AvogadroLibs 1.99.0
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DefaultModel Class Reference

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

#include <avogadro/calc/defaultmodel.h>

Inheritance diagram for DefaultModel:
ChargeModel

Public Member Functions

 DefaultModel (const std::string &identifier="")
virtual DefaultModelnewInstance () const override
virtual std::string identifier () const override
 A unique identifier defined by the file.
virtual void setIdentifier (const std::string &identifier)
 Set the identifier.
virtual std::string name () const override
 We don't have any other name beyond the identifier in the file.
virtual Core::Molecule::ElementMask elements () const override
 This default method is defined for whatever is in a molecule.
virtual MatrixX partialCharges (Core::Molecule &mol) const override
 Retrieve the relevant charges from the molecule for our defined type.
Public Member Functions inherited from ChargeModel
virtual void setDielectric (double dielectric)
virtual float dielectric () const
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()

virtual DefaultModel * newInstance ( ) const
overridevirtual

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

Implements ChargeModel.

◆ identifier()

virtual std::string identifier ( ) const
overridevirtual

Implements ChargeModel.

◆ name()

virtual std::string name ( ) const
overridevirtual

Implements ChargeModel.

◆ elements()

virtual Core::Molecule::ElementMask elements ( ) const
overridevirtual
Returns
all elements - technically not true, but we don't have the mol

Implements ChargeModel.

◆ partialCharges()

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

Implements ChargeModel.


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