.. index:: pair: class; AtomMatrix
.. _doxid-class_atom_matrix:

class AtomMatrix
================

.. toctree::
	:hidden:

Overview
~~~~~~~~

A lightweight row-major matrix class for atomic data. :ref:`More...<details-class_atom_matrix>`


.. ref-code-block:: cpp
	:class: doxyrest-overview-code-block

	#include <AtomMatrix.hpp>
	
	class AtomMatrix {
	public:
		// construction
	
		:ref:`AtomMatrix<doxid-class_atom_matrix_1a8c101eba7749e289067bdeaaeae46e0c>`();
		:ref:`AtomMatrix<doxid-class_atom_matrix_1a476e46843f9fe74a38d99c2089935516>`(std::initializer_list<std::initializer_list<double>> list);
		:ref:`AtomMatrix<doxid-class_atom_matrix_1a4309adcdf53934e26ab8eac575547eab>`(size_t rows, size_t cols);

		// methods
	
		double& :ref:`operator()<doxid-class_atom_matrix_1a4739be3f423b51418f81274732f4fe2f>`(size_t row, size_t col);
		const double& :ref:`operator()<doxid-class_atom_matrix_1ab012bd103fff58ae5628de3019a9ce44>`(size_t row, size_t col) const;
		size_t :ref:`rows<doxid-class_atom_matrix_1a10be77d450b7c64acda49ea0acaec003>`() const;
		size_t :ref:`cols<doxid-class_atom_matrix_1ae955502629a5a0946ecadfe08d81d316>`() const;
		size_t :ref:`size<doxid-class_atom_matrix_1a058094707e53d5d40785bf5f46cf528c>`() const;
		double* :ref:`data<doxid-class_atom_matrix_1abaa8f5f9f59a73913532efc894810f6a>`();
		const double* :ref:`data<doxid-class_atom_matrix_1a1c90618b37cae46072f062a2a1b57980>`() const;
		static :ref:`AtomMatrix<doxid-classrgpot_1_1types_1_1_atom_matrix>` :ref:`Zero<doxid-class_atom_matrix_1acecda4c0cbfa45e5260e31a79c08373f>`(size_t rows, size_t cols);
	};
.. _details-class_atom_matrix:

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
------------

.. index:: pair: function; AtomMatrix
.. _doxid-class_atom_matrix_1a8c101eba7749e289067bdeaaeae46e0c:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	AtomMatrix()

Default constructor.

.. index:: pair: function; AtomMatrix
.. _doxid-class_atom_matrix_1a476e46843f9fe74a38d99c2089935516:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

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

Constructor for list initialization.



.. rubric:: Parameters:

.. list-table::
	:widths: 20 80

	*
		- list

		- The nested initializer list.

.. index:: pair: function; AtomMatrix
.. _doxid-class_atom_matrix_1a4309adcdf53934e26ab8eac575547eab:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	AtomMatrix(size_t rows, size_t cols)

Constructor for a matrix of given dimensions.



.. rubric:: Parameters:

.. list-table::
	:widths: 20 80

	*
		- rows

		- Number of rows.

	*
		- cols

		- Number of columns.

Methods
-------

.. index:: pair: function; operator()
.. _doxid-class_atom_matrix_1a4739be3f423b51418f81274732f4fe2f:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

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

Access element for mutation.



.. rubric:: Parameters:

.. list-table::
	:widths: 20 80

	*
		- row

		- Row index.

	*
		- col

		- Column index.



.. rubric:: Returns:

Reference to the element.

.. index:: pair: function; operator()
.. _doxid-class_atom_matrix_1ab012bd103fff58ae5628de3019a9ce44:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

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

Access element for reading.



.. rubric:: Parameters:

.. list-table::
	:widths: 20 80

	*
		- row

		- Row index.

	*
		- col

		- Column index.



.. rubric:: Returns:

Const reference to the element.

.. index:: pair: function; rows
.. _doxid-class_atom_matrix_1a10be77d450b7c64acda49ea0acaec003:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	size_t rows() const

Fetches the number of rows.



.. rubric:: Returns:

Row count.

.. index:: pair: function; cols
.. _doxid-class_atom_matrix_1ae955502629a5a0946ecadfe08d81d316:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	size_t cols() const

Fetches the number of columns.



.. rubric:: Returns:

Column count.

.. index:: pair: function; size
.. _doxid-class_atom_matrix_1a058094707e53d5d40785bf5f46cf528c:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	size_t size() const

Fetches the total number of elements.



.. rubric:: Returns:

Size of the underlying data vector.

.. index:: pair: function; data
.. _doxid-class_atom_matrix_1abaa8f5f9f59a73913532efc894810f6a:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	double* data()

Fetches a pointer to the raw data for mutation.



.. rubric:: Returns:

Raw pointer to memory.

.. index:: pair: function; data
.. _doxid-class_atom_matrix_1a1c90618b37cae46072f062a2a1b57980:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	const double* data() const

Fetches a pointer to the raw data for reading.



.. rubric:: Returns:

Const raw pointer to memory.

.. index:: pair: function; Zero
.. _doxid-class_atom_matrix_1acecda4c0cbfa45e5260e31a79c08373f:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	static :ref:`AtomMatrix<doxid-classrgpot_1_1types_1_1_atom_matrix>` Zero(size_t rows, size_t cols)

Creates a matrix initialized with zeroes.



.. rubric:: Parameters:

.. list-table::
	:widths: 20 80

	*
		- rows

		- Number of rows.

	*
		- cols

		- Number of columns.



.. rubric:: Returns:

A zero-initialized ``:ref:`AtomMatrix <doxid-class_atom_matrix>```.