MPQC
3.0.0-alpha
|
Maps displacements in terms of symmetrized coordinates to property values. More...
#include <chemistry/molecule/findisp.h>
Public Member Functions | |
void | save (StateOut &s) const |
void | restore (StateIn &s) |
citer | begin () const |
citer | end () const |
std::size_t | size () const |
std::pair< Key, Value > | find (Coord c1, DisplacementSize d1) const |
std::pair< Key, Value > | find (Coord c1, DisplacementSize d1, Coord c2, DisplacementSize d2) const |
bool | has (const Key &key) const |
assumes that key is sorted | |
std::pair< Key, Value > | find (const Key &key) const |
assumes that key is sorted | |
citer | find (const Value &value) const |
finds the first instance of value (implemented as dumb O(N) search) | |
void | push (Coord c1, DisplacementSize d1, const Value &v) |
void | push (Coord c1, DisplacementSize d1, Coord c2, DisplacementSize d2, const Value &v) |
void | push (const Key &key, const Value &v) |
assumes that key is sorted | |
Maps displacements in terms of symmetrized coordinates to property values.
Value | the property |