ModelLJShape

class ModelLJShape : public feasst::ModelOneBody, public feasst::ShapedEntity

Note that the input shape of this model represents the shape of the cavity.

\( U(r) = \epsilon \left( \frac{r}{\sigma} \right)^\alpha \)

Public Functions

ModelLJShape(std::shared_ptr<Shape> shape, const argtype &args = argtype())

Parameters
  • args: alpha: set the exponent (default: 3).

double energy(const Position &wrapped_site, const Site &site, const Configuration &config, const ModelParams &model_params)

Return the energy given the wrapped coordinates, site, config and params.

void serialize(std::ostream &ostr) const

Output a serialized version of the existing model.