BSplineInterpolationTask.h File Reference

#include "../../Readuct/ElementaryStepOptimization/ElementaryStepOptimizer.h"
#include "../../Readuct/ElementaryStepOptimization/ProfileEnergies.h"
#include "../../Readuct/ElementaryStepOptimization/ReactionProfile.h"
#include "Tasks/Task.h"
#include <Utils/CalculatorBasics/Results.h>
#include <Utils/IO/ChemicalFileFormats/ChemicalFileHandler.h>
#include <Utils/IO/MolecularTrajectoryIO.h>
#include <Utils/Math/BSplines/FixedEndsPenalizedLeastSquaresGenerator.h>
#include <Utils/Math/BSplines/InterpolationGenerator.h>
#include <Utils/Math/BSplines/LinearInterpolator.h>
#include <Utils/Math/BSplines/MolecularSpline.h>
#include <Utils/Math/QuaternionFit.h>
#include <Utils/MolecularTrajectory.h>
#include <Utils/Optimizer/GradientBased/Lbfgs.h>
#include <Utils/Optimizer/GradientBased/SteepestDescent.h>
#include <boost/filesystem.hpp>
#include <fstream>

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Classes
class	Scine::Readuct::BSplineInterpolationTask

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.
See LICENSE.txt for details.