EnergyManager Class Reference

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

#include <chargemanager.h>

Public Member Functions
bool	addModel (EnergyCalculator *model)
bool	removeModel (const std::string &identifier)
EnergyCalculator *	model (const std::string &identifier) const
std::set< std::string >	identifiers () const
std::set< std::string >	identifiersForMolecule (const Core::Molecule &molecule) const
	Get a list of models that work for this molecule.
std::string	recommendedModel (const Core::Molecule &molecule) const
	Get a recommended model for this molecule.
std::string	nameForModel (const std::string &identifier) const
	Get the name of the model for the specified identifier.
std::string	error () const

Static Public Member Functions
static EnergyManager &	instance ()
static bool	registerModel (EnergyCalculator *model)
	Register a new model with the manager.
static bool	unregisterModel (const std::string &identifier)
	Unregister a charge model from the manager.

Detailed Description

<avogadro/calc/energymanager.h>

Author

Geoffrey R. Hutchison

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.

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

Member Function Documentation

instance()

EnergyManager & instance ( )

static

Get the singleton instance of the energy manager. This instance should not be deleted.

registerModel()

bool registerModel ( EnergyCalculator * model )

static

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.

unregisterModel()

bool unregisterModel ( const std::string & identifier )

static

Parameters

identifier

The identifier for the model to remove.

Returns

True on success, false on failure.

addModel()

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.

removeModel()

bool removeModel

(

const std::string &

identifier

)

Remove the model with the identifier identifier from the manager.

Returns

True on success, false on failure.

model()

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.

identifiers()

std::set< std::string > identifiers

(

)

const

Get a list of all loaded identifiers

identifiersForMolecule()

std::set< std::string > identifiersForMolecule

(

const Core::Molecule &

molecule

)

const

This is probably the method you want to get a list for a user

recommendedModel()

std::string recommendedModel

(

const Core::Molecule &

molecule

)

const

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

Only the built-in models (GAFF, MMFF94, UFF, LJ) are ever recommended, in that order of preference. Plugin / user-installed models are never auto-selected, even if compatible with the molecule: they typically run as external processes (so can be slow to start and less robust), and when several are installed there is no principled way to rank them against each other, so the user must choose one explicitly.

Returns

The recommended model identifier

nameForModel()

std::string nameForModel

(

const std::string &

identifier

)

const

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.

error()

std::string error

(

)

const

Get any errors that have been logged when loading models.

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The documentation for this class was generated from the following file:

• energymanager.h