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

This class manages the parametrization of an MM model from quantum-chemical reference data. More...

#include <Parametrizer.h>

Inheritance diagram for Scine::MMParametrization::Parametrizer:
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Collaboration diagram for Scine::MMParametrization::Parametrizer:
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Public Member Functions

 Parametrizer ()
 Constructor.
 
void parametrize (Utils::AtomCollection structure) override
 Main function of this class. It generates the MM parameters. More...
 
Utils::Settings & settings () override
 Accessor for the settings.
 
const Utils::Settings & settings () const override
 Constant accessor for the settings.
 
std::string name () const override
 Getter for the name of the Parametrizer.
 
- Public Member Functions inherited from Scine::Core::ObjectWithLog
Log & getLog ()
 
const Log & getLog () const
 
void setLog (Log log)
 

Static Public Attributes

static constexpr const char * model = "SFAM_parametrizer"
 

Detailed Description

This class manages the parametrization of an MM model from quantum-chemical reference data.

Member Function Documentation

void Scine::MMParametrization::Parametrizer::parametrize ( Utils::AtomCollection  structure)
overridevirtual

Main function of this class. It generates the MM parameters.

Parameters
structureThe entire system's structure.

Implements Scine::Core::MMParametrizer.

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