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Group Class Reference

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)
 
Groupoperator= (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: