RDKit::GaussianShape::CustomFeature Struct Reference

#include <ShapeInput.h>

Public Member Functions
	CustomFeature (const unsigned int t, const RDGeom::Point3D &p, const double r, const std::vector< unsigned int > &a=std::vector< unsigned int >())

Public Attributes
unsigned int	type
RDGeom::Point3D	pos
double	rad
std::vector< unsigned int >	atoms

Detailed Description

Definition at line 77 of file ShapeInput.h.

Constructor & Destructor Documentation

CustomFeature()

RDKit::GaussianShape::CustomFeature::CustomFeature ( const unsigned int t, const RDGeom::Point3D & p, const double r, const std::vector< unsigned int > & a = std::vector<unsigned int>() )

inline

Definition at line 78 of file ShapeInput.h.

References atoms, pos, rad, and type.

Member Data Documentation

atoms

std::vector<unsigned int> RDKit::GaussianShape::CustomFeature::atoms

Definition at line 86 of file ShapeInput.h.

Referenced by CustomFeature().

pos

RDGeom::Point3D RDKit::GaussianShape::CustomFeature::pos

Definition at line 83 of file ShapeInput.h.

Referenced by CustomFeature().

rad

double RDKit::GaussianShape::CustomFeature::rad

Definition at line 84 of file ShapeInput.h.

Referenced by CustomFeature().

type

unsigned int RDKit::GaussianShape::CustomFeature::type

Definition at line 82 of file ShapeInput.h.

Referenced by CustomFeature().

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

• ShapeInput.h