BALL  1.4.1
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Protected Attributes | Private Attributes
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

Definition at line 36 of file amberNonBonded.h.


Constructor & Destructor Documentation

Default constructor.

Constructor.

Copy constructor

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

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

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

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.

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

Definition at line 245 of file amberNonBonded.h.

Definition at line 200 of file amberNonBonded.h.

Definition at line 212 of file amberNonBonded.h.

Definition at line 204 of file amberNonBonded.h.

Definition at line 216 of file amberNonBonded.h.

Definition at line 208 of file amberNonBonded.h.

Definition at line 167 of file amberNonBonded.h.

Definition at line 249 of file amberNonBonded.h.

Definition at line 226 of file amberNonBonded.h.

Definition at line 221 of file amberNonBonded.h.

Definition at line 188 of file amberNonBonded.h.

Definition at line 183 of file amberNonBonded.h.

Definition at line 192 of file amberNonBonded.h.

Definition at line 196 of file amberNonBonded.h.

Definition at line 234 of file amberNonBonded.h.

Definition at line 230 of file amberNonBonded.h.

Definition at line 239 of file amberNonBonded.h.

Definition at line 247 of file amberNonBonded.h.

Definition at line 171 of file amberNonBonded.h.

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