DistGeom::ZMatrix Class Reference

#include <ZMatrix.h>

Classes
struct	InternalCoordinateReference
struct	TorsionDependence
struct	ZMatrixRow
class	Iterator

Public Types
using	iterator = Iterator
using	const_iterator = Iterator
using	reverse_iterator = std::reverse_iterator<iterator>
using	const_reverse_iterator = std::reverse_iterator<const_iterator>

Public Member Functions
	ZMatrix (unsigned int nElements)
void	addElement (unsigned int idx, std::optional< double > length={}, std::optional< unsigned int > bondRef={}, std::optional< double > angle={}, std::optional< unsigned int > angleRef={}, std::optional< TorsionCandidates > torsion={}, std::optional< unsigned int > torionRef={}, std::optional< TorsionDependence > torsionDep={})
const InternalCoordinateReference &	getReferences (const unsigned int atomIdx) const
const std::optional< TorsionDependence > &	getTorsionReference (const unsigned int atomIdx) const
void	updateTorsion (const unsigned int atomIdx, TorsionRange torsion)
void	invertTorsionDependence (const unsigned int atomIdx)
ZMatrixRow	operator[] (unsigned int idx) const
const_iterator	cbegin () const
const_iterator	cend () const
const_reverse_iterator	crbegin () const
const_reverse_iterator	crend () const
iterator	begin ()
iterator	end ()
const_iterator	begin () const
const_iterator	end () const
reverse_iterator	rbegin ()
reverse_iterator	rend ()
const_reverse_iterator	rbegin () const
const_reverse_iterator	rend () const

Friends
std::ostream &	operator<< (std::ostream &os, const ZMatrix &zmat)

Detailed Description

Definition at line 43 of file ZMatrix.h.

Member Typedef Documentation

const_iterator

using DistGeom::ZMatrix::const_iterator = Iterator

Definition at line 114 of file ZMatrix.h.

const_reverse_iterator

using DistGeom::ZMatrix::const_reverse_iterator = std::reverse_iterator<const_iterator>

Definition at line 116 of file ZMatrix.h.

iterator

using DistGeom::ZMatrix::iterator = Iterator

Definition at line 112 of file ZMatrix.h.

reverse_iterator

using DistGeom::ZMatrix::reverse_iterator = std::reverse_iterator<iterator>

Definition at line 115 of file ZMatrix.h.

Constructor & Destructor Documentation

ZMatrix()

DistGeom::ZMatrix::ZMatrix ( unsigned int nElements )

inline

Definition at line 118 of file ZMatrix.h.

Referenced by operator<<.

Member Function Documentation

addElement()

void DistGeom::ZMatrix::addElement ( unsigned int idx, std::optional< double > length = {}, std::optional< unsigned int > bondRef = {}, std::optional< double > angle = {}, std::optional< unsigned int > angleRef = {}, std::optional< TorsionCandidates > torsion = {}, std::optional< unsigned int > torionRef = {}, std::optional< TorsionDependence > torsionDep = {} )

inline

Definition at line 125 of file ZMatrix.h.

begin() [1/2]

iterator DistGeom::ZMatrix::begin ( )

inline

Definition at line 190 of file ZMatrix.h.

Referenced by rend().

begin() [2/2]

const_iterator DistGeom::ZMatrix::begin ( ) const

inline

Definition at line 192 of file ZMatrix.h.

References cbegin().

cbegin()

const_iterator DistGeom::ZMatrix::cbegin ( ) const

inline

Definition at line 180 of file ZMatrix.h.

Referenced by begin(), and crend().

cend()

const_iterator DistGeom::ZMatrix::cend ( ) const

inline

Definition at line 181 of file ZMatrix.h.

Referenced by crbegin(), and end().

crbegin()

const_reverse_iterator DistGeom::ZMatrix::crbegin ( ) const

inline

Definition at line 183 of file ZMatrix.h.

References cend().

Referenced by rbegin().

crend()

const_reverse_iterator DistGeom::ZMatrix::crend ( ) const

inline

Definition at line 186 of file ZMatrix.h.

References cbegin().

Referenced by rend().

end() [1/2]

iterator DistGeom::ZMatrix::end ( )

inline

Definition at line 191 of file ZMatrix.h.

Referenced by rbegin().

end() [2/2]

const_iterator DistGeom::ZMatrix::end ( ) const

inline

Definition at line 196 of file ZMatrix.h.

References cend().

getReferences()

const InternalCoordinateReference & DistGeom::ZMatrix::getReferences ( const unsigned int atomIdx ) const

inline

Definition at line 142 of file ZMatrix.h.

References PRECONDITION.

getTorsionReference()

const std::optional< TorsionDependence > & DistGeom::ZMatrix::getTorsionReference ( const unsigned int atomIdx ) const

inline

Definition at line 150 of file ZMatrix.h.

References PRECONDITION.

invertTorsionDependence()

void DistGeom::ZMatrix::invertTorsionDependence ( const unsigned int atomIdx )

inline

Definition at line 161 of file ZMatrix.h.

References PRECONDITION.

operator[]()

ZMatrixRow DistGeom::ZMatrix::operator[] ( unsigned int idx ) const

inline

Definition at line 169 of file ZMatrix.h.

References PRECONDITION.

rbegin() [1/2]

reverse_iterator DistGeom::ZMatrix::rbegin ( )

inline

Definition at line 198 of file ZMatrix.h.

References end().

rbegin() [2/2]

const_reverse_iterator DistGeom::ZMatrix::rbegin ( ) const

inline

Definition at line 200 of file ZMatrix.h.

References crbegin().

rend() [1/2]

reverse_iterator DistGeom::ZMatrix::rend ( )

inline

Definition at line 199 of file ZMatrix.h.

References begin().

rend() [2/2]

const_reverse_iterator DistGeom::ZMatrix::rend ( ) const

inline

Definition at line 201 of file ZMatrix.h.

References crend().

updateTorsion()

void DistGeom::ZMatrix::updateTorsion ( const unsigned int atomIdx, TorsionRange torsion )

inline

Definition at line 156 of file ZMatrix.h.

References PRECONDITION.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream & os, const ZMatrix & zmat )

friend

Definition at line 211 of file ZMatrix.h.

References ZMatrix().

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

• ZMatrix.h