Class Group is an internal class used by class ReactionPath. More...
#include <Group.h>
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) |
|
inline |
| void validate | ( | ) |
|
inline |
|
inline |
|
inline |
| std::ostream & fmt | ( | std::ostream & | s, |
| const vector< string > & | esymbols | ||
| ) | const |
|
friend |