BALL::VanDerWaals Class Reference

SLICK van-der-Waals Component based on AmberNonBonded \ { Definition:} {BALL/SCORING/COMPONENTS/vanDerWaals.h}. More...

#include <vanDerWaals.h>

Inherits BALL::ScoringComponent.

List of all members.

Public Types
enum	CalculationMethod { CALCULATION__FULL_LJ_POTENTIAL, CALCULATION__SOFTENED_LJ_POTENTIAL_SIMPLE, CALCULATION__SOFTENED_LJ_POTENTIAL_LOG }
Public Member Functions
	VanDerWaals (ScoringFunction &sf)
	VanDerWaals (ScoringComponent &sc)
virtual void	clear ()
virtual bool	setup ()
virtual double	calculateScore ()
Protected Attributes
std::vector< LennardJones::Data >	non_bonded_
std::vector< bool >	is_hydrogen_bond_
Size	number_of_1_4_
Size	number_of_h_bonds_
LennardJones	lennard_jones_
Potential1210	hydrogen_bond_

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Detailed Description

SLICK van-der-Waals Component based on AmberNonBonded \ { Definition:} {BALL/SCORING/COMPONENTS/vanDerWaals.h}.

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Member Enumeration Documentation

enum BALL::VanDerWaals::CalculationMethod

Enumerator:

CALCULATION__FULL_LJ_POTENTIAL	Full Lennard-Jones 6-12 potential.
CALCULATION__SOFTENED_LJ_POTENTIAL_SIMPLE	Softened Lennard-Jones 6-12 potential (simple cut).
CALCULATION__SOFTENED_LJ_POTENTIAL_LOG	Log-Softened Lennard-Jones 6-12 potential.