DefaultModel Class Reference

Default charge model for file-provided atomic charges. More...

#include <avogadro/calc/defaultmodel.h>

Inheritance diagram for DefaultModel:

Public Member Functions
	DefaultModel (const std::string &identifier="")
DefaultModel *	newInstance () const override
std::string	identifier () const override
	A unique identifier defined by the file.
virtual void	setIdentifier (const std::string &identifier)
	Set the identifier.
std::string	name () const override
	We don't have any other name beyond the identifier in the file.
Core::Molecule::ElementMask	elements () const override
	This default method is defined for whatever is in a molecule.
MatrixX	partialCharges (Core::Molecule &mol) const override
	Retrieve the relevant charges from the molecule for our defined type.
MatrixX	partialCharges (const Core::Molecule &mol) const override
Public Member Functions inherited from ChargeModel
virtual void	setDielectric (float dielectric)
virtual float	dielectric () const
virtual Vector3	dipoleMoment (const Core::Molecule &mol) const
	Calculate the dipole moment of the molecule.
virtual double	potential (Core::Molecule &mol, const Vector3 &point) const
	Calculate the electrostatic potential at a particular point in space.
virtual Core::Array< double >	potentials (Core::Molecule &mol, const Core::Array< Vector3 > &points) const
	Calculate the electrostatic potential at multiple points.

Protected Attributes
std::string	m_identifier
Core::Molecule::ElementMask	m_elements

Additional Inherited Members
Protected Member Functions inherited from ChargeModel
void	appendError (const std::string &errorString, bool newLine=true) const
	Append an error to the error string for the model.

Detailed Description

Author

Geoffrey R. Hutchison

This is a default model for using atomic partial charges from a file (e.g., quantum chemistry packages often provide Mulliken charges)

The class

Member Function Documentation

newInstance()

DefaultModel * newInstance ( ) const

overridevirtual

Create a new instance of the file format class. Ownership passes to the caller.

Implements ChargeModel.

identifier()

std::string identifier ( ) const

overridevirtual

Implements ChargeModel.

name()

std::string name ( ) const

overridevirtual

Implements ChargeModel.

elements()

Core::Molecule::ElementMask elements ( ) const

overridevirtual

Returns

all elements - technically not true, but we don't have the mol

Implements ChargeModel.

partialCharges() [1/2]

MatrixX partialCharges ( Core::Molecule & mol ) const

overridevirtual

Implements ChargeModel.

partialCharges() [2/2]

MatrixX partialCharges ( const Core::Molecule & mol ) const

overridevirtual

Implements ChargeModel.

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

• defaultmodel.h