This class keeps track which pair-wise interaction between atoms is scaled. The scaling information is stored as a sparse matrix atoms x atoms of booleans. More...

#include <ScaledInteractions.h>

Inheritance diagram for Scine::MolecularMechanics::ScaledInteractions:

Collaboration diagram for Scine::MolecularMechanics::ScaledInteractions:

Public Member Functions
	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...

Detailed Description

This class keeps track which pair-wise interaction between atoms is scaled. The scaling information is stored as a sparse matrix atoms x atoms of booleans.

Constructor & Destructor Documentation

Scine::MolecularMechanics::ScaledInteractions::ScaledInteractions ( unsigned int nAtoms )

Constructor.

Parameters

nAtoms The number of atoms.

Member Function Documentation

void Scine::MolecularMechanics::ScaledInteractions::addScaledInteractionPairs ( const Eigen::SparseMatrix< bool > & pairs )

Add new scaled interactions.

Parameters

pairs The additional scaled atom pairs.

void Scine::MolecularMechanics::ScaledInteractions::addScaledInteractionPairs ( const IndexedStructuralTopology & topology )

Add new scaled interactions from the topology, e.g., 1-4 interactions.

Parameters

topology The topology.

double Scine::MolecularMechanics::ScaledInteractions::getInteractionScalingFactor ( )

Getter for the interaction scaling factor.

Returns: The interaction scaling factor.

const Eigen::SparseMatrix< bool > & Scine::MolecularMechanics::ScaledInteractions::getScaledInteractionPairs ( )

Getter for scaling information.

Returns: The scaling matrix.

void Scine::MolecularMechanics::ScaledInteractions::resetScaledInteractions ( unsigned int nAtoms )

Resize the scaling information matrix to the nem number of atoms.

Parameters

nAtoms The number of atoms.

void Scine::MolecularMechanics::ScaledInteractions::setInteractionScalingFactor ( const double & factor )

Setter for the interaction scaling factor.

Parameters

factor The factor.

void Scine::MolecularMechanics::ScaledInteractions::setScaledInteractionPairs ( const Eigen::SparseMatrix< bool > & pairs )

Setter for the scaling information.

Parameters

pairs The scaled atom pairs.

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

src/Swoose/Swoose/MolecularMechanics/ScaledInteractions.h
src/Swoose/Swoose/MolecularMechanics/ScaledInteractions.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation