BALL::VanDerWaals Class Reference

#include <BALL/SCORING/COMPONENTS/vanDerWaals.h>

Inheritance diagram for BALL::VanDerWaals:

List of all members.

Classes
struct	Default
struct	Option
Public Types
enum	CalculationMethod { CALCULATION__FULL_LJ_POTENTIAL, CALCULATION__SOFTENED_LJ_POTENTIAL_SIMPLE, CALCULATION__SOFTENED_LJ_POTENTIAL_LOG }
Public Member Functions
	VanDerWaals ()
	VanDerWaals (ScoringFunction &sf)
	VanDerWaals (ScoringComponent &sc)
virtual	~VanDerWaals ()
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_
Private Member Functions
double	calculateVDWEnergy_ (const AtomVector &atom_vector)
Size	createNonBondedList_ (const ForceField::PairVector &atom_pair_vector)
Private Attributes
System	vdw_system_
Molecule *	vdw_receptor_
Molecule *	vdw_ligand_
Size	calculation_method_
float	cut_on_vdw_
float	cut_off_vdw_
float	scaling_vdw_1_4_
float	softening_limit_
Size	verbosity_

---

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.

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Constructor & Destructor Documentation

BALL::VanDerWaals::VanDerWaals

(

)

BALL::VanDerWaals::VanDerWaals

(

ScoringFunction &

sf

)

BALL::VanDerWaals::VanDerWaals

(

ScoringComponent &

sc

)

virtual BALL::VanDerWaals::~VanDerWaals

(

)

[virtual]

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Member Function Documentation

virtual double BALL::VanDerWaals::calculateScore

(

)

[virtual]

Reimplemented from BALL::ScoringComponent.

double BALL::VanDerWaals::calculateVDWEnergy_

(

const AtomVector &

atom_vector

)

[private]

virtual void BALL::VanDerWaals::clear

(

)

[virtual]

Reimplemented from BALL::ScoringComponent.

Size BALL::VanDerWaals::createNonBondedList_

(

const ForceField::PairVector &

atom_pair_vector

)

[private]

virtual bool BALL::VanDerWaals::setup

(

)

[virtual]

Reimplemented from BALL::ScoringComponent.

---

Member Data Documentation

Size BALL::VanDerWaals::calculation_method_ [private]

float BALL::VanDerWaals::cut_off_vdw_ [private]

float BALL::VanDerWaals::cut_on_vdw_ [private]

Potential1210 BALL::VanDerWaals::hydrogen_bond_ [protected]

std::vector<bool> BALL::VanDerWaals::is_hydrogen_bond_ [protected]

LennardJones BALL::VanDerWaals::lennard_jones_ [protected]

std::vector<LennardJones::Data> BALL::VanDerWaals::non_bonded_ [protected]

Size BALL::VanDerWaals::number_of_1_4_ [protected]

Size BALL::VanDerWaals::number_of_h_bonds_ [protected]

float BALL::VanDerWaals::scaling_vdw_1_4_ [private]

float BALL::VanDerWaals::softening_limit_ [private]

Molecule* BALL::VanDerWaals::vdw_ligand_ [private]

Molecule* BALL::VanDerWaals::vdw_receptor_ [private]

System BALL::VanDerWaals::vdw_system_ [private]

Size BALL::VanDerWaals::verbosity_ [private]