Scine::Swoose  1.0.0
This is the SCINE module Swoose.
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Scine::MolecularMechanics::ElectrostaticTerm Class Reference

Class evaluating electrostatic interaction between two atoms. More...

#include <ElectrostaticTerm.h>

Inheritance diagram for Scine::MolecularMechanics::ElectrostaticTerm:
Inheritance graph
Collaboration diagram for Scine::MolecularMechanics::ElectrostaticTerm:
Collaboration graph

Public Types

using AtomIndex = int
 

Public Member Functions

 ElectrostaticTerm (AtomIndex firstAtom, AtomIndex secondAtom, const Electrostatic &electrostatic, std::shared_ptr< double > cutoffRadius)
 Constructor from two atom indices and an instance of the Electrostatic class.
 
double evaluateElectrostaticTerm (const Utils::PositionCollection &positions, Utils::FullSecondDerivativeCollection &derivatives, const std::vector< double > &atomicCharges, const double &scalingFactorForEachCharge) 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.
 
- 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
 

Detailed Description

Class evaluating electrostatic interaction between two atoms.

The documentation for this class was generated from the following files: