Avogadro::Calc::ChargeManager#

class ChargeManager#

Class to manage registration, searching and creation of partial charge models.

The charge manager is a singleton class that handles the runtime registration, search, creation and eventual destruction of electrostatics models. It can be used to gain a listing of available models, register new models, etc.

Author: Geoffrey R. Hutchison

All electrostatics can take place independent of this code, but for automated registration and look up, this is the preferred API. It is possible to use the convenience API without ever dealing directly with a model class.

Public Functions

bool addModel(ChargeModel *model)#

Add the supplied model to the manager, registering its ID and other relevant data for later lookup. The manager assumes ownership of the supplied object.

Returns:: True on success, false on failure.

bool removeModel(const std::string &identifier)#

Remove the model with the identifier identifier from the manager.

Returns:: True on success, false on failure.

std::set<std::string> identifiers() const#: Get a list of all loaded identifiers

std::set<std::string> identifiersForMolecule(const Core::Molecule &molecule) const#

Get a list of models that work for this molecule.

Includes partial charge types in the molecule itself (e.g., from a file) This is probably the method you want to get a list for a user

std::string recommendedModel(const Core::Molecule &molecule) const#

Get a recommended model for this molecule.

This returns the identifier for a model that works, given the charge, unit cell, spin states, etc.

Returns:: The recommended model identifier

std::string nameForModel(const std::string &identifier) const#

Returns:: the user-visible name of the model with the identifier identifier

MatrixX partialCharges(const std::string &identifier, Core::Molecule &mol) const#

This method will calculate atomic partial charges and save them, if the model is available (i.e., the molecule will change) Note that some models do not have well-defined atomic partial charges

Returns:: atomic partial charges for the molecule, or 0.0 if undefined

MatrixX partialCharges(const std::string &identifier, const Core::Molecule &mol) const#

Calculate the atomic partial charges and leave the molecule unchanged. Note that some models do not have well-defined atomic partial charges

Returns:: the dipole moment for the molecule, or 0.0 if undefined

Vector3 dipoleMoment(const std::string &identifier, const Core::Molecule &mol) const#

Returns:: the dipole moment for the molecule, or 0.0 if the model is not available

double potential(const std::string &identifier, Core::Molecule &mol, const Vector3 &point) const#

Returns:: the potential at the point for the molecule, or 0.0 if the model is not available

Core::Array<double> potentials(const std::string &identifier, Core::Molecule &mol, const Core::Array<Vector3> &points) const#

Returns:: the potentials at the point for the molecule, or an array of 0.0 if the model is not available

std::string error() const#: Get any errors that have been logged when loading models.

Public Static Functions

static ChargeManager &instance()#: Get the singleton instance of the charge manager. This instance should not be deleted.

static bool registerModel(ChargeModel *model)#

Register a new charge model with the manager.

Parameters:: model – An instance of the model to manage, the manager assumes ownership of the object passed in.
Returns:: True on success, false on failure.

static bool unregisterModel(const std::string &identifier)#

Unregister a charge model from the manager.

Parameters:: identifier – The identifier for the model to remove.
Returns:: True on success, false on failure.