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

#include <ElectrostaticEvaluator.h>

Inheritance diagram for Scine::MolecularMechanics::ElectrostaticEvaluator:

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::DerivativeCollection &derivatives)
	Function to evaluate and return the total electrostatic energy and update the derivatives.

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.

void	setCutOffRadius (std::shared_ptr< double > cutOffRadius)
	Set the cut off radius for the electrostatic interactions. More...

Public Member Functions inherited from Scine::MolecularMechanics::InteractionExclusion
	InteractionExclusion (unsigned int nAtoms)
	Constructor. More...

void	setExclusions (const Eigen::SparseMatrix< bool > &excludedPairs)
	Setter for the exclusion matrix. More...

void	addExclusions (const Eigen::SparseMatrix< bool > &excludedPairs)
	Add new exclusions. More...

void	addExclusions (const IndexedStructuralTopology &topology)
	Add the exclusions encoded in the topology, e.g., 1-3 and 1-2 interactions. More...

const Eigen::SparseMatrix< bool > &	getExclusions ()
	Getter for the exclusions. More...

void	resetExclusions (unsigned int nAtoms)
	Resize the exclusion matrix to the given number of atoms and remove all existing exlcuions. More...

Public Member Functions inherited from Scine::MolecularMechanics::ScaledInteractions
	ScaledInteractions (unsigned int nAtoms)
	Constructor. More...

void	setScaledInteractionPairs (const Eigen::SparseMatrix< bool > &pairs)
	Setter for the scaling information. More...

void	addScaledInteractionPairs (const Eigen::SparseMatrix< bool > &pairs)
	Add new scaled interactions. More...

void	addScaledInteractionPairs (const IndexedStructuralTopology &topology)
	Add new scaled interactions from the topology, e.g., 1-4 interactions. More...

const Eigen::SparseMatrix< bool > &	getScaledInteractionPairs ()
	Getter for scaling information. More...

void	setInteractionScalingFactor (const double &factor)
	Setter for the interaction scaling factor. More...

double	getInteractionScalingFactor ()
	Getter for the interaction scaling factor. More...

void	resetScaledInteractions (unsigned int nAtoms)
	Resize the scaling information matrix to the nem number of atoms. More...

Friends
class	Qmmm::InteractionTermEliminator

Detailed Description

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

Member Function Documentation

void Scine::MolecularMechanics::ElectrostaticEvaluator::setCutOffRadius ( std::shared_ptr< double > cutOffRadius )

Set the cut off radius for the electrostatic interactions.

Parameters

cutOffRadius The cut of radius in atomic units.

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

Public Member Functions

Friends

Detailed Description

Member Function Documentation