Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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Divides the full system into subsystems. More...
#include <MolecularSystemPartitioner.h>
Public Member Functions | |
MolecularSystemPartitioner (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, Core::Log &log) | |
Constructor. | |
void | divideSystem () |
Divides the full system into subsystems and optionally saturates them with hydrogen atoms. More... | |
Divides the full system into subsystems.
void Scine::MMParametrization::MolecularSystemPartitioner::divideSystem | ( | ) |
Divides the full system into subsystems and optionally saturates them with hydrogen atoms.
This function also creates the mapping of all relevant atom pairs to their respective subsystem.