.. index:: pair: class; rgpot::InputSpec
.. _doxid-classrgpot_1_1_input_spec:

class rgpot::InputSpec
======================

.. toctree::
	:hidden:

Overview
~~~~~~~~

Move-only wrapper that creates non-owning DLPack tensors from raw CPU arrays. :ref:`More...<details-classrgpot_1_1_input_spec>`


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

	#include <types.hpp>
	
	class InputSpec {
	public:
		// construction
	
		:ref:`InputSpec<doxid-classrgpot_1_1_input_spec_1a3f79fb87173783d31905481180c53c0c>`(size_t n_atoms, double* pos, int* atmnrs, double* box);
		:ref:`InputSpec<doxid-classrgpot_1_1_input_spec_1a61b1531ba5f3148a667b7b11cd4c853f>`(std::vector<double>& positions, std::vector<int>& atmnrs, double* box);
		:target:`InputSpec<doxid-classrgpot_1_1_input_spec_1a6d2b374f46fdc756dab4c33ffd8169ec>`(InputSpec&& other);
		:target:`InputSpec<doxid-classrgpot_1_1_input_spec_1a3bd3b4cfac154cd5d949365431ad950c>`(const InputSpec&);
		:target:`~InputSpec<doxid-classrgpot_1_1_input_spec_1a4ca08ac18f315e37617dc5e49b2395af>`();

		// methods
	
		InputSpec& :target:`operator=<doxid-classrgpot_1_1_input_spec_1a22220614daff455ba5cf1d0264be0ccc>`(InputSpec&& other);
		InputSpec& :target:`operator=<doxid-classrgpot_1_1_input_spec_1aebc1c8aca79e0fdd1ba8f00859d298ad>`(const InputSpec&);
		const rgpot_force_input_t& :ref:`c_struct<doxid-classrgpot_1_1_input_spec_1a1483b107ee9309373c3a07f7bb0f8774>`() const;
		size_t :ref:`n_atoms<doxid-classrgpot_1_1_input_spec_1ac8a8cfda911ac17c8c890b3858015d68>`() const;
	};
.. _details-classrgpot_1_1_input_spec:

Detailed Documentation
~~~~~~~~~~~~~~~~~~~~~~

Move-only wrapper that creates non-owning DLPack tensors from raw CPU arrays.

Wraps ``rgpot_force_input_t``. The constructor calls ``rgpot_force_input_create()`` which creates non-owning DLPack tensors wrapping the caller's buffers. The destructor calls ``rgpot_force_input_free()`` to release the tensor metadata (NOT the underlying data).



.. _doxid-classrgpot_1_1_input_spec_1autotoc_md4:

Example
~~~~~~~

.. ref-code-block:: cpp

	double pos[] = {0,0,0, 1,0,0};
	int    atm[] = {1, 1};
	double box[] = {10,0,0, 0,10,0, 0,0,10};
	rgpot::InputSpec input(2, pos, atm, box);

Construction
------------

.. index:: pair: function; InputSpec
.. _doxid-classrgpot_1_1_input_spec_1a3f79fb87173783d31905481180c53c0c:

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

	InputSpec(size_t n_atoms, double* pos, int* atmnrs, double* box)

Construct from raw arrays (data is borrowed, not copied).



.. rubric:: Parameters:

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

	*
		- n_atoms

		- Number of atoms in the configuration.

	*
		- pos

		- Flat position array ```` [n_atoms\*3], row-major xyz.

	*
		- atmnrs

		- Atomic number array ```` [n_atoms].

	*
		- box

		- Flat 3x3 cell matrix ```` [9], row-major.

.. index:: pair: function; InputSpec
.. _doxid-classrgpot_1_1_input_spec_1a61b1531ba5f3148a667b7b11cd4c853f:

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

	InputSpec(std::vector<double>& positions, std::vector<int>& atmnrs, double* box)

Construct from STL containers and a flat box pointer.

.. note::

	The vectors must outlive this :ref:`InputSpec <doxid-classrgpot_1_1_input_spec>` since the tensors borrow their data.



.. rubric:: Parameters:

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

	*
		- positions

		- Flat position vector; size must be a multiple of 3.

	*
		- atmnrs

		- Atomic number vector.

	*
		- box

		- Flat 3x3 cell matrix ```` [9], row-major.

Methods
-------

.. index:: pair: function; c_struct
.. _doxid-classrgpot_1_1_input_spec_1a1483b107ee9309373c3a07f7bb0f8774:

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

	const rgpot_force_input_t& c_struct() const

Access the underlying C struct.



.. rubric:: Returns:

Const reference to the wrapped ``rgpot_force_input_t``.

.. index:: pair: function; n_atoms
.. _doxid-classrgpot_1_1_input_spec_1ac8a8cfda911ac17c8c890b3858015d68:

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

	size_t n_atoms() const

Returns the number of atoms.



.. rubric:: Returns:

Atom count.