Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MolecularMechanics::RepulsionParameters Class Reference

Class handling the parameters needed for the repulsive non-bonded interaction term. More...

#include <RepulsionParameters.h>

Collaboration diagram for Scine::MolecularMechanics::RepulsionParameters:
Collaboration graph

Public Member Functions

 RepulsionParameters (const Eigen::MatrixXd &R0, const double &betaRepulsion)
 Constructor. More...
 
double getEffectiveCharge (Utils::ElementType element) const
 Getter for the effective charge of a certain element.
 
double getR0 (int atom1Index, int atom2Index) const
 Getter for the D3 cutoff radius R0 for two atoms.
 
double getBetaRepulsion ()
 Getter for beta parameter.
 

Detailed Description

Class handling the parameters needed for the repulsive non-bonded interaction term.

Constructor & Destructor Documentation

Scine::MolecularMechanics::RepulsionParameters::RepulsionParameters ( const Eigen::MatrixXd &  R0,
const double &  betaRepulsion 
)
explicit

Constructor.

Parameters
R0The matrix of D3 cutoff radii.
betaRepulsionThe global beta parameter for the Pauli repulsion.
The documentation for this class was generated from the following files: