nuri::GARigidMolInfo Class Reference

#include <nuri/tools/galign.h>

Public Member Functions
	GARigidMolInfo (const Molecule &mol, const Matrix3Xd &ref, double vdw_scale=0.8, double hetero_scale=0.7, int dcut=6)
const Molecule &	mol () const
const Matrix3Xd &	ref () const
const Vector3d &	cntr () const
double	vdw_scale () const
double	hetero_scale () const
int	dcut () const
const std::vector< internal::GARotationInfo > &	rot_info () const
const ArrayXi &	atom_types () const
auto	vdw_radii () const
auto	vdw_vols () const
const ArrayXXd &	dists () const
const MatrixXd &	nv () const
double	overlap () const
int	n () const

Constructor & Destructor Documentation

GARigidMolInfo()

nuri::GARigidMolInfo::GARigidMolInfo	(	const Molecule &	mol,
		const Matrix3Xd &	ref,
		double	vdw_scale = 0.8,
		double	hetero_scale = 0.7,
		int	dcut = 6 )

Member Function Documentation

atom_types()

const ArrayXi & nuri::GARigidMolInfo::atom_types ( ) const

inline

cntr()

const Vector3d & nuri::GARigidMolInfo::cntr ( ) const

inline

dcut()

int nuri::GARigidMolInfo::dcut ( ) const

inline

dists()

const ArrayXXd & nuri::GARigidMolInfo::dists ( ) const

inline

hetero_scale()

double nuri::GARigidMolInfo::hetero_scale ( ) const

inline

mol()

const Molecule & nuri::GARigidMolInfo::mol ( ) const

inline

n()

int nuri::GARigidMolInfo::n ( ) const

inline

nv()

const MatrixXd & nuri::GARigidMolInfo::nv ( ) const

inline

overlap()

double nuri::GARigidMolInfo::overlap ( ) const

inline

ref()

const Matrix3Xd & nuri::GARigidMolInfo::ref ( ) const

inline

rot_info()

const std::vector< internal::GARotationInfo > & nuri::GARigidMolInfo::rot_info ( ) const

inline

vdw_radii()

auto nuri::GARigidMolInfo::vdw_radii ( ) const

inline

vdw_scale()

double nuri::GARigidMolInfo::vdw_scale ( ) const

inline

vdw_vols()

auto nuri::GARigidMolInfo::vdw_vols ( ) const

inline

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

• include/nuri/tools/galign.h