Electrostatic Potential (ESP) evaluation using multipoles and S-functions. More...

#include <esp.h>

Public Member Functions
	MultipoleESP (int max_rank=4)
	Constructor.

double	compute_esp_at_point (const occ::dma::Mult &multipole, const Vec3 &site_position, const Vec3 &eval_point) const
	Compute ESP at a point due to a single multipole site.

std::vector< double >	compute_esp_at_points (const occ::dma::Mult &multipole, const Vec3 &site_position, const std::vector< Vec3 > &eval_points) const
	Compute ESP at multiple points due to a single multipole site.

double	compute_interaction_energy (const occ::dma::Mult &mult1, const Vec3 &pos1, const occ::dma::Mult &mult2, const Vec3 &pos2) const
	Compute interaction energy between two multipole sites.

Detailed Description

Electrostatic Potential (ESP) evaluation using multipoles and S-functions.

This class evaluates the electrostatic potential at points in space due to multipole distributions, following Orient's implementation.

Constructor & Destructor Documentation

occ::mults::MultipoleESP::MultipoleESP ( int max_rank = 4 )

explicit

Constructor.

Parameters

max_rank Maximum multipole rank to handle

double occ::mults::MultipoleESP::compute_esp_at_point	(	const occ::dma::Mult &	multipole,
		const Vec3 &	site_position,
		const Vec3 &	eval_point
	)		const

Compute ESP at a point due to a single multipole site.

Parameters

multipole	The multipole object
site_position	Position of the multipole site
eval_point	Position where ESP is evaluated

std::vector< double > occ::mults::MultipoleESP::compute_esp_at_points	(	const occ::dma::Mult &	multipole,
		const Vec3 &	site_position,
		const std::vector< Vec3 > &	eval_points
	)		const

Compute ESP at multiple points due to a single multipole site.

Parameters

multipole	The multipole object
site_position	Position of the multipole site
eval_points	Positions where ESP is evaluated

double occ::mults::MultipoleESP::compute_interaction_energy	(	const occ::dma::Mult &	mult1,
		const Vec3 &	pos1,
		const occ::dma::Mult &	mult2,
		const Vec3 &	pos2
	)		const

Compute interaction energy between two multipole sites.

Parameters

mult1	First multipole
pos1	Position of first multipole
mult2	Second multipole
pos2	Position of second multipole

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