BALL::AmberNonBonded Class Reference

#include <BALL/MOLMEC/AMBER/amberNonBonded.h>

Inheritance diagram for BALL::AmberNonBonded:
BALL::ForceFieldComponent

List of all members.

Public Member Functions

Constructors and Destructors
 AmberNonBonded ()
 AmberNonBonded (ForceField &force_field)
 AmberNonBonded (const AmberNonBonded &amber_non_bonded)
virtual ~AmberNonBonded ()
const AmberNonBondedoperator= (const AmberNonBonded &anb)
virtual void clear ()
bool operator== (const AmberNonBonded &anb)
Setup Methods
virtual bool setup () throw (Exception::TooManyErrors)
Accessors
virtual double updateEnergy ()
virtual void updateForces ()
virtual void update () throw (Exception::TooManyErrors)
virtual double getElectrostaticEnergy () const
virtual double getVdwEnergy () const
Neighbourhood and Parameter calculations
virtual
MolmecSupport::PairListAlgorithmType 
determineMethodOfAtomPairGeneration ()
virtual void buildVectorOfNonBondedAtomPairs (const std::vector< std::pair< Atom *, Atom * > > &atom_vector, const LennardJones &lennard_jones, const Potential1210 &hydrogen_bond) throw (Exception::TooManyErrors)

Protected Attributes

double electrostatic_energy_
double vdw_energy_

Private Attributes

vector< LennardJones::Datanon_bonded_
vector< char > is_hydrogen_bond_
Size number_of_1_4_
Size number_of_h_bonds_
double cut_off_
double cut_off_vdw_
double cut_on_vdw_
double cut_off_electrostatic_
double cut_on_electrostatic_
double inverse_distance_off_on_vdw_3_
double inverse_distance_off_on_electrostatic_3_
double scaling_vdw_1_4_
double scaling_electrostatic_1_4_
bool use_dist_depend_dielectric_
MolmecSupport::PairListAlgorithmType algorithm_type_
LennardJones van_der_waals_
Potential1210 hydrogen_bond_

Detailed Description

Amber NonBonded (VdW + Electrostatic) component


Constructor & Destructor Documentation

BALL::AmberNonBonded::AmberNonBonded ( )

Default constructor.

BALL::AmberNonBonded::AmberNonBonded ( ForceField force_field)

Constructor.

BALL::AmberNonBonded::AmberNonBonded ( const AmberNonBonded amber_non_bonded)

Copy constructor

virtual BALL::AmberNonBonded::~AmberNonBonded ( ) [virtual]

Destructor.


Member Function Documentation

virtual void BALL::AmberNonBonded::buildVectorOfNonBondedAtomPairs ( const std::vector< std::pair< Atom *, Atom * > > &  atom_vector,
const LennardJones lennard_jones,
const Potential1210 hydrogen_bond 
) throw (Exception::TooManyErrors) [virtual]

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

virtual void BALL::AmberNonBonded::clear ( ) [virtual]

Clear method

virtual MolmecSupport::PairListAlgorithmType BALL::AmberNonBonded::determineMethodOfAtomPairGeneration ( ) [virtual]

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

virtual double BALL::AmberNonBonded::getElectrostaticEnergy ( ) const [virtual]

Return the electrostatic energy.

virtual double BALL::AmberNonBonded::getVdwEnergy ( ) const [virtual]

Return the Van-der-Waals energy.

const AmberNonBonded& BALL::AmberNonBonded::operator= ( const AmberNonBonded anb)

Assignment Assignment operator

bool BALL::AmberNonBonded::operator== ( const AmberNonBonded anb)

Predicates Equality operator

virtual bool BALL::AmberNonBonded::setup ( ) throw (Exception::TooManyErrors) [virtual]

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::AmberNonBonded::update ( ) throw (Exception::TooManyErrors) [virtual]

Update the pair list. This method is called by the force field whenever ForceField::update is called. It is used to recalculate the nonbonded pair list.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::AmberNonBonded::updateEnergy ( ) [virtual]

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::AmberNonBonded::updateForces ( ) [virtual]

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.


Member Data Documentation