occ::mults::ForceFieldParams Class Reference

Manages force field parameters for short-range interactions. More...

#include <force_field_params.h>

Public Member Functions
void	set_buckingham (int Z1, int Z2, const BuckinghamParams &p)
BuckinghamParams	get_buckingham (int Z1, int Z2) const
bool	has_buckingham (int Z1, int Z2) const
void	set_typed_buckingham (int type1, int type2, const BuckinghamParams &p)
void	set_typed_buckingham (const std::map< std::pair< int, int >, BuckinghamParams > &params)
void	clear_typed_buckingham ()
bool	has_typed_buckingham (int type1, int type2) const
BuckinghamParams	get_typed_buckingham (int type1, int type2) const
BuckinghamParams	get_buckingham_for_types (int type1, int type2) const
	Look up typed params, falling back to element-based if not found.
void	set_typed_aniso (const std::map< std::pair< int, int >, AnisotropicRepulsionParams > &params)
bool	has_aniso (int type1, int type2) const
AnisotropicRepulsionParams	get_aniso (int type1, int type2) const
bool	has_any_aniso () const
void	set_type_labels (const std::map< int, std::string > &labels)
std::string	type_name (int type_code) const
const std::map< std::pair< int, int >, LennardJonesParams > &	lj_params () const
bool	use_williams_atom_typing () const
bool	use_short_range_typing () const
void	set_use_williams_atom_typing (bool v)
void	set_use_short_range_typing (bool v)

Static Public Member Functions
static std::map< std::pair< int, int >, BuckinghamParams >	williams_de_params ()
	Williams DE Buckingham parameters by element pair (kJ/mol, Angstrom).
static std::map< std::pair< int, int >, BuckinghamParams >	williams_typed_params ()
	Williams typed Buckingham parameters by type code pair (kJ/mol, Angstrom).
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 int	classify_williams_type (int idx, const std::vector< std::vector< int > > &neighbors, const std::vector< int > &atomic_numbers)
	Classify atom types using Williams bonding rules.
static std::vector< std::vector< int > >	bonded_neighbors (const std::vector< int > &atomic_numbers, const std::vector< Vec3 > &positions)
	Find bonded neighbors by covalent radius + tolerance.

Detailed Description

Manages force field parameters for short-range interactions.

Handles element-based Buckingham, type-code-based Buckingham, anisotropic repulsion, and Williams DE built-in tables.

Member Function Documentation

bonded_neighbors()

static std::vector< std::vector< int > > occ::mults::ForceFieldParams::bonded_neighbors ( const std::vector< int > &  atomic_numbers, const std::vector< Vec3 > &  positions  )

static

Find bonded neighbors by covalent radius + tolerance.

classify_williams_type()

static int occ::mults::ForceFieldParams::classify_williams_type ( int  idx, const std::vector< std::vector< int > > &  neighbors, const std::vector< int > &  atomic_numbers  )

static

Classify atom types using Williams bonding rules.

Updates short_range_type_codes in-place.

clear_typed_buckingham()

void occ::mults::ForceFieldParams::clear_typed_buckingham

(

)

get_aniso()

AnisotropicRepulsionParams occ::mults::ForceFieldParams::get_aniso	(	int	type1,
		int	type2
	)		const

get_buckingham()

BuckinghamParams occ::mults::ForceFieldParams::get_buckingham	(	int	Z1,
		int	Z2
	)		const

get_buckingham_for_types()

BuckinghamParams occ::mults::ForceFieldParams::get_buckingham_for_types	(	int	type1,
		int	type2
	)		const

Look up typed params, falling back to element-based if not found.

get_typed_buckingham()

BuckinghamParams occ::mults::ForceFieldParams::get_typed_buckingham	(	int	type1,
		int	type2
	)		const

has_aniso()

bool occ::mults::ForceFieldParams::has_aniso	(	int	type1,
		int	type2
	)		const

has_any_aniso()

bool occ::mults::ForceFieldParams::has_any_aniso ( ) const

inline

has_buckingham()

bool occ::mults::ForceFieldParams::has_buckingham	(	int	Z1,
		int	Z2
	)		const

has_typed_buckingham()

bool occ::mults::ForceFieldParams::has_typed_buckingham	(	int	type1,
		int	type2
	)		const

lj_params()

const std::map< std::pair< int, int >, LennardJonesParams > & occ::mults::ForceFieldParams::lj_params ( ) const

inline

set_buckingham()

void occ::mults::ForceFieldParams::set_buckingham	(	int	Z1,
		int	Z2,
		const BuckinghamParams &	p
	)

set_type_labels()

void occ::mults::ForceFieldParams::set_type_labels

(

const std::map< int, std::string > &

labels

)

set_typed_aniso()

void occ::mults::ForceFieldParams::set_typed_aniso

(

const std::map< std::pair< int, int >, AnisotropicRepulsionParams > &

params

)

set_typed_buckingham() [1/2]

void occ::mults::ForceFieldParams::set_typed_buckingham

(

const std::map< std::pair< int, int >, BuckinghamParams > &

params

)

set_typed_buckingham() [2/2]

void occ::mults::ForceFieldParams::set_typed_buckingham	(	int	type1,
		int	type2,
		const BuckinghamParams &	p
	)

set_use_short_range_typing()

void occ::mults::ForceFieldParams::set_use_short_range_typing ( bool  v )

inline

set_use_williams_atom_typing()

void occ::mults::ForceFieldParams::set_use_williams_atom_typing ( bool  v )

inline

short_range_type_atomic_number()

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

static

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

short_range_type_label()

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

static

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

type_name()

std::string occ::mults::ForceFieldParams::type_name

(

int

type_code

)

const

use_short_range_typing()

bool occ::mults::ForceFieldParams::use_short_range_typing ( ) const

inline

use_williams_atom_typing()

bool occ::mults::ForceFieldParams::use_williams_atom_typing ( ) const

inline

williams_de_params()

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

static

Williams DE Buckingham parameters by element pair (kJ/mol, Angstrom).

williams_typed_params()

static std::map< std::pair< int, int >, BuckinghamParams > occ::mults::ForceFieldParams::williams_typed_params ( )

static

Williams typed Buckingham parameters by type code pair (kJ/mol, Angstrom).

---

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

• /home/runner/work/occ/occ/include/occ/mults/force_field_params.h