Molassembler  3.0.1
Molecule graph and conformer library
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.
 

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