occ::opt::InternalCoordinates Class Reference

#include <internal_coordinates.h>

Classes
struct	Options

Public Member Functions
	InternalCoordinates (const Mat3N &, const IVec &, const Options &={true, false})
	InternalCoordinates (const core::Molecule &, const Options &={true, false})
size_t	size () const
void	build_covalent_bonds ()
void	build_connectivity_matrix ()
void	add_vdw_bonds ()
void	build_bond_coordinates ()
void	build_angle_coordinates ()
void	build_dihedral_coordinates ()
Vec	to_vector (const Mat3N &positions) const
Vec	to_vector_with_template (const Mat3N &positions, const Vec &template_q) const
Mat	wilson_b_matrix (const Mat3N &positions) const
Mat	hessian_guess ()
auto &	bonds () const
auto &	angles () const
auto &	dihedrals () const
auto &	weights () const

Constructor & Destructor Documentation

InternalCoordinates() [1/2]

occ::opt::InternalCoordinates::InternalCoordinates	(	const Mat3N &	,
		const IVec &	,
		const Options &	= {true, false}
	)

InternalCoordinates() [2/2]

occ::opt::InternalCoordinates::InternalCoordinates	(	const core::Molecule &	,
		const Options &	= {true, false}
	)

Member Function Documentation

add_vdw_bonds()

void occ::opt::InternalCoordinates::add_vdw_bonds

(

)

angles()

auto & occ::opt::InternalCoordinates::angles ( ) const

inline

bonds()

auto & occ::opt::InternalCoordinates::bonds ( ) const

inline

build_angle_coordinates()

void occ::opt::InternalCoordinates::build_angle_coordinates

(

)

build_bond_coordinates()

void occ::opt::InternalCoordinates::build_bond_coordinates

(

)

build_connectivity_matrix()

void occ::opt::InternalCoordinates::build_connectivity_matrix

(

)

build_covalent_bonds()

void occ::opt::InternalCoordinates::build_covalent_bonds

(

)

build_dihedral_coordinates()

void occ::opt::InternalCoordinates::build_dihedral_coordinates

(

)

dihedrals()

auto & occ::opt::InternalCoordinates::dihedrals ( ) const

inline

hessian_guess()

Mat occ::opt::InternalCoordinates::hessian_guess

(

)

size()

size_t occ::opt::InternalCoordinates::size ( ) const

inline

to_vector()

Vec occ::opt::InternalCoordinates::to_vector

(

const Mat3N &

positions

)

const

to_vector_with_template()

Vec occ::opt::InternalCoordinates::to_vector_with_template	(	const Mat3N &	positions,
		const Vec &	template_q
	)		const

weights()

auto & occ::opt::InternalCoordinates::weights ( ) const

inline

wilson_b_matrix()

Mat occ::opt::InternalCoordinates::wilson_b_matrix

(

const Mat3N &

positions

)

const

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

• /home/runner/work/occ/occ/include/occ/opt/internal_coordinates.h