Calculator for the SFAM Molecular Mechanics method. More...

#include <SfamMolecularMechanicsCalculator.h>

Inheritance diagram for Scine::MolecularMechanics::SfamMolecularMechanicsCalculator:

Collaboration diagram for Scine::MolecularMechanics::SfamMolecularMechanicsCalculator:

Public Member Functions
	SfamMolecularMechanicsCalculator ()
	Constructor.

	~SfamMolecularMechanicsCalculator () override=default
	Default Destructor.

	SfamMolecularMechanicsCalculator (const SfamMolecularMechanicsCalculator &rhs)
	Copy Constructor.

void	setStructure (const Utils::AtomCollection &structure) override
	Changes the molecular structure to calculate. More...

void	modifyPositions (Utils::PositionCollection newPositions) override
	Allows to modify the positions of the underlying Utils::AtomCollection. More...

const Utils::Results &	calculate (std::string description) override
	The main function running calculations. More...

std::string	name () const override
	Getter for the name of the Calculator. More...

Public Member Functions inherited from Scine::Utils::CloneInterface< SfamMolecularMechanicsCalculator, MolecularMechanicsCalculator, Core::Calculator >
std::shared_ptr < SfamMolecularMechanicsCalculator >	clone () const

Static Public Attributes
static constexpr const char *	model = "SFAM"

Friends
class	MMParametrization::UpdateFunctionManager

class	Qmmm::InteractionTermEliminator

Detailed Description

Calculator for the SFAM Molecular Mechanics method.

Note: First call the constructor, then set parameter and connectivity files in the settings and after that one can call "setStructure", because "setStructure" does the initialization, which reads in the parameters and connectivity from the previously specified files.

Member Function Documentation

const Utils::Results & Scine::MolecularMechanics::SfamMolecularMechanicsCalculator::calculate ( std::string description )

override

The main function running calculations.

Parameters

description The calculation description.

Returns: Utils::Result Return the result of the calculation. The object contains the properties that were given as requirement by the Calculator::setRequiredProperties function.

void Scine::MolecularMechanics::SfamMolecularMechanicsCalculator::modifyPositions ( Utils::PositionCollection newPositions )

override

Allows to modify the positions of the underlying Utils::AtomCollection.

Parameters

newPositions The new positions to be assigned to the underlying Utils::AtomCollection.

std::string Scine::MolecularMechanics::SfamMolecularMechanicsCalculator::name ( ) const

override

Getter for the name of the Calculator.

Returns: Returns the name of the Calculator.

void Scine::MolecularMechanics::SfamMolecularMechanicsCalculator::setStructure ( const Utils::AtomCollection & structure )

override

Changes the molecular structure to calculate.

Parameters

structure A new Utils::AtomCollection to save.

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

src/Swoose/Swoose/MolecularMechanics/SFAM/SfamMolecularMechanicsCalculator.h
src/Swoose/Swoose/MolecularMechanics/SFAM/SfamMolecularMechanicsCalculator.cpp

Public Member Functions

Static Public Attributes

Friends

Detailed Description

Member Function Documentation