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MPQC
3.0.0-alpha
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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 |