Model

class Model

Subclassed by feasst::ModelOneBody, feasst::ModelThreeBody, feasst::ModelTwoBody

Public Functions

virtual double compute(const ModelParams &model_params, const int group_index, Configuration *config, VisitModel *visitor) = 0

Visit the model over the entire configuration.

virtual double compute(const ModelParams &model_params, Configuration *config, VisitModel *visitor) = 0

Same as above, except the group index is assumed to be zero (which is all particles and sites in the configuration).

virtual double compute(const ModelParams &model_params, const Select &selection, const int group_index, Configuration *config, VisitModel *visitor) = 0

Visit the model over a selection of the configuration. Optionally, restrict to groups of given index, which is only relevant for multibody models (e.g., two body and not one body).

virtual double compute(const ModelParams &model_params, const Select &selection, Configuration *config, VisitModel *visitor) = 0

Same as above, except the group index is assumed to be zero (which is all particles and sites in the configuration)

virtual int num_body() const = 0

Return the number of bodies in the model (e.g., two-body/pairwise = 2).

virtual void precompute(const Configuration &config)

Precompute model parameters based on existing model parameters.

int epsilon_index() const

Return the ModelParams index of epsilon.

int sigma_index() const

Return the ModelParams index of sigma.

int cutoff_index() const

Return the ModelParams index of cutoff.

int charge_index() const

Return the ModelParams index of charge.

virtual void serialize(std::ostream &ostr) const

Output a serialized version of the existing model.

std::shared_ptr<Model> deserialize(std::istream &istr)

Return a model given a serialization.

std::shared_ptr<Model> factory(const std::string name, argtype *args)

Return a model given arguments.