EnergyMap

class EnergyMap

Define a generic interface for derived classes to track interaction energy.

Subclassed by feasst::EnergyMapAll, feasst::EnergyMapNeighbor

Public Functions

EnergyMap(const argtype &args = argtype())

args:

  • default_value: set initial or cleared values to this.

double default_value() const

Return the default value.

virtual void clear(const int part1_index, const int site1_index, const int part2_index, const int site2_index)

Clear the interaction.

virtual double update(const double energy, const int part1_index, const int site1_index, const int site1_type, const int part2_index, const int site2_index, const int site2_type, const double squared_distance, const Position *pbc)

Update the interaction.

virtual bool is_queryable() const

Return true if the total interaction energy is stored (e.g., no criteria for inclusion.

double query(const int part1_index, const int site1_index, const int part2_index, const int site2_index)

Return the interaction energy.

void precompute(Configuration *config)

Precompute.

virtual void revert(const Select &select)

Revert any changes from perturbation of selection.

virtual void finalize(const Select &select)

Finalize any changes from perturbation of selection.

virtual double total_energy() const

Return the total energy.

virtual void select_cluster(const NeighborCriteria &cluster_criteria, const Configuration &config, const int particle_node, Select *cluster, const Position &frame_of_reference) const

Add neighboring particles to selection which interact with node based on an energy less than or equal to the tolerance. The cluster also has positions taking into account periodic boundary conditions, which is why frame of reference is used recurisvely.

virtual bool is_cluster_changed(const NeighborCriteria &cluster_criteria, const Select &select, const Configuration &config) const

Compare old and new maps to see if cluster has changed. This is useful for detailed balance with rigid cluster moves.

virtual const NeighborCriteria &neighbor_criteria() const

Return the NeighborCriteria.

virtual void neighbors(const NeighborCriteria &neighbor_criteria, const Configuration &config, const int target_particle, const int target_site, const int given_site_index, Select *neighbors, const int new_map = 0) const

Parameters
  • neighbors: Return of the neighbors

  • new_map: If 1, use newly computed map.

Return the neighbors of target particle and site that are of given site index.