MPQC  3.0.0-alpha
sc::Displacements< Value > Class Template Reference

Maps displacements in terms of symmetrized coordinates to property values. More...

#include <chemistry/molecule/findisp.h>

Public Types

typedef int Coord
 
typedef double DisplacementSize
 
typedef std::pair< Coord, DisplacementSize > KeyElem
 
typedef std::vector< KeyElem > Key
 
typedef std::map< Key, Value >::iterator iter
 
typedef std::map< Key, Value >::const_iterator citer
 

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
 

Detailed Description

template<typename Value>
class sc::Displacements< Value >

Maps displacements in terms of symmetrized coordinates to property values.

Template Parameters
Valuethe property

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

Generated at Sun Jan 26 2020 23:24:04 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.