BALL 1.5.0
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#include <BALL/MOLMEC/CHARMM/charmmNonBonded.h>
Neighbourhood and Parameter calculations | |
double | electrostatic_energy_ |
double | vdw_energy_ |
double | solvation_energy_ |
virtual MolmecSupport::PairListAlgorithmType | determineMethodOfAtomPairGeneration () |
virtual void | buildVectorOfNonBondedAtomPairs (const std::vector< std::pair< Atom *, Atom * > > &atom_vector) |
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_ |
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).
Definition at line 45 of file charmmNonBonded.h.
BALL::CharmmNonBonded::CharmmNonBonded | ( | ) |
Default constructor.
BALL::CharmmNonBonded::CharmmNonBonded | ( | ForceField & | force_field | ) |
Constructor.
BALL::CharmmNonBonded::CharmmNonBonded | ( | const CharmmNonBonded & | charmm_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
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Return the electrostatic energy.
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Return the solvation energy.
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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
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virtual |
Setup method.
BALL::Exception::TooManyErrors |
Reimplemented from BALL::ForceFieldComponent.
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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 172 of file charmmNonBonded.h.
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protected |
Definition at line 180 of file charmmNonBonded.h.
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protected |
Definition at line 176 of file charmmNonBonded.h.