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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 (span< const int > elnumbers)
 Group (span< const 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'.
void operator+= (const Group &other)
void operator*= (int a)
bool operator== (const Group &other) const
void validate ()
 A group is 'valid' if all of its nonzero atom numbers have the same sign, either positive or negative.
bool valid () const
 True if all non-zero atom numbers have the same sign.
bool operator! () const
int sign () const
size_t size () const
int nAtoms () const
 Number of atoms in the group (>= 0).
int nAtoms (size_t m) const
 Number of atoms of element m (positive or negative).
std::ostream & fmt (std::ostream &s, span< const 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)

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 ( span< const int > elnumbers)
inline

Definition at line 27 of file Group.h.

◆ Group() [4/5]

Group ( span< const size_t > elnumbers)
inline

Definition at line 34 of file Group.h.

◆ Group() [5/5]

Group ( const Group & g)
inline

Definition at line 42 of file Group.h.

◆ ~Group()

virtual ~Group ( )
inlinevirtual

Definition at line 51 of file Group.h.

Member Function Documentation

◆ operator=()

Group & operator= ( const Group & g)
inline

Definition at line 44 of file Group.h.

◆ operator-=()

void operator-= ( const Group & other)
inline

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

Definition at line 56 of file Group.h.

◆ operator+=()

void operator+= ( const Group & other)
inline

Definition at line 62 of file Group.h.

◆ operator*=()

void operator*= ( int a)
inline

Definition at line 68 of file Group.h.

◆ operator==()

bool operator== ( const Group & other) const
inline

Definition at line 74 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 103 of file Group.h.

◆ operator!()

bool operator! ( ) const
inline

Definition at line 106 of file Group.h.

◆ sign()

int sign ( ) const
inline

Definition at line 109 of file Group.h.

◆ size()

size_t size ( ) const
inline

Definition at line 112 of file Group.h.

◆ nAtoms() [1/2]

int nAtoms ( ) const
inline

Number of atoms in the group (>= 0).

Definition at line 117 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 125 of file Group.h.

◆ fmt()

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

Definition at line 39 of file Group.cpp.

◆ operator-

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

Definition at line 82 of file Group.h.

◆ operator+

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

Definition at line 87 of file Group.h.

Member Data Documentation

◆ m_comp

vector<int> m_comp
private

Definition at line 135 of file Group.h.

◆ m_sign

int m_sign
private

Definition at line 136 of file Group.h.

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