Sails::AtomSet
class Sails::AtomSet
A class representing a set of atoms.
@constructor AtomSet
Parameters
atom_1Name of atom 1 e.g. C1.atom_2Name of atom 2 e.g. C2.atom_3Name of atom 3 e.g O2.identifierIdentifier of donor atom e.g. 2
Summary
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Members
public std::stringatom1
public std::stringatom2
public std::stringatom3
public intidentifier
publicAtomSet() = default
public inlineAtomSet(std::string atom_1, std::string atom_2, std::string atom_3, int identifier)
public inline std::vector< std::string >get_atom_list() const
Last modified: 08 August 2024