BALL
1.5.0
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#include <BALL/MOLMEC/AMBER/amberNonBonded.h>
Static Public Attributes | |
static const double | ELECTROSTATIC_FACTOR |
Neighbourhood and Parameter calculations | |
double | electrostatic_energy_ |
double | vdw_energy_ |
virtual MolmecSupport::PairListAlgorithmType | determineMethodOfAtomPairGeneration () |
virtual void | buildVectorOfNonBondedAtomPairs (const std::vector< std::pair< Atom *, Atom * > > &atom_vector, const LennardJones &lennard_jones, const Potential1210 &hydrogen_bond) |
void | enableStoreInteractions (bool b=true) |
void | setAdvancedElectrostatic (AdvancedElectrostatic *advES) |
Additional Inherited Members | |
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double | scaleScore (double score) const |
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ForceField * | force_field_ |
double | energy_ |
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bool | ligand_intra_molecular_ |
bool | gridable_ |
bool | atom_pairwise_ |
ScoringFunction * | scoring_function_ |
ScoringBaseFunction * | base_function_ |
double | score_ |
double | coefficient_ |
double | stddev_ |
double | mean_ |
bool | enabled_ |
String | type_name_ |
Amber NonBonded (VdW + Electrostatic) component
Definition at line 38 of file amberNonBonded.h.
BALL::AmberNonBonded::AmberNonBonded | ( | ) |
Default constructor.
BALL::AmberNonBonded::AmberNonBonded | ( | ForceField & | force_field | ) |
Constructor.
BALL::AmberNonBonded::AmberNonBonded | ( | const AmberNonBonded & | amber_non_bonded | ) |
Copy constructor
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virtual |
Destructor.
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virtual |
Build a vector of non-bonded atom pairs with the vdw parameters
BALL::Exception::TooManyErrors |
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virtual |
Clear method
Reimplemented from BALL::ScoringComponent.
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virtual |
Computes the most efficient way to calculate the non-bonded atom pairs
void BALL::AmberNonBonded::enableStoreInteractions | ( | bool | b = true | ) |
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virtual |
Return the electrostatic energy.
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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
void BALL::AmberNonBonded::setAdvancedElectrostatic | ( | AdvancedElectrostatic * | advES | ) |
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virtual |
Setup method.
BALL::Exception::TooManyErrors |
Reimplemented from BALL::ForceFieldComponent.
bool BALL::AmberNonBonded::setup | ( | Options & | options, |
ForceFieldParameters & | par | ||
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Setup this component according to the given options and store the ForceFieldParameters in par
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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.
BALL::Exception::TooManyErrors |
Reimplemented from BALL::ForceFieldComponent.
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virtual |
Update this component using the given atom-pairs only
Reimplemented from BALL::ScoringComponent.
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virtual |
Calculates and returns the component's energy.
Reimplemented from BALL::ForceFieldComponent.
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virtual |
Calculates and returns the component's forces.
Reimplemented from BALL::ForceFieldComponent.
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protected |
Definition at line 186 of file amberNonBonded.h.
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static |
Definition at line 47 of file amberNonBonded.h.
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protected |
Definition at line 190 of file amberNonBonded.h.