VisitModel

class VisitModel

This class loops a Model over a Configuration or Select.

See Model for a description of the compute methods. These are mirrored by simply switching the calling object and the first argument (.e.g, Model.compute(Visitor, …) vs Visitor.compute(Model, …)

Subclassed by feasst::Background, feasst::DontVisitModel, feasst::Ewald, feasst::LongRangeCorrections, feasst::SlabCorrection, feasst::VisitModelBond, feasst::VisitModelCell, feasst::VisitModelCutoffOuter, feasst::VisitModelIntra, feasst::VisitModelIntraMap, feasst::VisitModelOptLJ, feasst::VisitModelOptRPM

Public Functions

double energy() const

Return the energy.

void set_energy(const double energy)

Set the energy.

void increment_energy(const double energy)

Increment the energy.

void check_energy(Model *model, Configuration *config, const int group_index = 0)

Test if energy of whole system is consistent with sum of energy of selection by particles.

virtual void change_volume(const double delta_volume, const int dimension, Configuration *config)

Change the volume.

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.

Arguments

• energy_cutoff: energy above this value will immediately end loop without computing the energy of the remaining sites in the loop. Must be > 1e10 because too low could result in an accepted trial. If -1, ignore energy_cutoff (default: -1).

• VisitModelInner: derived class VisitModelInner (default: VisitModelInner).