SuperfluousFragmentIdentifier.h File Reference

#include <memory>

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Functions
void	Scine::MMParametrization::SuperfluousFragmentIdentifier::identifySuperfluousFragments (ParametrizationData &data, Core::Log &log, std::shared_ptr< ReparametrizationHelper > reparametrizationHelper)
	Identifies the fragments for which reference data does not have to be calculated. The reason is that it is identical to another fragment belonging to a neighboring atom, and therefore, the other fragment will be utilized as a source of the reference data anyways. More...

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.