Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MMParametrization::MolecularSystemPartitioner Class Reference

Divides the full system into subsystems. More...

#include <MolecularSystemPartitioner.h>

Collaboration diagram for Scine::MMParametrization::MolecularSystemPartitioner:
Collaboration graph

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...
 

Detailed Description

Divides the full system into subsystems.

Member Function Documentation

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.

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