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

The class optimizes the force constants of the MM model in a least squares manner. More...

#include <ParameterOptimizer.h>

Collaboration diagram for Scine::MMParametrization::ParameterOptimizer:
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Public Member Functions

 ParameterOptimizer (ParametrizationData &data, std::shared_ptr< Utils::Settings > settings, Core::Log &log)
 Constructor.
 
void optimizeParameters ()
 This function optimizes the force constants of the MM model, which part of the MM parameters stored in the "parameters" member of "data_".
 

Detailed Description

The class optimizes the force constants of the MM model in a least squares manner.


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