BALL::AmberNonBonded Class Reference
[AMBER Force
Field.]
Amber
NonBonded (VdW + Electrostatic) component. More...
#include <amberNonBonded.h>
Inheritance diagram for BALL::AmberNonBonded:
[legend]
Public Member Functions |
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Constructors and Destructors
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| AmberNonBonded () | |
| Default constructor. |
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| AmberNonBonded (ForceField &force_field) | |
| Constructor. |
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| AmberNonBonded (const AmberNonBonded &amber_non_bonded) | |
| Copy constructor. |
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| virtual | ~AmberNonBonded () |
| Destructor. |
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| const AmberNonBonded & | operator= (const AmberNonBonded &anb) |
| Assignment. |
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| virtual void | clear () |
| Clear method. |
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| bool | operator== (const AmberNonBonded &anb) |
| Predicates. |
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Setup Methods
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| virtual bool | setup () throw (Exception::TooManyErrors) |
| Setup method. |
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Accessors
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| virtual double | updateEnergy () |
| Calculates and returns the
component's energy. |
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| virtual void | updateForces () |
| Calculates and returns the
component's forces. |
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| virtual void | update () throw (Exception::TooManyErrors) |
| Update the pair list. |
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| virtual double | getElectrostaticEnergy () const |
| Return the electrostatic
energy. |
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| virtual double | getVdwEnergy () const |
| Return the Van-der-Waals
energy. |
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Neighbourhood and Parameter calculations
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virtual MolmecSupport::PairListAlgorithmType |
determineMethodOfAtomPairGeneration () |
| Computes the most efficient way to
calculate the non-bonded atom pairs. |
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| virtual void | buildVectorOfNonBondedAtomPairs (const std::vector< std::pair< Atom *, Atom * > > &atom_vector, const LennardJones &lennard_jones, const Potential1210 &hydrogen_bond) throw (Exception::TooManyErrors) |
| Build a vector of non-bonded atom
pairs with the vdw parameters. |
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Protected Attributes |
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| double | electrostatic_energy_ |
| double | vdw_energy_ |
Detailed Description
Amber NonBonded (VdW + Electrostatic) component.Member Function Documentation
| const AmberNonBonded& BALL::AmberNonBonded::operator= | ( | const AmberNonBonded & | anb | ) |
Assignment.
Assignment operator
| bool BALL::AmberNonBonded::operator== | ( | const AmberNonBonded & | anb | ) |
Predicates.
Equality operator
| 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.
