occ::numint::MolecularGridPoints Class Reference

Class for storing and managing molecular grid points. More...

#include <molecular_grid_points.h>

Public Member Functions
	MolecularGridPoints ()=default
	Default constructor.
	MolecularGridPoints (const Mat3N &points, const Vec &weights, const std::vector< std::pair< size_t, size_t > > &atom_blocks)
	Construct from points, weights, and atom blocks.
	MolecularGridPoints (const std::vector< AtomGrid > &atom_grids)
	Construct from a vector of atom grids.
void	initialize_from_atom_grids (const std::vector< AtomGrid > &atom_grids)
	Initialize from a vector of atom grids.
size_t	num_points () const
	Get the total number of grid points.
size_t	num_atoms () const
	Get the number of atoms.
const Mat3N &	points () const
	Get all grid points.
const Vec &	weights () const
	Get all weights.
const std::vector< std::pair< size_t, size_t > > &	atom_blocks () const
	Get atom blocks info.
Eigen::Ref< const Mat3N >	points_for_atom (size_t atom_idx) const
	Get points for a specific atom.
Eigen::Ref< const Vec >	weights_for_atom (size_t atom_idx) const
	Get weights for a specific atom.
AtomGrid	get_atom_grid (size_t atom_idx, uint_fast8_t atomic_number) const
	Extract an atom grid for a specific atom.
const occ::numint::SpatialGridHierarchy &	get_hierarchy (const occ::numint::SpatialHierarchySettings &settings={}) const
	Get spatial hierarchy for efficient batch processing.
bool	has_hierarchy () const
	Check if hierarchy has been built.
void	clear_hierarchy ()
	Clear cached hierarchy.

Detailed Description

Class for storing and managing molecular grid points.

This class stores the combined grid points from multiple atom-centered grids, along with their weights and organization by atoms.

Constructor & Destructor Documentation

MolecularGridPoints() [1/3]

occ::numint::MolecularGridPoints::MolecularGridPoints ( )

default

Default constructor.

MolecularGridPoints() [2/3]

occ::numint::MolecularGridPoints::MolecularGridPoints	(	const Mat3N &	points,
		const Vec &	weights,
		const std::vector< std::pair< size_t, size_t > > &	atom_blocks )

Construct from points, weights, and atom blocks.

Parameters

points	Matrix of grid points (3 x N)
weights	Vector of weights (N)
atom_blocks	Vector of (offset, size) pairs for each atom

MolecularGridPoints() [3/3]

occ::numint::MolecularGridPoints::MolecularGridPoints

(

const std::vector< AtomGrid > &

atom_grids

)

Construct from a vector of atom grids.

Parameters

atom_grids

Vector of atom-centered grids

Member Function Documentation

atom_blocks()

const std::vector< std::pair< size_t, size_t > > & occ::numint::MolecularGridPoints::atom_blocks

(

)

const

Get atom blocks info.

Each pair contains the offset and size of the grid points for each atom.

Returns

const std::vector<std::pair<size_t, size_t>>& Vector of (offset, size) pairs

clear_hierarchy()

void occ::numint::MolecularGridPoints::clear_hierarchy ( )

inline

Clear cached hierarchy.

Call this if points are modified or you want to rebuild with different settings.

get_atom_grid()

AtomGrid occ::numint::MolecularGridPoints::get_atom_grid	(	size_t	atom_idx,
		uint_fast8_t	atomic_number ) const

Extract an atom grid for a specific atom.

Parameters

atom_idx	Index of the atom
atomic_number	Atomic number to assign to the grid

Returns

AtomGrid A new AtomGrid object for the specified atom

Exceptions

std::out_of_range

if the atom index is invalid

get_hierarchy()

const occ::numint::SpatialGridHierarchy & occ::numint::MolecularGridPoints::get_hierarchy

(

const occ::numint::SpatialHierarchySettings &

settings = {}

)

const

Get spatial hierarchy for efficient batch processing.

Hierarchy is built lazily on first call and cached for subsequent calls. The hierarchy organizes grid points spatially using Morton ordering and provides batch access with precomputed bounding spheres.

Parameters

settings

Configuration for hierarchy construction

Returns

const occ::numint::SpatialGridHierarchy& Reference to the cached hierarchy

has_hierarchy()

bool occ::numint::MolecularGridPoints::has_hierarchy ( ) const

inline

Check if hierarchy has been built.

Returns

bool True if hierarchy is cached

initialize_from_atom_grids()

void occ::numint::MolecularGridPoints::initialize_from_atom_grids

(

const std::vector< AtomGrid > &

atom_grids

)

Initialize from a vector of atom grids.

Parameters

atom_grids

Vector of atom-centered grids

num_atoms()

size_t occ::numint::MolecularGridPoints::num_atoms

(

)

const

Get the number of atoms.

Returns

size_t Number of atoms

num_points()

size_t occ::numint::MolecularGridPoints::num_points

(

)

const

Get the total number of grid points.

Returns

size_t Total number of grid points

points()

const Mat3N & occ::numint::MolecularGridPoints::points

(

)

const

Get all grid points.

Returns

const Mat3N& Matrix of all grid points (3 x N)

points_for_atom()

Eigen::Ref< const Mat3N > occ::numint::MolecularGridPoints::points_for_atom

(

size_t

atom_idx

)

const

Get points for a specific atom.

Parameters

atom_idx

Index of the atom

Returns

Eigen::Ref<const Mat3N> Reference to the atom's grid points

Exceptions

std::out_of_range

if the atom index is invalid

weights()

const Vec & occ::numint::MolecularGridPoints::weights

(

)

const

Get all weights.

Returns

const Vec& Vector of all weights (N)

weights_for_atom()

Eigen::Ref< const Vec > occ::numint::MolecularGridPoints::weights_for_atom

(

size_t

atom_idx

)

const

Get weights for a specific atom.

Parameters

atom_idx

Index of the atom

Returns

Eigen::Ref<const Vec> Reference to the atom's weights

Exceptions

std::out_of_range

if the atom index is invalid

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

• /home/runner/work/occ/occ/include/occ/numint/molecular_grid_points.h