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

This class handles the reference calculations. More...

#include <CalculationManager.h>

Collaboration diagram for Scine::MMParametrization::CalculationManager:
Collaboration graph

Public Member Functions

 CalculationManager (ParametrizationData &data, TitrationResults &results, std::shared_ptr< Utils::Settings > settings, Core::Log &log)
 Constructor.
 
void calculateReferenceData ()
 This function calculates the reference data (Hessians and atomic charges for subsystems).
 

Detailed Description

This class handles the reference calculations.

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