#include <occ/core/linear_algebra.h>
#include <vector>

Include dependency graph for molecular_symmetry.h:

Classes
struct	occ::core::SymmetryMappingResult
	Result of attempting a transformation with grouped permutations. More...

Namespaces
namespace	occ

namespace	occ::core
	fundamental functionality for linear algebra, utilities, molecules and more

Enumerations
enum class	occ::core::AtomMatchingMethod { occ::core::NearestNeighborGreedy , occ::core::Hungarian }
	Atom-to-atom matching strategy used within each label group. More...

Functions
SymmetryMappingResult	occ::core::try_transformation_with_grouped_permutations (const IVec &labels_A, const Mat3N &positions_A, const IVec &labels_B, const Mat3N &positions_B, const Mat3 &transformation, double rmsd_threshold=1e-3, AtomMatchingMethod method=AtomMatchingMethod::NearestNeighborGreedy)
	Attempts to find a transformation mapping from one set of atoms to another using grouped permutations based on provided labels.

Classes

Namespaces