1 | /*
|
---|
2 | * FragmentForces.hpp
|
---|
3 | *
|
---|
4 | * Created on: Oct 23, 2014
|
---|
5 | * Author: heber
|
---|
6 | */
|
---|
7 |
|
---|
8 | #ifndef FRAGMENTFORCES_HPP_
|
---|
9 | #define FRAGMENTFORCES_HPP_
|
---|
10 |
|
---|
11 | // include config.h
|
---|
12 | #ifdef HAVE_CONFIG_H
|
---|
13 | #include <config.h>
|
---|
14 | #endif
|
---|
15 |
|
---|
16 | #include <vector>
|
---|
17 |
|
---|
18 | #include "boost/serialization/export.hpp"
|
---|
19 | #include "boost/serialization/vector.hpp"
|
---|
20 |
|
---|
21 | class FragmentForces : public std::vector< std::vector<double> >
|
---|
22 | {
|
---|
23 | //!> let ostream access private parts
|
---|
24 | friend std::ostream & operator<<(std::ostream &ost, const FragmentForces &forces);
|
---|
25 |
|
---|
26 | public:
|
---|
27 | //!> typedef for a vector with three components
|
---|
28 | typedef std::vector<double> force_t;
|
---|
29 | //!> typedef for a vector containing the force per fragment atom
|
---|
30 | typedef std::vector<force_t> forces_t;
|
---|
31 |
|
---|
32 | /** Default constructor for FragmentForces.
|
---|
33 | *
|
---|
34 | */
|
---|
35 | FragmentForces() {}
|
---|
36 |
|
---|
37 | /** Equality operator.
|
---|
38 | *
|
---|
39 | * @param other other instance to check against
|
---|
40 | * @return true - both are equal, false - some FragmentForces differ
|
---|
41 | */
|
---|
42 | bool operator==(const FragmentForces& other) const;
|
---|
43 |
|
---|
44 | bool operator!=(const FragmentForces& other) const
|
---|
45 | {
|
---|
46 | return (!(*this == other));
|
---|
47 | }
|
---|
48 |
|
---|
49 | private:
|
---|
50 | friend class boost::serialization::access;
|
---|
51 | // serialization
|
---|
52 | template <typename Archive>
|
---|
53 | void serialize(Archive& ar, const unsigned int version)
|
---|
54 | {
|
---|
55 | ar & boost::serialization::base_object<forces_t>(*this);
|
---|
56 | }
|
---|
57 | };
|
---|
58 |
|
---|
59 | /** Function to print eigenvalues to ostream.
|
---|
60 | *
|
---|
61 | * @param ost output stream
|
---|
62 | * @param eigenvalues set of eigenvalues to print
|
---|
63 | * @return ref to given ostream for concatenation
|
---|
64 | */
|
---|
65 | std::ostream & operator<<(std::ostream &ost, const FragmentForces &forces);
|
---|
66 |
|
---|
67 | // we need to give this class a unique key for serialization
|
---|
68 | // its is only serialized through its base class FragmentJob
|
---|
69 | BOOST_CLASS_EXPORT_KEY(FragmentForces)
|
---|
70 |
|
---|
71 | #endif /* FRAGMENTFORCES_HPP_ */
|
---|