Scine::MolecularMechanics::ElectrostaticEvaluator Class Reference

Class evaluating the total energy and derivatives from the electrostatic interactions. More...

#include <ElectrostaticEvaluator.h>

Collaboration diagram for Scine::MolecularMechanics::ElectrostaticEvaluator:

Public Member Functions
	ElectrostaticEvaluator (const Utils::PositionCollection &positions, const std::vector< double > &atomicCharges)
	Constructor from positions and partial atomic charges.
double	evaluate (Utils::FullSecondDerivativeCollection &derivatives)
	Function to evaluate and return the total electrostatic energy and update the derivatives.
void	setElectrostaticTerms (std::vector< ElectrostaticTerm > &&electrostaticTerms)
	Sets a vector of instances of the ElectrostaticTerm class.
const std::vector< double > &	getAtomicCharges ()
	Constant accessor for the partial atomic charges.
void	setScalingFactor (const double &scalingFactor)
	Setter for the scaling factor for each atomic charge.

Friends
class	Qmmm::InteractionTermEliminator

Detailed Description

Class evaluating the total energy and derivatives from the electrostatic interactions.

---

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

• src/Swoose/Swoose/MolecularMechanics/Interactions/ElectrostaticEvaluator.h
• src/Swoose/Swoose/MolecularMechanics/Interactions/ElectrostaticEvaluator.cpp