Group Class Reference

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

#include <Group.h>

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.

Public Member Functions
	Group (size_t n)
	Group (const vector< int > &elnumbers)
	Group (const 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 vector< 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)

Member Function Documentation

operator-=()

void operator-= ( const Group &  other )

inline

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

Definition at line 52 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.

valid()

bool valid ( ) const

inline

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

Definition at line 99 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.

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

• Group.h
• Group.cpp