ParametrizationData.h File Reference

#include <Swoose/MolecularMechanics/AtomTypesHolder.h>
#include <Swoose/MolecularMechanics/SFAM/SfamParameters.h>
#include <Swoose/MolecularMechanics/Topology/IndexedStructuralTopology.h>
#include <Swoose/StructurePreparation/Protonation/TitrationData.h>
#include <Utils/Bonds/BondOrderCollection.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/Typenames.h>
#include <Eigen/Dense>
#include <Eigen/Sparse>
#include <list>
#include <memory>

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Classes
struct	Scine::MMParametrization::ParametrizationData
	This struct holds all objects used inside the MM parametrization algorithm. More...
struct	Scine::MMParametrization::TrainingData
struct	Scine::MMParametrization::TitrationResults

Detailed Description

Copyright

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