#include <BALL/MOLMEC/CHARMM/charmmNonBonded.h>
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).
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.
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.
float BALL::CharmmNonBonded::cut_off_ [private] |
float BALL::CharmmNonBonded::cut_off_vdw_ [private] |
float BALL::CharmmNonBonded::cut_on_vdw_ [private] |
double BALL::CharmmNonBonded::electrostatic_energy_ [protected] |
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_vdw_1_4_ [private] |
vector<CharmmEEF1::Values> BALL::CharmmNonBonded::solvation_ [private] |
double BALL::CharmmNonBonded::solvation_energy_ [protected] |
double BALL::CharmmNonBonded::vdw_energy_ [protected] |