class AtomMatrix

Overview

A lightweight row-major matrix class for atomic data. More…

#include <AtomMatrix.hpp>
 
class AtomMatrix {
public:
    // construction
 
    AtomMatrix();
    AtomMatrix(std::initializer_list<std::initializer_list<double>> list);
    AtomMatrix(size_t rows, size_t cols);
 
    // methods
 
    double& operator()(size_t row, size_t col);
    const double& operator()(size_t row, size_t col) const;
    size_t rows() const;
    size_t cols() const;
    size_t size() const;
    double* data();
    const double* data() const;
    static AtomMatrix Zero(size_t rows, size_t cols);
};

Detailed Documentation

A lightweight row-major matrix class for atomic data.

Implementation of the CuH2 potential force calls.

This file contains the logic to validate atomic species and interface with the Fortran EAM backend via the C bridge.

Construction

AtomMatrix()

Default constructor.

AtomMatrix(std::initializer_list<std::initializer_list<double>> list)

Constructor for list initialization.

Parameters:

list	The nested initializer list.

AtomMatrix(size_t rows, size_t cols)

Constructor for a matrix of given dimensions.

Parameters:

rows	Number of rows.
cols	Number of columns.

Methods

double& operator()(size_t row, size_t col)

Access element for mutation.

Parameters:

row	Row index.
col	Column index.

Returns:

Reference to the element.

const double& operator()(size_t row, size_t col) const

Access element for reading.

Parameters:

row	Row index.
col	Column index.

Returns:

Const reference to the element.

size_t rows() const

Fetches the number of rows.

Returns:

Row count.

size_t cols() const

Fetches the number of columns.

Returns:

Column count.

size_t size() const

Fetches the total number of elements.

Returns:

Size of the underlying data vector.

double* data()

Fetches a pointer to the raw data for mutation.

Returns:

Raw pointer to memory.

const double* data() const

Fetches a pointer to the raw data for reading.

Returns:

Const raw pointer to memory.

static AtomMatrix Zero(size_t rows, size_t cols)

Creates a matrix initialized with zeroes.

Parameters:

rows	Number of rows.
cols	Number of columns.

Returns:

A zero-initialized AtomMatrix.