occ::core::SymmetryMappingResult Struct Reference

Result of attempting a transformation with grouped permutations. More...

#include <molecular_symmetry.h>

Public Attributes
bool	success
	Whether a valid mapping was found.
std::vector< int >	permutation
	Permutation mapping transformed atoms to reference atoms.
double	rmsd
	Final RMSD of the best match.

Detailed Description

Result of attempting a transformation with grouped permutations.

Member Data Documentation

permutation

std::vector<int> occ::core::SymmetryMappingResult::permutation

Permutation mapping transformed atoms to reference atoms.

rmsd

double occ::core::SymmetryMappingResult::rmsd

Final RMSD of the best match.

success

bool occ::core::SymmetryMappingResult::success

Whether a valid mapping was found.

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

• /home/runner/work/occ/occ/include/occ/core/molecular_symmetry.h