occ::core::MolecularAxisResult Struct Reference

Structure to hold molecular axis calculation results. More...

#include <molecular_axis.h>

Public Attributes
Mat3	axes
	3x3 rotation matrix (axes as rows)
Vec3	center_of_mass
	Center of mass position.
std::vector< int >	axis_atoms
	Atoms used for axis definition (for neighcrys method)
AxisMethod	method
	Method used for calculation.
double	determinant
	Determinant of axes matrix (should be +1 for right-handed)

Detailed Description

Structure to hold molecular axis calculation results.

Member Data Documentation

axes

Mat3 occ::core::MolecularAxisResult::axes

3x3 rotation matrix (axes as rows)

axis_atoms

std::vector<int> occ::core::MolecularAxisResult::axis_atoms

Atoms used for axis definition (for neighcrys method)

center_of_mass

Vec3 occ::core::MolecularAxisResult::center_of_mass

Center of mass position.

determinant

double occ::core::MolecularAxisResult::determinant

Determinant of axes matrix (should be +1 for right-handed)

method

AxisMethod occ::core::MolecularAxisResult::method

Method used for calculation.

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

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