Crystal energy evaluator for rigid molecule assemblies. More...

#include <crystal_energy.h>

Classes
struct	MoleculeCache
	Cached per-molecule data to avoid redundant recomputation. More...

struct	MoleculeGeometry
	Cached molecule geometry (atom positions in body frame). More...

Public Member Functions
	CrystalEnergy (CrystalEnergySetup setup)
	Construct crystal energy evaluator.

	CrystalEnergy (const crystal::Crystal &crystal, std::vector< MultipoleSource > multipoles, double cutoff_radius=20.0, ForceFieldType ff=ForceFieldType::BuckinghamDE, bool use_cartesian=true, bool use_ewald=true, double ewald_accuracy=1e-6, double ewald_eta=0.0, int ewald_kmax=0, bool defer_setup=false)
	Legacy constructor from Crystal + MultipleSources.

	~CrystalEnergy ()
	Destructor (defined in .cpp for unique_ptr with forward-declared type).

	CrystalEnergy (CrystalEnergy &&) noexcept
	Move operations (defined in .cpp where EwaldLatticeCache is complete).

CrystalEnergy &	operator= (CrystalEnergy &&) noexcept

CrystalEnergyResult	compute (const std::vector< MoleculeState > &molecules)
	Compute energy and gradient for given molecular states.

CrystalEnergyResultWithHessian	compute_with_hessian (const std::vector< MoleculeState > &molecules)
	Compute energy, gradient, and Hessian for given molecular states.

bool	can_compute_exact_hessian () const
	Returns true when compute_with_hessian provides an exact Hessian for the current configured energy model.

double	compute_energy (const std::vector< MoleculeState > &molecules)
	Compute energy only (faster, for line search).

std::vector< MoleculeState >	initial_states () const
	Get initial states from crystal geometry.

void	update_lattice (const crystal::Crystal &strained_crystal, std::vector< MoleculeState > new_states)
	Update the crystal lattice for strained evaluation.

int	num_molecules () const
	Number of molecules in asymmetric unit.

const std::vector< MoleculeGeometry > &	molecule_geometry () const
	Access molecule geometry (body-frame atom positions).

const std::vector< NeighborPair > &	neighbor_pairs () const
	Get neighbor list.

ForceFieldParams &	force_field ()
	Access force field parameters.

const ForceFieldParams &	force_field () const

void	set_typed_aniso_params (const std::map< std::pair< int, int >, AnisotropicRepulsionParams > &params)
	Set/query anisotropic repulsion parameters (typed).

bool	has_aniso_params (int type1, int type2) const

AnisotropicRepulsionParams	get_aniso_params (int type1, int type2) const

bool	has_any_aniso_params () const

void	set_buckingham_params (int Z1, int Z2, const BuckinghamParams &params)
	Get/set Buckingham parameters for atom pair.

void	set_typed_buckingham_params (int type1, int type2, const BuckinghamParams &params)

void	set_typed_buckingham_params (const std::map< std::pair< int, int >, BuckinghamParams > &params)

void	clear_typed_buckingham_params ()

void	set_short_range_type_labels (const std::map< int, std::string > &labels)

BuckinghamParams	get_buckingham_params (int Z1, int Z2) const

bool	has_buckingham_params (int Z1, int Z2) const

bool	uses_williams_atom_typing () const

bool	uses_short_range_typing () const

bool	has_typed_buckingham_params (int type1, int type2) const

BuckinghamParams	get_buckingham_params_for_types (int type1, int type2) const

std::string	short_range_type_name (int type_code) const

const crystal::Crystal &	crystal () const
	Get the underlying crystal.

double	cutoff_radius () const

void	set_cutoff_radius (double cutoff)

void	update_neighbors ()
	Update neighbor list (called if molecules move significantly).

void	update_neighbors (const std::vector< MoleculeState > &states)
	Update neighbor list using current molecule states.

void	build_neighbor_list_from_positions (const std::vector< Vec3 > &mol_coms, bool force_com_cutoff=false, const std::vector< MoleculeState > *orientation_states=nullptr)
	Build neighbor list from explicit molecule COM positions.

void	set_neighbor_list (const std::vector< NeighborPair > &neighbors)
	Set neighbor list directly (e.g. to reuse a list from another CrystalEnergy).

const std::vector< NeighborPair > &	neighbor_list () const
	Get the neighbor list.

void	set_molecule_geometry (std::vector< MoleculeGeometry > geometry)
	Set molecule geometry directly (bypasses Crystal's molecule detection).

void	set_initial_states (std::vector< MoleculeState > states)
	Set initial molecule states directly.

void	set_ewald_dipole (bool enable)
	Enable/disable dipole Ewald (charge-dipole + dipole-dipole).

bool	use_ewald () const

void	set_max_interaction_order (int max_order)
	Set maximum interaction order for electrostatics (rankA + rankB <= max).

int	max_interaction_order () const

void	set_elec_site_cutoff (double cutoff)
	Set per-site cutoff for electrostatic interactions (Angstrom).

double	elec_site_cutoff () const

void	set_use_com_elec_gate (bool enable)
	Enable COM-based gate for electrostatic interactions.

bool	use_com_elec_gate () const

void	set_buckingham_site_cutoff (double cutoff)
	Set a separate per-site cutoff for Buckingham (default: same as neighbor cutoff).

double	buckingham_site_cutoff () const

void	set_electrostatic_taper (double r_on, double r_off, int order=3)
	Set DMACRYS-style electrostatic spline taper.

void	clear_electrostatic_taper ()

const CutoffSpline &	electrostatic_taper () const

void	set_electrostatic_taper_in_hessian (bool enable)
	When false, the electrostatic taper is applied to energy and gradient but NOT to the pair Hessian.

bool	electrostatic_taper_in_hessian () const

void	set_short_range_taper (double r_on, double r_off, int order=3)
	Set DMACRYS-style short-range spline taper.

void	clear_short_range_taper ()

const CutoffSpline &	short_range_taper () const

std::vector< std::vector< bool > >	compute_buckingham_site_masks (const std::vector< MoleculeState > &states) const
	Compute which atom-atom pairs are within the Buckingham cutoff for each neighbor pair at the given molecular states.

void	set_fixed_site_masks (std::vector< std::vector< bool > > masks)
	Set frozen site-pair masks.

void	clear_fixed_site_masks ()
	Clear frozen site-pair masks (revert to distance-based cutoff).

int	max_multipole_rank () const
	Get maximum multipole rank across all sites.

size_t	num_neighbor_pairs () const
	Get number of neighbor pairs.

std::vector< PairEnergyDebug >	debug_pair_energies (const std::vector< MoleculeState > &molecules)
	Compute per-pair debug breakdown at current states.

std::vector< int >	neighbor_shell_histogram () const
	Neighbor shell histogram for quick sanity checks.

size_t	num_sites () const
	Get total number of multipole sites.

Static Public Member Functions
static const char *	short_range_type_label (int type_code)
	Convert a Williams/NEIGHCRYS type code to a short label (e.g. 512 -> C_W3).

static int	short_range_type_atomic_number (int type_code)
	Map a Williams/NEIGHCRYS type code to element Z, or 0 if unknown.

static std::map< std::pair< int, int >, BuckinghamParams >	williams_de_params ()
	Williams DE Buckingham parameters (built-in).

Detailed Description

Crystal energy evaluator for rigid molecule assemblies.

Computes electrostatic energy using multipole interactions and short-range repulsion-dispersion using Buckingham or LJ potentials.

Usage:

Crystal crystal = ...;  // Load from CIF
std::vector<MultipoleSource> multipoles = ...;  // From DMA
 
CrystalEnergy energy_calc(crystal, multipoles, 20.0, ForceFieldType::BuckinghamDE);
 
std::vector<MoleculeState> states = energy_calc.initial_states();
auto result = energy_calc.compute(states);

Constructor & Destructor Documentation

◆ CrystalEnergy() [1/3]

occ::mults::CrystalEnergy::CrystalEnergy ( CrystalEnergySetup setup )

explicit

Construct crystal energy evaluator.

Parameters

crystal	Crystal structure (provides geometry and symmetry)
multipoles	Body-frame multipoles for each symmetry-unique molecule
cutoff_radius	Neighbor cutoff in Angstrom (default 20.0)
ff	Force field for short-range (default BuckinghamDE)
use_cartesian	Use Cartesian T-tensor engine (default true) Construct from explicit molecule data. No Crystal molecule assembly. This is the preferred constructor.

◆ CrystalEnergy() [2/3]

occ::mults::CrystalEnergy::CrystalEnergy	(	const crystal::Crystal &	crystal,
		std::vector< MultipoleSource >	multipoles,
		double	cutoff_radius = `20.0`,
		ForceFieldType	ff = `ForceFieldType::BuckinghamDE`,
		bool	use_cartesian = `true`,
		bool	use_ewald = `true`,
		double	ewald_accuracy = `1e-6`,
		double	ewald_eta = `0.0`,
		int	ewald_kmax = `0`,
		bool	defer_setup = `false`
	)

Legacy constructor from Crystal + MultipleSources.

◆ ~CrystalEnergy()

occ::mults::CrystalEnergy::~CrystalEnergy ( )

Destructor (defined in .cpp for unique_ptr with forward-declared type).

◆ CrystalEnergy() [3/3]

occ::mults::CrystalEnergy::CrystalEnergy ( CrystalEnergy && )

noexcept

Move operations (defined in .cpp where EwaldLatticeCache is complete).

Member Function Documentation

◆ buckingham_site_cutoff()

double occ::mults::CrystalEnergy::buckingham_site_cutoff ( ) const

inline

◆ build_neighbor_list_from_positions()

void occ::mults::CrystalEnergy::build_neighbor_list_from_positions	(	const std::vector< Vec3 > &	mol_coms,
		bool	force_com_cutoff = `false`,
		const std::vector< MoleculeState > *	orientation_states = `nullptr`
	)

Build neighbor list from explicit molecule COM positions.

Bypasses Crystal's molecule detection (useful when loading external data). When force_com_cutoff=true, uses COM distance for the molecule pair gate even when atom geometry is available (matches DMACRYS TBLCNT behavior).

◆ can_compute_exact_hessian()

bool occ::mults::CrystalEnergy::can_compute_exact_hessian ( ) const

Returns true when compute_with_hessian provides an exact Hessian for the current configured energy model.

◆ clear_electrostatic_taper()

void occ::mults::CrystalEnergy::clear_electrostatic_taper ( )

inline

◆ clear_fixed_site_masks()

void occ::mults::CrystalEnergy::clear_fixed_site_masks ( )

inline

Clear frozen site-pair masks (revert to distance-based cutoff).

◆ clear_short_range_taper()

void occ::mults::CrystalEnergy::clear_short_range_taper ( )

inline

◆ clear_typed_buckingham_params()

void occ::mults::CrystalEnergy::clear_typed_buckingham_params ( )

inline

◆ compute()

CrystalEnergyResult occ::mults::CrystalEnergy::compute ( const std::vector< MoleculeState > & molecules )

Compute energy and gradient for given molecular states.

◆ compute_buckingham_site_masks()

std::vector< std::vector< bool > > occ::mults::CrystalEnergy::compute_buckingham_site_masks ( const std::vector< MoleculeState > & states ) const

Compute which atom-atom pairs are within the Buckingham cutoff for each neighbor pair at the given molecular states.

Returns a per-neighbor-pair boolean mask (row-major, nA*nB) indicating inclusion.

◆ compute_energy()

double occ::mults::CrystalEnergy::compute_energy ( const std::vector< MoleculeState > & molecules )

Compute energy only (faster, for line search).

◆ compute_with_hessian()

CrystalEnergyResultWithHessian occ::mults::CrystalEnergy::compute_with_hessian ( const std::vector< MoleculeState > & molecules )

Compute energy, gradient, and Hessian for given molecular states.

Hessian is assembled analytically from pair terms (short-range full rigid-body and full Cartesian multipole electrostatics). Ewald site-position Hessian terms are included when enabled; exactness for the full model is reported by exact_for_model.

◆ crystal()

const crystal::Crystal & occ::mults::CrystalEnergy::crystal ( ) const

inline

Get the underlying crystal.

◆ cutoff_radius()

double occ::mults::CrystalEnergy::cutoff_radius ( ) const

inline

◆ debug_pair_energies()

std::vector< PairEnergyDebug > occ::mults::CrystalEnergy::debug_pair_energies ( const std::vector< MoleculeState > & molecules )

Compute per-pair debug breakdown at current states.

◆ elec_site_cutoff()

double occ::mults::CrystalEnergy::elec_site_cutoff ( ) const

inline

◆ electrostatic_taper()

const CutoffSpline & occ::mults::CrystalEnergy::electrostatic_taper ( ) const

inline

◆ electrostatic_taper_in_hessian()

bool occ::mults::CrystalEnergy::electrostatic_taper_in_hessian ( ) const

inline

◆ force_field() [1/2]

ForceFieldParams & occ::mults::CrystalEnergy::force_field ( )

inline

Access force field parameters.

◆ force_field() [2/2]

const ForceFieldParams & occ::mults::CrystalEnergy::force_field ( ) const

inline

◆ get_aniso_params()

AnisotropicRepulsionParams occ::mults::CrystalEnergy::get_aniso_params	(	int	type1,
		int	type2
	)		const

inline

◆ get_buckingham_params()

BuckinghamParams occ::mults::CrystalEnergy::get_buckingham_params	(	int	Z1,
		int	Z2
	)		const

inline

◆ get_buckingham_params_for_types()

BuckinghamParams occ::mults::CrystalEnergy::get_buckingham_params_for_types	(	int	type1,
		int	type2
	)		const

inline

◆ has_aniso_params()

bool occ::mults::CrystalEnergy::has_aniso_params	(	int	type1,
		int	type2
	)		const

inline

◆ has_any_aniso_params()

bool occ::mults::CrystalEnergy::has_any_aniso_params ( ) const

inline

◆ has_buckingham_params()

bool occ::mults::CrystalEnergy::has_buckingham_params	(	int	Z1,
		int	Z2
	)		const

inline

◆ has_typed_buckingham_params()

bool occ::mults::CrystalEnergy::has_typed_buckingham_params	(	int	type1,
		int	type2
	)		const

inline

◆ initial_states()

std::vector< MoleculeState > occ::mults::CrystalEnergy::initial_states ( ) const

Get initial states from crystal geometry.

◆ max_interaction_order()

int occ::mults::CrystalEnergy::max_interaction_order ( ) const

inline

◆ max_multipole_rank()

int occ::mults::CrystalEnergy::max_multipole_rank ( ) const

Get maximum multipole rank across all sites.

◆ molecule_geometry()

const std::vector< MoleculeGeometry > & occ::mults::CrystalEnergy::molecule_geometry ( ) const

inline

Access molecule geometry (body-frame atom positions).

◆ neighbor_list()

const std::vector< NeighborPair > & occ::mults::CrystalEnergy::neighbor_list ( ) const

inline

Get the neighbor list.

◆ neighbor_pairs()

const std::vector< NeighborPair > & occ::mults::CrystalEnergy::neighbor_pairs ( ) const

inline

Get neighbor list.

◆ neighbor_shell_histogram()

std::vector< int > occ::mults::CrystalEnergy::neighbor_shell_histogram ( ) const

Neighbor shell histogram for quick sanity checks.

◆ num_molecules()

int occ::mults::CrystalEnergy::num_molecules ( ) const

inline

Number of molecules in asymmetric unit.

◆ num_neighbor_pairs()

size_t occ::mults::CrystalEnergy::num_neighbor_pairs ( ) const

inline

Get number of neighbor pairs.

◆ num_sites()

size_t occ::mults::CrystalEnergy::num_sites ( ) const

Get total number of multipole sites.

◆ operator=()

CrystalEnergy & occ::mults::CrystalEnergy::operator= ( CrystalEnergy && )

noexcept

◆ set_buckingham_params()

void occ::mults::CrystalEnergy::set_buckingham_params	(	int	Z1,
		int	Z2,
		const BuckinghamParams &	params
	)

inline

Get/set Buckingham parameters for atom pair.

◆ set_buckingham_site_cutoff()

void occ::mults::CrystalEnergy::set_buckingham_site_cutoff ( double cutoff )

inline

Set a separate per-site cutoff for Buckingham (default: same as neighbor cutoff).

Use a larger value than the neighbor cutoff to reduce derivative discontinuities near the neighbor boundary.

◆ set_cutoff_radius()

void occ::mults::CrystalEnergy::set_cutoff_radius ( double cutoff )

◆ set_elec_site_cutoff()

void occ::mults::CrystalEnergy::set_elec_site_cutoff ( double cutoff )

inline

Set per-site cutoff for electrostatic interactions (Angstrom).

Default 0.0 means no per-site cutoff (all site pairs within included molecule pairs are computed). DMACRYS applies RANG2 per-site cutoff in its PAIR module for higher multipole terms.

◆ set_electrostatic_taper()

void occ::mults::CrystalEnergy::set_electrostatic_taper	(	double	r_on,
		double	r_off,
		int	order = `3`
	)

Set DMACRYS-style electrostatic spline taper.

f=1 for r<=r_on, spline to 0 over (r_on,r_off], zero beyond r_off. Order must be 3 (cubic) or 5 (quintic).

◆ set_electrostatic_taper_in_hessian()

void occ::mults::CrystalEnergy::set_electrostatic_taper_in_hessian ( bool enable )

inline

When false, the electrostatic taper is applied to energy and gradient but NOT to the pair Hessian.

This matches DMACRYS behaviour where the multipole SEC array does not include spline chain-rule terms.

◆ set_ewald_dipole()

void occ::mults::CrystalEnergy::set_ewald_dipole ( bool enable )

inline

Enable/disable dipole Ewald (charge-dipole + dipole-dipole).

Default is true (DMACRYS computes Ewald for qq, qμ, and μμ).

◆ set_fixed_site_masks()

void occ::mults::CrystalEnergy::set_fixed_site_masks ( std::vector< std::vector< bool > > masks )

inline

Set frozen site-pair masks.

When non-empty, compute_short_range_pair uses only the atom pairs marked true, bypassing the distance cutoff. This ensures a smoother energy surface under cell/molecular perturbations.

◆ set_initial_states()

void occ::mults::CrystalEnergy::set_initial_states ( std::vector< MoleculeState > states )

Set initial molecule states directly.

◆ set_max_interaction_order()

void occ::mults::CrystalEnergy::set_max_interaction_order ( int max_order )

inline

Set maximum interaction order for electrostatics (rankA + rankB <= max).

Default -1 means no truncation (compute all orders up to 2*max_rank). Set to 4 to match DMACRYS truncation.

◆ set_molecule_geometry()

void occ::mults::CrystalEnergy::set_molecule_geometry ( std::vector< MoleculeGeometry > geometry )

Set molecule geometry directly (bypasses Crystal's molecule detection).

◆ set_neighbor_list()

void occ::mults::CrystalEnergy::set_neighbor_list ( const std::vector< NeighborPair > & neighbors )

Set neighbor list directly (e.g. to reuse a list from another CrystalEnergy).

◆ set_short_range_taper()

void occ::mults::CrystalEnergy::set_short_range_taper	(	double	r_on,
		double	r_off,
		int	order = `3`
	)

Set DMACRYS-style short-range spline taper.

◆ set_short_range_type_labels()

void occ::mults::CrystalEnergy::set_short_range_type_labels ( const std::map< int, std::string > & labels )

inline

◆ set_typed_aniso_params()

void occ::mults::CrystalEnergy::set_typed_aniso_params ( const std::map< std::pair< int, int >, AnisotropicRepulsionParams > & params )

inline

Set/query anisotropic repulsion parameters (typed).

◆ set_typed_buckingham_params() [1/2]

void occ::mults::CrystalEnergy::set_typed_buckingham_params ( const std::map< std::pair< int, int >, BuckinghamParams > & params )

inline

◆ set_typed_buckingham_params() [2/2]

void occ::mults::CrystalEnergy::set_typed_buckingham_params	(	int	type1,
		int	type2,
		const BuckinghamParams &	params
	)

inline

◆ set_use_com_elec_gate()

void occ::mults::CrystalEnergy::set_use_com_elec_gate ( bool enable )

inline

Enable COM-based gate for electrostatic interactions.

When enabled, only molecule pairs with COM distance <= cutoff_radius contribute to electrostatics (matching DMACRYS TBLCNT behavior). Buckingham is unaffected — uses full atom-based neighbor list. Default is true for DMACRYS compatibility.

◆ short_range_taper()

const CutoffSpline & occ::mults::CrystalEnergy::short_range_taper ( ) const

inline

◆ short_range_type_atomic_number()

static int occ::mults::CrystalEnergy::short_range_type_atomic_number ( int type_code )

inlinestatic

Map a Williams/NEIGHCRYS type code to element Z, or 0 if unknown.

◆ short_range_type_label()

static const char * occ::mults::CrystalEnergy::short_range_type_label ( int type_code )

inlinestatic

Convert a Williams/NEIGHCRYS type code to a short label (e.g. 512 -> C_W3).

◆ short_range_type_name()

std::string occ::mults::CrystalEnergy::short_range_type_name ( int type_code ) const

inline

◆ update_lattice()

void occ::mults::CrystalEnergy::update_lattice	(	const crystal::Crystal &	strained_crystal,
		std::vector< MoleculeState >	new_states
	)

Update the crystal lattice for strained evaluation.

Keeps: neighbors, force field, geometry (body-frame), multipoles. Updates: crystal (for cell translations + Ewald), initial states.

◆ update_neighbors() [1/2]

void occ::mults::CrystalEnergy::update_neighbors ( )

Update neighbor list (called if molecules move significantly).

◆ update_neighbors() [2/2]

void occ::mults::CrystalEnergy::update_neighbors ( const std::vector< MoleculeState > & states )

Update neighbor list using current molecule states.

For explicit neighbor mode (all UC molecules), this rebuilds the list from current COM positions and orientations.

◆ use_com_elec_gate()

bool occ::mults::CrystalEnergy::use_com_elec_gate ( ) const

inline

◆ use_ewald()

bool occ::mults::CrystalEnergy::use_ewald ( ) const

inline

◆ uses_short_range_typing()

bool occ::mults::CrystalEnergy::uses_short_range_typing ( ) const

inline

◆ uses_williams_atom_typing()

bool occ::mults::CrystalEnergy::uses_williams_atom_typing ( ) const

inline

◆ williams_de_params()

static std::map< std::pair< int, int >, BuckinghamParams > occ::mults::CrystalEnergy::williams_de_params ( )

inlinestatic

Williams DE Buckingham parameters (built-in).

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

/home/runner/work/occ/occ/include/occ/mults/crystal_energy.h

Classes

Public Member Functions

Static Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ CrystalEnergy() [1/3]

◆ CrystalEnergy() [2/3]

◆ ~CrystalEnergy()

◆ CrystalEnergy() [3/3]

Member Function Documentation

◆ buckingham_site_cutoff()

◆ build_neighbor_list_from_positions()

◆ can_compute_exact_hessian()

◆ clear_electrostatic_taper()

◆ clear_fixed_site_masks()

◆ clear_short_range_taper()

◆ clear_typed_buckingham_params()

◆ compute()

◆ compute_buckingham_site_masks()

◆ compute_energy()

◆ compute_with_hessian()

◆ crystal()

◆ cutoff_radius()

◆ debug_pair_energies()

◆ elec_site_cutoff()

◆ electrostatic_taper()

◆ electrostatic_taper_in_hessian()

◆ force_field() [1/2]

◆ force_field() [2/2]

◆ get_aniso_params()

◆ get_buckingham_params()

◆ get_buckingham_params_for_types()

◆ has_aniso_params()

◆ has_any_aniso_params()

◆ has_buckingham_params()

◆ has_typed_buckingham_params()

◆ initial_states()

◆ max_interaction_order()

◆ max_multipole_rank()

◆ molecule_geometry()

◆ neighbor_list()

◆ neighbor_pairs()

◆ neighbor_shell_histogram()

◆ num_molecules()

◆ num_neighbor_pairs()

◆ num_sites()

◆ operator=()

◆ set_buckingham_params()

◆ set_buckingham_site_cutoff()

◆ set_cutoff_radius()

◆ set_elec_site_cutoff()

◆ set_electrostatic_taper()

◆ set_electrostatic_taper_in_hessian()

◆ set_ewald_dipole()

◆ set_fixed_site_masks()

◆ set_initial_states()

◆ set_max_interaction_order()

◆ set_molecule_geometry()

◆ set_neighbor_list()

◆ set_short_range_taper()

◆ set_short_range_type_labels()

◆ set_typed_aniso_params()

◆ set_typed_buckingham_params() [1/2]

◆ set_typed_buckingham_params() [2/2]

◆ set_use_com_elec_gate()

◆ short_range_taper()

◆ short_range_type_atomic_number()

◆ short_range_type_label()

◆ short_range_type_name()

◆ update_lattice()

◆ update_neighbors() [1/2]

◆ update_neighbors() [2/2]

◆ use_com_elec_gate()

◆ use_ewald()

◆ uses_short_range_typing()

◆ uses_williams_atom_typing()

◆ williams_de_params()