AvogadroLibs 1.98.1
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Default charge model for file-provided atomic charges. More...
#include <avogadro/calc/defaultmodel.h>
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. | |
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. | |
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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 | |
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void | appendError (const std::string &errorString, bool newLine=true) const |
Append an error to the error string for the model. | |
This is a default model for using atomic partial charges from a file (e.g., quantum chemistry packages often provide Mulliken charges)
The class
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overridevirtual |
Create a new instance of the file format class. Ownership passes to the caller.
Implements ChargeModel.
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overridevirtual |
Implements ChargeModel.
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overridevirtual |
Implements ChargeModel.
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overridevirtual |
Implements ChargeModel.
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overridevirtual |
Implements ChargeModel.