Scine::Molassembler::SubstitutionsGenerator Struct Reference

Public Types
using	SubstitutionList = std::vector< std::pair< AtomIndex, AtomIndex >>
	List of real-space atom index to ghost atom index replacements.
using	SubstitutionMap = std::unordered_map< AtomIndex, SubstitutionList >
	Map from interesting atom to list of real-to-ghost atom replacements.

Static Public Member Functions
static SubstitutionMap	removeGhosts (Graph &graph, const PeriodicBoundaryDuplicates &periodics)
	Remove edges from interesting real-space atoms to ghost-space atoms.

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The documentation for this struct was generated from the following file:

• Molassembler/PeriodicBoundaries.h