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

#include <Group.h>

Public Member Functions
	Group (size_t n)

	Group (const std::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
std::vector< int >	m_comp

int	m_sign

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

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

void	verifyInputs (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 19 of file Group.h.

Member Function Documentation

void operator-= ( const Group & other )

inline

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

Definition at line 51 of file Group.h.

References Group::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 17 of file Group.cpp.

Referenced by Group::operator-=().

bool valid ( ) const

inline

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

Definition at line 113 of file Group.h.

int nAtoms ( ) const

inline

Number of atoms in the group (>= 0)

Definition at line 127 of file Group.h.

int nAtoms ( size_t m ) const

inline

Number of atoms of element m (positive or negative)

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

Member Function Documentation