molecular_axis.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/qm/wavefunction.h>
#include <string>
#include <vector>

Include dependency graph for molecular_axis.h:

Classes
struct	occ::core::MolecularAxisResult
	Structure to hold molecular axis calculation results. More...
struct	occ::core::NeighcrysAxisInfo
	Structure for neighcrys-compatible axis file information. More...
class	occ::core::MolecularAxisCalculator
	Molecular axis calculator class. More...

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

Enumerations
enum class	occ::core::AxisMethod { occ::core::None , occ::core::Neighcrys , occ::core::PCA , occ::core::MOI }
	Enumeration of molecular axis calculation methods. More...