. The possible wave vectors are given by q = 2PI/L sqrt(nx^2 + ny^2 + nz^2). The S(q) is calculated up to a given length measured in 2PI/L (the recommended order of the wave vector is less than 20). The data is stored starting with q=1, and contains alternatingly S(q-1) and the number of wave vectors l with l^2=q. Only if the second number is nonzero, the first is meaningful. This means the q=1 entries are sf[0]=S(1) and sf[1]=1. For q=7, there are no possible wave vectors, so sf[2*(7-1)]=sf[2*(7-1)+1]=0.

Parameters

system	particle system
p_types	list with types of particles to be analyzed
order	the maximum wave vector length in units of 2PI/L

Returns: The scattering vectors q and structure factors S(q).

Definition at line 363 of file statistics.cpp.

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

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

Classes

Namespaces

Functions

Detailed Description

Function Documentation

◆ angular_momentum()

◆ calc_linear_momentum()

◆ calc_part_distribution()

◆ center_of_mass()

◆ gather_traits_for_types()

◆ gyration_tensor()

◆ mindist()

◆ moment_of_inertia_matrix()

◆ nbhood()

◆ structure_factor()