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

This class evaluates the Pauli repulsion part of the MM model. More...

#include <RepulsionEvaluator.h>

Collaboration diagram for Scine::MolecularMechanics::RepulsionEvaluator:
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Public Member Functions

 RepulsionEvaluator (const Utils::AtomCollection &structure)
 Constructor.
 
double evaluate (Utils::FullSecondDerivativeCollection &derivatives, const Eigen::MatrixXd &R0)
 This function evaluates the Pauli repulsion energy and adds its the contribution to the derivatives. More...
 
void setRepulsionTerms (std::vector< RepulsionTerm > &&repulsionTerms)
 Sets all the repulsion terms.
 
void setBetaRepulsion (const double &betaRepulsion)
 Setter for the global Pauli repulsion parameter beta.
 

Friends

class Qmmm::InteractionTermEliminator
 

Detailed Description

This class evaluates the Pauli repulsion part of the MM model.

Member Function Documentation

double Scine::MolecularMechanics::RepulsionEvaluator::evaluate ( Utils::FullSecondDerivativeCollection &  derivatives,
const Eigen::MatrixXd &  R0 
)

This function evaluates the Pauli repulsion energy and adds its the contribution to the derivatives.

Parameters
derivativesThe derivatives.
R0The matrix of D3 cutoff radii.
Returns
The Pauli repulsion energy.
The documentation for this class was generated from the following files: