Class Group is an internal class used by class ReactionPath. More...

#include <Group.h>

Public Member Functions
	Group (size_t n)

	Group (const vector_int &elnumbers)

	Group (const std::vector< size_t > &elnumbers)

	Group (const Group &g)

Group &	operator= (const Group &g)

void	operator-= (const Group &other)
	Decrement the atom numbers by those in group 'other'. More...

void	operator+= (const Group &other)

void	operator*= (int a)

bool	operator== (const Group &other) const

void	validate ()

bool	valid () const
	True if all non-zero atom numbers have the same sign. More...

bool	operator! () const

int	sign () const

size_t	size () const

int	nAtoms () const
	Number of atoms in the group (>= 0) More...

int	nAtoms (size_t m) const
	Number of atoms of element m (positive or negative) More...

std::ostream &	fmt (std::ostream &s, const std::vector< std::string > &esymbols) const

Private Attributes
vector_int	m_comp

int	m_sign

Friends
Group	operator- (const Group &g1, const Group &g2)

Group	operator+ (const Group &g1, const Group &g2)

std::ostream &	operator<< (std::ostream &s, const Group &g)

Detailed Description

Class Group is an internal class used by class ReactionPath.

It represents some subset of the atoms of a molecule.

Definition at line 20 of file Group.h.

Constructor & Destructor Documentation

◆ Group() [1/5]

Group ( )

inline

Definition at line 23 of file Group.h.

◆ Group() [2/5]

Group ( size_t n )

inline

Definition at line 24 of file Group.h.

◆ Group() [3/5]

Group ( const vector_int & elnumbers )

inline

Definition at line 27 of file Group.h.

◆ Group() [4/5]

Group ( const std::vector< size_t > & elnumbers )

inline

Definition at line 31 of file Group.h.

◆ Group() [5/5]

Group ( const Group & g )

inline

Definition at line 38 of file Group.h.

◆ ~Group()

virtual ~Group ( )

inlinevirtual

Definition at line 47 of file Group.h.

Member Function Documentation

◆ operator=()

Group & operator= ( const Group & g )

inline

Definition at line 40 of file Group.h.

◆ operator-=()

void operator-= ( const Group & other )

inline

Decrement the atom numbers by those in group 'other'.

Definition at line 52 of file Group.h.

References Group::validate().

◆ operator+=()

void operator+= ( const Group & other )

inline

Definition at line 58 of file Group.h.

◆ operator*=()

void operator*= ( int a )

inline

Definition at line 64 of file Group.h.

◆ operator==()

bool operator== ( const Group & other ) const

inline

Definition at line 70 of file Group.h.

◆ validate()

void validate ( )

A group is 'valid' if all of its nonzero atom numbers have the same sign, either positive or negative. This method checks for this, and if the group is not valid it sets m_sign to -999, and sets all atom numbers to zero.

Definition at line 15 of file Group.cpp.

Referenced by Group::operator-=().

◆ valid()

bool valid ( ) const

inline

True if all non-zero atom numbers have the same sign.

Definition at line 99 of file Group.h.

◆ operator!()

bool operator! ( ) const

inline

Definition at line 102 of file Group.h.

◆ sign()

int sign ( ) const

inline

Definition at line 105 of file Group.h.

◆ size()

size_t size ( ) const

inline

Definition at line 108 of file Group.h.

◆ nAtoms() [1/2]

int nAtoms ( ) const

inline

Number of atoms in the group (>= 0)

Definition at line 113 of file Group.h.

◆ nAtoms() [2/2]

int nAtoms ( size_t m ) const

inline

Number of atoms of element m (positive or negative)

Definition at line 121 of file Group.h.

◆ fmt()

std::ostream & fmt	(	std::ostream &	s,
		const std::vector< std::string > &	esymbols
	)		const

Definition at line 39 of file Group.cpp.

Friends And Related Function Documentation

◆ operator-

Group operator-	(	const Group &	g1,
		const Group &	g2
	)

friend

Definition at line 78 of file Group.h.

◆ operator+

Group operator+	(	const Group &	g1,
		const Group &	g2
	)

friend

Definition at line 83 of file Group.h.

◆ operator<<

std::ostream & operator<<	(	std::ostream &	s,
		const Group &	g
	)

friend

Definition at line 61 of file Group.cpp.

Member Data Documentation

◆ m_comp

vector_int m_comp

private

Definition at line 134 of file Group.h.

◆ m_sign

int m_sign

private

Definition at line 135 of file Group.h.

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

Public Member Functions

Private Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ Group() [1/5]

◆ Group() [2/5]

◆ Group() [3/5]

◆ Group() [4/5]

◆ Group() [5/5]

◆ ~Group()

Member Function Documentation

◆ operator=()

◆ operator-=()

◆ operator+=()

◆ operator*=()

◆ operator==()

◆ validate()

◆ valid()

◆ operator!()

◆ sign()

◆ size()

◆ nAtoms() [1/2]

◆ nAtoms() [2/2]

◆ fmt()

Friends And Related Function Documentation

◆ operator-

◆ operator+

◆ operator<<

Member Data Documentation

◆ m_comp

◆ m_sign