BALL::CharmmNonBonded Class Reference
[CHARMM Force Field.]

#include <BALL/MOLMEC/CHARMM/charmmNonBonded.h>

Inheritance diagram for BALL::CharmmNonBonded:

List of all members.

Public Member Functions
Constructors and Destructors
	CharmmNonBonded ()
	CharmmNonBonded (ForceField &force_field)
	CharmmNonBonded (const CharmmNonBonded &charmm_non_bonded)
virtual	~CharmmNonBonded ()
Assignment
const CharmmNonBonded &	operator= (const CharmmNonBonded &charmm_non_bonded)
virtual void	clear ()
Predicates
bool	operator== (const CharmmNonBonded &charmm_non_bonded)
Setup Methods
virtual bool	setup () throw (Exception::TooManyErrors)
Accessors
virtual double	updateEnergy ()
virtual void	updateForces ()
virtual double	getElectrostaticEnergy () const
virtual double	getVdwEnergy () const
virtual double	getSolvationEnergy () const
Neighbourhood and Parameter calculations
virtual MolmecSupport::PairListAlgorithmType	determineMethodOfAtomPairGeneration ()
virtual void	buildVectorOfNonBondedAtomPairs (const std::vector< std::pair< Atom *, Atom * > > &atom_vector) throw (Exception::TooManyErrors)
Protected Attributes
double	electrostatic_energy_
double	vdw_energy_
double	solvation_energy_
Private Attributes
vector< LennardJones::Data >	non_bonded_
vector< bool >	is_torsion_
Size	number_of_1_4_
float	cut_off_
float	cut_off_vdw_
float	cut_on_vdw_
float	cut_off_electrostatic_
float	cut_on_electrostatic_
float	cut_off_solvation_
float	cut_on_solvation_
float	inverse_difference_off_on_vdw_3_
float	inverse_difference_off_on_solvation_3_
float	inverse_difference_off_on_electrostatic_3_
float	scaling_vdw_1_4_
float	scaling_electrostatic_1_4_
bool	use_dist_depend_dielectric_
MolmecSupport::PairListAlgorithmType	algorithm_type_
LennardJones	van_der_waals_parameters_
LennardJones	van_der_waals_parameters_14_
CharmmEEF1	solvation_parameters_
vector< CharmmEEF1::Values >	solvation_
bool	use_solvation_component_

---

Detailed Description

Charmm NonBonded component. This force field component implements the non-bonded interactions in the CHARMM force field: van-der-Waals interaction, electrostatics, and solvation (in EEF1 only).

---

Constructor & Destructor Documentation

BALL::CharmmNonBonded::CharmmNonBonded

(

)

Default constructor.

BALL::CharmmNonBonded::CharmmNonBonded

(

ForceField &

force_field

)

Constructor.

BALL::CharmmNonBonded::CharmmNonBonded

(

const CharmmNonBonded &

charmm_non_bonded

)

Copy constructor

virtual BALL::CharmmNonBonded::~CharmmNonBonded

(

)

[virtual]

Destructor.

---

Member Function Documentation

virtual void BALL::CharmmNonBonded::buildVectorOfNonBondedAtomPairs

(

const std::vector< std::pair< Atom *, Atom * > > &

atom_vector

)

throw (Exception::TooManyErrors) [virtual]

Build a vector of non-bonded atom pairs with the vdw parameters

virtual void BALL::CharmmNonBonded::clear

(

)

[virtual]

Clear method

virtual MolmecSupport::PairListAlgorithmType BALL::CharmmNonBonded::determineMethodOfAtomPairGeneration

(

)

[virtual]

Computes the most efficient way to calculate the non-bonded atom pairs

virtual double BALL::CharmmNonBonded::getElectrostaticEnergy

(

)

const [virtual]

Return the electrostatic energy.

virtual double BALL::CharmmNonBonded::getSolvationEnergy

(

)

const [virtual]

Return the solvation energy.

virtual double BALL::CharmmNonBonded::getVdwEnergy

(

)

const [virtual]

Return the Van-der-Waals energy.

const CharmmNonBonded& BALL::CharmmNonBonded::operator=

(

const CharmmNonBonded &

charmm_non_bonded

)

Assignment operator

bool BALL::CharmmNonBonded::operator==

(

const CharmmNonBonded &

charmm_non_bonded

)

Equality operator

virtual bool BALL::CharmmNonBonded::setup

(

)

throw (Exception::TooManyErrors) [virtual]

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::CharmmNonBonded::updateEnergy

(

)

[virtual]

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::CharmmNonBonded::updateForces

(

)

[virtual]

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

---

Member Data Documentation

MolmecSupport::PairListAlgorithmType BALL::CharmmNonBonded::algorithm_type_ [private]

float BALL::CharmmNonBonded::cut_off_ [private]

float BALL::CharmmNonBonded::cut_off_electrostatic_ [private]

float BALL::CharmmNonBonded::cut_off_solvation_ [private]

float BALL::CharmmNonBonded::cut_off_vdw_ [private]

float BALL::CharmmNonBonded::cut_on_electrostatic_ [private]

float BALL::CharmmNonBonded::cut_on_solvation_ [private]

float BALL::CharmmNonBonded::cut_on_vdw_ [private]

double BALL::CharmmNonBonded::electrostatic_energy_ [protected]

float BALL::CharmmNonBonded::inverse_difference_off_on_electrostatic_3_ [private]

float BALL::CharmmNonBonded::inverse_difference_off_on_solvation_3_ [private]

float BALL::CharmmNonBonded::inverse_difference_off_on_vdw_3_ [private]

vector<bool> BALL::CharmmNonBonded::is_torsion_ [private]

vector<LennardJones::Data> BALL::CharmmNonBonded::non_bonded_ [private]

Size BALL::CharmmNonBonded::number_of_1_4_ [private]

float BALL::CharmmNonBonded::scaling_electrostatic_1_4_ [private]

float BALL::CharmmNonBonded::scaling_vdw_1_4_ [private]

vector<CharmmEEF1::Values> BALL::CharmmNonBonded::solvation_ [private]

double BALL::CharmmNonBonded::solvation_energy_ [protected]

CharmmEEF1 BALL::CharmmNonBonded::solvation_parameters_ [private]

bool BALL::CharmmNonBonded::use_dist_depend_dielectric_ [private]

bool BALL::CharmmNonBonded::use_solvation_component_ [private]

LennardJones BALL::CharmmNonBonded::van_der_waals_parameters_ [private]

LennardJones BALL::CharmmNonBonded::van_der_waals_parameters_14_ [private]

double BALL::CharmmNonBonded::vdw_energy_ [protected]