PotentialFactory
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class PotentialFactory
A list of potentials.
By default, if one of the potentials returns a large energy, then the rest of the potentials are not calculated. This is the default behavior, which can be disabled with remove_opt_overlap() as done in MayerSampling.
Public Functions
Add potential.
Set a potential.
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int num() const
Return the number of potentials.
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void precompute(Configuration *config)
Precompute quantities for optimizations before calculation of energies.
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void precompute(const int index, Configuration *config)
Precompute a particular potential by index.
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double energy(Configuration *config)
Compute the energy of the given configuration.
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double select_energy(const Select &select, Configuration *config)
Compute the energy of the selection in the configuration.
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std::vector<double> stored_energy_profile() const
Return the profile of energies that were last computed.
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double stored_energy() const
Return the last computed value of the energy.
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std::string str() const
Return a human-readable status.
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void change_volume(const double delta_volume, const int dimension, Configuration *config)
Change the volume.
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void revert(const Select &select)
Revert any changes to the configuration due to the last energy computation.
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void finalize(const Select &select, Configuration *config)
Finalize changes due to perturbations.
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void load_cache(const bool load)
Set cache to load energy calculations.
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void unload_cache(const PotentialFactory &factory)
Set cache to unload energy calclatuions.
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void serialize(std::ostream &sstr) const
Serialize.
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PotentialFactory(std::istream &sstr)
Deserialize.