Represents atomic configuration data including coordinates, velocities, species, and masses. More...

#include <Configuration.h>

Inheritance diagram for Configuration:

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Collaboration diagram for Configuration:

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Public Member Functions
	Configuration (int, int)
	Constructs a Configuration object.

virtual	~Configuration ()

Configuration *	getLocalConfiguration (const std::set< int > &localParticleList) const
	can be deleted

Public Attributes
int	numberOfParticles
	Total number of particles in the configuration.

std::vector< std::string >	species
	Species names for each particle (size equals numberOfParticles).

VectorXd	masses
	Mass of each particle.

std::map< ConfigType, MatrixXd >	coordinates
	Map from configuration type (Reference or Current) to coordinate matrices.

MatrixXd	velocities
	Velocities of particles.

Detailed Description

Represents atomic configuration data including coordinates, velocities, species, and masses.

This class stores the number of particles, their species, coordinates for different configuration states (e.g., Reference and Current), velocities, and masses.

Definition at line 25 of file Configuration.h.

Constructor & Destructor Documentation

◆ Configuration()

Configuration::Configuration	(	int	numberOfParticles,
		int	referenceAndFinal
	)

Constructs a Configuration object.

Parameters

numberOfParticles	Number of particles in the configuration.
referenceAndFinal	Flag indicating which configurations to allocate: 0: Only Current configuration 1: Both Current and Reference configurations

Definition at line 11 of file Configuration.cpp.

◆ ~Configuration()

Configuration::~Configuration ( )

virtual

Definition at line 52 of file Configuration.cpp.

Member Function Documentation

◆ getLocalConfiguration()

Configuration * Configuration::getLocalConfiguration ( const std::set< int > & localParticleList ) const

can be deleted

Definition at line 25 of file Configuration.cpp.

Member Data Documentation

◆ coordinates

std::map<ConfigType,MatrixXd> Configuration::coordinates

Map from configuration type (Reference or Current) to coordinate matrices.

Each matrix in the map has dimensions \(\texttt{numberOfParticles} \times 3\), where each row corresponds to a particle’s position vector (x, y, z).

coordinates[Current] is always allocated.
coordinates[Reference] is allocated only if referenceAndFinal == 1 during construction; otherwise, it is a zero-sized matrix.

Definition at line 67 of file Configuration.h.

◆ masses

VectorXd Configuration::masses

Mass of each particle.

A vector of length \(\texttt{numberOfParticles}\), where each entry is the mass of the corresponding particle.

Definition at line 54 of file Configuration.h.

◆ numberOfParticles

int Configuration::numberOfParticles

Total number of particles in the configuration.

Definition at line 41 of file Configuration.h.

◆ species

std::vector<std::string> Configuration::species

Species names for each particle (size equals numberOfParticles).

Definition at line 46 of file Configuration.h.

◆ velocities

MatrixXd Configuration::velocities

Velocities of particles.

A \(\texttt{numberOfParticles} \times 3\) matrix where each row corresponds to the velocity vector of a particle.

Definition at line 75 of file Configuration.h.

The documentation for this class was generated from the following files:

include/MDStressLab++/Configuration.h
src/Configuration.cpp

Public Member Functions

Public Attributes