Builds filtered S-function term lists from multipole pairs. More...

#include <sfunction_term_builder.h>

Public Member Functions
	SFunctionTermListBuilder (int max_rank=4, double tolerance=1e-12)
SFunctionTermList	build_electrostatic_terms (const occ::dma::Mult &mult1, const occ::dma::Mult &mult2, int max_interaction_rank=-1) const
	Build term list for electrostatic interaction.

Static Public Member Functions
static int	get_total_term_count (int rank1, int rank2)
	Get expected term count for full interaction (no filtering).

Detailed Description

Builds filtered S-function term lists from multipole pairs.

Implements Orient's optimization: only include terms where Q(t1)*Q(t2) != 0 This typically skips 75-85% of terms for hexadecapole interactions.

Constructor & Destructor Documentation

occ::mults::SFunctionTermListBuilder::SFunctionTermListBuilder	(	int	max_rank = 4,
		double	tolerance = 1e-12 )

explicit

Parameters

max_rank	Maximum multipole rank (0-5)
tolerance	Threshold below which multipole components are zero

SFunctionTermList occ::mults::SFunctionTermListBuilder::build_electrostatic_terms	(	const occ::dma::Mult &	mult1,
		const occ::dma::Mult &	mult2,
		int	max_interaction_rank = -1 ) const

Build term list for electrostatic interaction.

Only includes terms where:

Parameters

mult1	Multipole at site A
mult2	Multipole at site B
max_interaction_rank	Maximum l1+l2 to include (-1 = no limit)

int occ::mults::SFunctionTermListBuilder::get_total_term_count	(	int	rank1,
		int	rank2 )

static

Get expected term count for full interaction (no filtering).

Parameters

rank1	Max rank of multipole 1
rank2	Max rank of multipole 2

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