Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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Class evaluating dispersion (D3-BJ) interaction between two atoms. More...
#include <DispersionTerm.h>
Public Types | |
using | AtomIndex = int |
Public Member Functions | |
DispersionTerm (AtomIndex firstAtom, AtomIndex secondAtom, const Dispersion &dispersion, std::shared_ptr< double > cutoffRadius) | |
Constructor. More... | |
~DispersionTerm () | |
Destructor. | |
double | evaluateDispersionTerm (const std::vector< Utils::Dftd3::Dftd3Atom > &structureOfDftd3Atoms, Utils::FullSecondDerivativeCollection &derivatives, std::shared_ptr< Utils::Dftd3::Dftd3 > d3, Eigen::MatrixXd &R0) const |
Evaluates energy contribution and adds the derivatives. | |
int | getFirstAtom () const |
Getter for index of first atom. | |
int | getSecondAtom () const |
Getter for index of second atom. | |
Dispersion | getDispersion () const |
Getter for the underlying instance of the Dispersion class. | |
Public Member Functions inherited from Scine::MolecularMechanics::InteractionTermBase | |
void | disable () |
Disable this term. If it is disabled, the interaction is included in the MM model. Needed for the QM/MM calculator to switch specific interactions off and on. | |
void | enable () |
Enable this term. If it is enabled, the interaction is included in the MM model. Needed for the QM/MM calculator to switch specific interactions off and on. | |
Additional Inherited Members | |
Protected Attributes inherited from Scine::MolecularMechanics::InteractionTermBase | |
bool | disabled_ = false |
Class evaluating dispersion (D3-BJ) interaction between two atoms.
Scine::MolecularMechanics::DispersionTerm::DispersionTerm | ( | AtomIndex | firstAtom, |
AtomIndex | secondAtom, | ||
const Dispersion & | dispersion, | ||
std::shared_ptr< double > | cutoffRadius | ||
) |
Constructor.
firstAtom | Index of first atom. |
secondAtom | Index of second atom. |
dispersion | An instance of the Dispersion class. |