Avogadro::Calc::EnergyManager#

class EnergyManager#

Class to manage registration, searching and creation of force field (energy) calculators.

The energy manager is a singleton class that handles the runtime registration, search, creation and eventual destruction of calculators for geometry optimization and molecular dynamics. It can be used to gain a listing of available models, register new models, etc.

Author: Geoffrey R. Hutchison

All energy calculation can take place independent of this code, but for automated registration and look up, this is the preferred API.

Public Functions

bool addModel(EnergyCalculator *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.

EnergyCalculator *model(const std::string &identifier) const#

New instance of the model for the specified identifier. Ownership is passed to the caller.

Parameters:: identifier – The unique identifier of the model.
Returns:: Instance of the model, nullptr if not found. Ownership passes to the caller.

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.

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#

Get the name of the model for the specified identifier.

The name is a user-visible string, and may be translated.

Parameters:: identifier – The unique identifier of the model.
Returns:: The name of the model, or an empty string if not found.

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

Public Static Functions

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

static bool registerModel(EnergyCalculator *model)#

Register a new model with the manager.

Parameters:: model – An instance of the calculator 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.