DistGeom::TorsionValues Struct Reference

#include <ZMatrixUtils.h>

Public Types
using	value_type = int64_t
using	iterator = std::unordered_set<value_type>::iterator
using	const_iterator = std::unordered_set<value_type>::const_iterator

Public Member Functions
	TorsionValues ()=default
	TorsionValues (std::initializer_list< double > values)
bool	empty () const
std::size_t	size () const
const_iterator	begin () const
const_iterator	end () const
const_iterator	cbegin () const
const_iterator	cend () const
double	sample (RDKit::double_source_type &rng) const
bool	operator== (const TorsionValues &other) const
double	firstValue () const
std::pair< iterator, bool >	insert (const double val)
std::pair< iterator, bool >	insertQ (const int64_t val)
bool	contains (const double value) const

Friends
TorsionValues	merge (TorsionValues lhs, TorsionValues rhs)

Detailed Description

Definition at line 109 of file ZMatrixUtils.h.

Member Typedef Documentation

const_iterator

using DistGeom::TorsionValues::const_iterator = std::unordered_set<value_type>::const_iterator

Definition at line 112 of file ZMatrixUtils.h.

iterator

using DistGeom::TorsionValues::iterator = std::unordered_set<value_type>::iterator

Definition at line 111 of file ZMatrixUtils.h.

value_type

using DistGeom::TorsionValues::value_type = int64_t

Definition at line 110 of file ZMatrixUtils.h.

Constructor & Destructor Documentation

TorsionValues() [1/2]

DistGeom::TorsionValues::TorsionValues ( )

default

Referenced by merge, and operator==().

TorsionValues() [2/2]

DistGeom::TorsionValues::TorsionValues ( std::initializer_list< double > values )

inline

Definition at line 116 of file ZMatrixUtils.h.

References DistGeom::quantize().

Member Function Documentation

begin()

const_iterator DistGeom::TorsionValues::begin ( ) const

inline

Definition at line 126 of file ZMatrixUtils.h.

cbegin()

const_iterator DistGeom::TorsionValues::cbegin ( ) const

inline

Definition at line 128 of file ZMatrixUtils.h.

Referenced by sample().

cend()

const_iterator DistGeom::TorsionValues::cend ( ) const

inline

Definition at line 129 of file ZMatrixUtils.h.

contains()

bool DistGeom::TorsionValues::contains ( const double value ) const

inline

Definition at line 161 of file ZMatrixUtils.h.

References DistGeom::quantize().

empty()

bool DistGeom::TorsionValues::empty ( ) const

inline

Definition at line 124 of file ZMatrixUtils.h.

end()

const_iterator DistGeom::TorsionValues::end ( ) const

inline

Definition at line 127 of file ZMatrixUtils.h.

firstValue()

double DistGeom::TorsionValues::firstValue ( ) const

inline

Definition at line 151 of file ZMatrixUtils.h.

insert()

std::pair< iterator, bool > DistGeom::TorsionValues::insert ( const double val )

inline

Definition at line 153 of file ZMatrixUtils.h.

References DistGeom::quantize().

insertQ()

std::pair< iterator, bool > DistGeom::TorsionValues::insertQ ( const int64_t val )

inline

Definition at line 157 of file ZMatrixUtils.h.

operator==()

bool DistGeom::TorsionValues::operator== ( const TorsionValues & other ) const

inline

Definition at line 148 of file ZMatrixUtils.h.

References TorsionValues().

sample()

double DistGeom::TorsionValues::sample ( RDKit::double_source_type & rng ) const

inline

Definition at line 137 of file ZMatrixUtils.h.

References cbegin(), and size().

size()

std::size_t DistGeom::TorsionValues::size ( ) const

inline

Definition at line 125 of file ZMatrixUtils.h.

Referenced by sample().

Friends And Related Symbol Documentation

merge

TorsionValues merge ( TorsionValues lhs, TorsionValues rhs )

friend

Definition at line 131 of file ZMatrixUtils.h.

References TorsionValues().

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

• ZMatrixUtils.h