AvogadroLibs 1.98.1
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Public Member Functions | Protected Attributes | List of all members
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: