Scine::Readuct  6.0.0
This is the SCINE module ReaDuct.
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Scine::Readuct::ElementaryStepOptimization::BSplineProfileCalculator Class Reference

#include <BSplineProfileCalculator.h>

Collaboration diagram for Scine::Readuct::ElementaryStepOptimization::BSplineProfileCalculator:
Collaboration graph

Public Member Functions

 BSplineProfileCalculator (Core::Calculator &calculator)
 
void calculateAllEnergies (const Utils::BSplines::BSpline &spline, const std::vector< double > &uValues, std::vector< double > &energies)
 
void calculateAllEnergiesAndGradients (const Utils::BSplines::BSpline &spline, const std::vector< double > &uValues, std::vector< double > &energies, std::vector< Utils::GradientCollection > &gradients)
 
void calculateAllUpToSecondDerivative (const Utils::BSplines::BSpline &spline, const std::vector< double > &uValues, std::vector< double > &energies, std::vector< Utils::GradientCollection > &gradients, std::vector< Eigen::MatrixXd > &hessians)
 
void calculateEnergy (const Utils::BSplines::BSpline &spline, double u, double &energy)
 
void calculateEnergyAndGradients (const Utils::BSplines::BSpline &spline, double u, double &energy, Utils::GradientCollection &gradients)
 
void calculateUpToSecondDerivatives (const Utils::BSplines::BSpline &spline, double u, double &energy, Utils::GradientCollection &gradients, Eigen::MatrixXd &hessians)
 
Utils::PositionCollection positionsForUValue (const Utils::BSplines::BSpline &spline, double u) const
 

Detailed Description

This class calculates the energies and forces for points along a bspline.

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