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="") | |
| virtual DefaultModel * | newInstance () const override |
| virtual std::string | identifier () const override |
| A unique identifier defined by the file. More... | |
| 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. More... | |
| virtual Core::Molecule::ElementMask | elements () const override |
| This default method is defined for whatever is in a molecule. More... | |
| virtual MatrixX | partialCharges (Core::Molecule &mol) const override |
| Retrieve the relevant charges from the molecule for our defined type. More... | |
 Public Member Functions inherited from ChargeModel | |
| virtual ChargeModel * | newInstance () const =0 |
| virtual std::string | identifier () const =0 |
| A unique identifier, used to retrieve models programatically. EEM2, NPA, etc. A runtime warning will be generated if the identifier is not unique. More... | |
| virtual std::string | name () const =0 |
| A user-visibile name of the model (e.g., "Natural Population
Analysis") More... | |
| virtual Core::Molecule::ElementMask | elements () const =0 |
| Indicate if your method only treats a subset of elements. More... | |
| virtual void | setDielectric (double dielectric) |
| virtual float | dielectric () const |
| virtual MatrixX | partialCharges (Core::Molecule &mol) const =0 |
| virtual double | potential (Core::Molecule &mol, const Vector3 &point) const |
| Calculate the electrostatic potential at a particular point in space. More... | |
| virtual Core::Array< double > | potentials (Core::Molecule &mol, const Core::Array< Vector3 > &points) const |
| Calculate the electrostatic potential at multiple points. More... | |
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. More... | |
Detailed Description
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()
|
overridevirtual |
Create a new instance of the file format class. Ownership passes to the caller.
Implements ChargeModel.
◆ identifier()
|
overridevirtual |
Implements ChargeModel.
◆ name()
|
overridevirtual |
Implements ChargeModel.
◆ elements()
|
overridevirtual |
- Returns
- all elements - technically not true, but we don't have the mol
Implements ChargeModel.
◆ partialCharges()
|
overridevirtual |
Implements ChargeModel.
The documentation for this class was generated from the following file:
- defaultmodel.h
