Group Class Reference#
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.
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'. | |
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. | |
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, 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) |
Constructor & Destructor Documentation
◆ Group() [1/5]
◆ Group() [2/5]
◆ Group() [3/5]
◆ Group() [4/5]
◆ Group() [5/5]
◆ ~Group()
Member Function Documentation
◆ operator=()
◆ operator-=()
|
inline |
◆ operator+=()
◆ operator*=()
◆ operator==()
◆ validate()
void validate | ( | ) |
◆ valid()
|
inline |
◆ operator!()
◆ sign()
◆ size()
◆ nAtoms() [1/2]
|
inline |
◆ nAtoms() [2/2]
|
inline |
◆ fmt()
std::ostream & fmt | ( | std::ostream & | s, |
const vector< string > & | esymbols | ||
) | const |
Friends And Related Symbol Documentation
◆ operator-
◆ operator+
◆ operator<<
|
friend |
Member Data Documentation
◆ m_comp
◆ m_sign
The documentation for this class was generated from the following files:
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