BALL::CharmmNonBonded Class Reference
[CHARMM Force
Field.]
Charmm
NonBonded component. More...
#include <charmmNonBonded.h>
Inheritance diagram for BALL::CharmmNonBonded:
[legend]
Public Member Functions |
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Constructors and Destructors
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| CharmmNonBonded () | |
| Default constructor. |
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| CharmmNonBonded (ForceField &force_field) | |
| Constructor. |
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| CharmmNonBonded (const CharmmNonBonded &charmm_non_bonded) | |
| Copy constructor. |
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| virtual | ~CharmmNonBonded () |
| Destructor. |
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Assignment
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| const CharmmNonBonded & | operator= (const CharmmNonBonded &charmm_non_bonded) |
| Assignment operator. |
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| virtual void | clear () |
| Clear method. |
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Predicates
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| bool | operator== (const CharmmNonBonded &charmm_non_bonded) |
| Equality operator. |
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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 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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| virtual double | getSolvationEnergy () const |
| Return the solvation
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) 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_ |
| double | solvation_energy_ |
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).
